molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_601/PM7_reference

8-Hydroxy-5-nitroquinoline

601

0

1

O=N(=O)c1ccc(c2c1cccn2)O

3.1.0

O=[N+2](=O)c1ccc(O)c2ncccc12

2024.03.5

C1=CC2=C(C(=CC=C2N(=O)=O)O)N=C1

20240905

[ "PM7" ]

8-Hydroxy-5-nitroquinoline H=-0.41 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "N", "O", "O", "O", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3703999519348145, 0, 0, 2.072499990463257, 0, 1.2417999505996704, 1.4455000162124634, 0.0010999999940395355, 2.402899980545044, 0.0731000006198883, 0.0013000000035390258, 2.408600091934204, -0.7160999774932861, -0.0006000000284984708, 1.2329000234603882, -2.1331000328063965, -0.00139999995008111, 1.3877999782562256, -2.7167999744415283, 0.002099999925121665, 2.649600028991699, -1.9407999515533447, 0.00430000014603138, 3.813800096511841, -0.5623000264167786, 0.0035000001080334187, 3.6984000205993652, -3.030900001525879, -0.007499999832361937, 0.25220000743865967, -2.577899932861328, -0.04190000146627426, -0.8809000253677368, -4.232399940490723, 0.02160000056028366, 0.47839999198913574, 0.16040000319480896, 0.00559999980032444, 4.82390022277832, -0.5479999780654907, 0.0005000000237487257, -0.9502999782562256, 1.937000036239624, 0.00009999999747378752, -0.9301999807357788, 3.1695001125335693, -0.0006000000284984708, 1.2682000398635864, -3.8138999938964844, 0.0026000000070780516, 2.7458999156951904, -2.4098000526428223, 0.006800000090152025, 4.797399997711182, 1.149899959564209, 0.004900000058114529, 4.627799987792969 ]

[ 1, 15, 1, 1, 2, 2, 1, 6, 1, 2, 16, 1, 2, 3, 1, 3, 17, 1, 3, 4, 2, 4, 5, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 11, 1, 7, 8, 2, 8, 18, 1, 8, 9, 1, 9, 10, 2, 9, 19, 1, 10, 14, 1, 11, 12, 2, 11, 13, 2, 14, 20, 1 ]

-1.71544

null

NIST

kJ/mol

null

-3.037584

kJ/mol

MOPAC_602/PM7_reference

8-Methyl-quinoline

602

0

1

Cc1cccc2c1nccc2

3.1.0

Cc1cccc2cccnc12

2024.03.5

CC1=CC=CC2=C1N=CC=C2

20240905

[ "PM7" ]

8-Methyl-quinoline H=40.08 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3738000392913818, 0, 0, 2.105299949645996, 0, 1.2134000062942505, 1.458299994468689, 0, 2.421600103378296, 0.039799999445676804, -0.0005000000237487257, 2.46589994430542, -0.6963000297546387, -0.00139999995008111, 1.2544000148773193, -2.072499990463257, -0.002199999988079071, 1.25, -2.716200113296509, -0.002400000113993883, 2.401900053024292, -2.05430006980896, -0.0019000000320374966, 3.666300058364868, -0.6850000023841858, -0.0015999999595806003, 3.6900999546051025, -3.8124001026153564, -0.002899999963119626, 2.3506999015808105, -0.7803000211715698, -0.0007999999797903001, -1.2655999660491943, 1.9256000518798828, -0.00009999999747378752, -0.9391000270843506, 3.1939001083374023, 0.00009999999747378752, 1.1653000116348267, 2.013700008392334, 0.00039999998989515007, 3.357300043106079, -2.645900011062622, -0.0015999999595806003, 4.5767998695373535, -0.13279999792575836, -0.0010999999940395355, 4.6296000480651855, -1.4372999668121338, -0.8855999708175659, -1.3221999406814575, -1.4550000429153442, 0.8712000250816345, -1.3127000331878662, -0.15150000154972076, 0.010599999688565731, -2.162899971008301 ]

[ 1, 12, 1, 1, 2, 2, 1, 6, 1, 2, 13, 1, 2, 3, 1, 3, 14, 1, 3, 4, 2, 4, 5, 1, 4, 15, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 8, 2, 8, 11, 1, 8, 9, 1, 9, 10, 2, 9, 16, 1, 10, 17, 1, 12, 20, 1, 12, 18, 1, 12, 19, 1 ]

167.69472

null

NIST

kJ/mol

null

169.351584

kJ/mol

MOPAC_603/PM7_reference

8-Oxatricyclo[3,2,1,0(1,5)]octane

603

0

1

C1CC2CCCC(C1)O2

3.1.0

C1CC2CCCC(C1)O2

2024.03.5

C1CC2CCCC(C1)O2

20240905

[ "PM7" ]

8-Oxatricyclo[3,2,1,0(1,5)]octane H=6.4 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5475000143051147, 0, 0, 1.9276000261306763, 0, 1.5719000101089478, 0.9975000023841858, -0.7243000268936157, 2.680799961090088, -0.4336000084877014, -0.5692999958992004, 2.112799882888794, -1.8818999528884888, -1.1019999980926514, 1.9865000247955322, -2.362600088119507, -0.5612000226974487, 0.539900004863739, -1.330899953842163, -0.3790000081062317, -0.692799985408783, -0.05920000001788139, -1.1288000345230103, 0.8611000180244446, -0.24230000376701355, 1.0078999996185303, 0.4526999890804291, 1.9895999431610107, 0.8747000098228455, -0.48399999737739563, 1.9509999752044678, -0.9041000008583069, -0.4749999940395355, 2.0120999813079834, 1.0530999898910522, 1.8740999698638916, 2.921999931335449, -0.459199994802475, 1.6521999835968018, 1.1424000263214111, -0.24230000376701355, 3.651099920272827, 1.285599946975708, -1.7803000211715698, 2.766900062561035, -0.5910999774932861, 0.550000011920929, 2.152400016784668, -2.5585999488830566, -0.7299000024795532, 2.7600998878479004, -1.9098000526428223, -2.1995999813079834, 1.9953999519348145, -2.8266000747680664, 0.41999998688697815, 0.710099995136261, -3.1433000564575195, -1.2515000104904175, 0.1932000070810318, -1.7080999612808228, 0.38670000433921814, -1.3756999969482422, -1.2453999519348145, -1.3260999917984009, -1.2415000200271606 ]

[ 1, 8, 1, 1, 2, 1, 1, 10, 1, 1, 9, 1, 2, 11, 1, 2, 12, 1, 2, 3, 1, 3, 14, 1, 3, 13, 1, 3, 4, 1, 4, 5, 1, 4, 16, 1, 4, 15, 1, 5, 9, 1, 5, 6, 1, 5, 17, 1, 6, 7, 1, 6, 19, 1, 6, 18, 1, 7, 8, 1, 7, 21, 1, 7, 20, 1, 8, 22, 1, 8, 23, 1 ]

26.7776

null

NIST

kJ/mol

null

126.235464

kJ/mol

MOPAC_604/PM7_reference

8-Quinolinamine

604

0

1

Nc1cccc2c1nccc2

3.1.0

Nc1cccc2cccnc12

2024.03.5

C1=CC2=C(C(=C1)N)N=CC=C2

20240905

[ "PM7" ]

8-Quinolinamine H=44.84 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3694000244140625, 0, 0, 2.058199882507324, 0, 1.249899983406067, 1.4325000047683716, 0.00139999995008111, 2.4124999046325684, 0.060100000351667404, 0.0017000000225380063, 2.4251999855041504, -0.7077999711036682, 0.00019999999494757503, 1.236899971961975, -2.1210999488830566, -0.00139999995008111, 1.3080999851226807, -2.745300054550171, -0.0007999999797903001, 2.5339999198913574, -2.0114998817443848, 0.0019000000320374966, 3.7330000400543213, -0.6194999814033508, 0.003000000026077032, 3.7051000595092773, 0.12610000371932983, 0.005900000222027302, 4.856100082397461, -0.569100022315979, -0.00019999999494757503, -0.9289000034332275, 1.9428999423980713, -0.00009999999747378752, -0.9225000143051147, 3.153700113296509, -0.00039999998989515007, 1.280400037765503, -3.835400104522705, -0.002099999925121665, 2.592400074005127, -2.5415000915527344, 0.00279999990016222, 4.678899765014648, 1.1260000467300415, 0.005799999926239252, 4.799699783325195, -0.30379998683929443, 0.005100000184029341, 5.750699996948242, -2.6970999240875244, -0.0032999999821186066, 0.38830000162124634 ]

[ 1, 12, 1, 1, 2, 2, 1, 6, 1, 2, 13, 1, 2, 3, 1, 3, 14, 1, 3, 4, 2, 4, 5, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 19, 1, 7, 8, 2, 8, 15, 1, 8, 9, 1, 9, 10, 2, 9, 16, 1, 10, 11, 1, 11, 17, 1, 11, 18, 1 ]

187.61056

null

NIST

kJ/mol

null

195.363512

kJ/mol

MOPAC_605/PM7_reference

8-Quinolinol

605

0

1

Oc1cccc2c1nccc2

3.1.0

Oc1cccc2cccnc12

2024.03.5

C1=CC2=C(C(=C1)O)N=CC=C2

20240905

[ "PM7" ]

8-Quinolinol H=1.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]

[ 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.378499984741211, 0, 0, 2.063699960708618, 0, 1.2335000038146973, 1.3854999542236328, 0.0003000000142492354, 2.4307000637054443, -0.030700000002980232, 0.00039999998989515007, 2.44950008392334, -0.741599977016449, -0.00019999999494757503, 1.226699948310852, -2.114000082015991, -0.0017000000225380063, 1.1607999801635742, -2.7960000038146973, -0.0026000000070780516, 2.290299892425537, -2.168299913406372, -0.0019000000320374966, 3.574700117111206, -0.8011000156402588, -0.0003000000142492354, 3.6487998962402344, -0.6297000050544739, -0.0007999999797903001, -1.1923999786376953, 1.927899956703186, -0.00039999998989515007, -0.9384999871253967, 3.1552000045776367, 0, 1.2201999425888062, 1.923699975013733, 0.000699999975040555, 3.3752999305725098, -3.890000104904175, -0.004000000189989805, 2.2081000804901123, -2.790299892425537, -0.0024999999441206455, 4.466000080108643, -0.2824999988079071, 0.0003000000142492354, 4.6072001457214355, -1.6247999668121338, -0.0007999999797903001, -1.0707999467849731 ]

[ 1, 11, 1, 1, 2, 2, 1, 6, 1, 2, 12, 1, 2, 3, 1, 3, 13, 1, 3, 4, 2, 4, 5, 1, 4, 14, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 8, 2, 8, 15, 1, 8, 9, 1, 9, 10, 2, 9, 16, 1, 10, 17, 1, 11, 18, 1 ]

6.6944

null

NIST

kJ/mol

null

11.405584

kJ/mol

MOPAC_606/PM7_reference

9,10-Anthroquinone

606

0

1

O=C1c2ccccc2C(=O)c2c1cccc2

3.1.0

O=C1c2ccccc2C(=O)c2ccccc21

2024.03.5

C1=CC=C2C(=C1)C(=O)C3=C(C=CC=C3)C2=O

20240905

[ "PM7" ]

9,10-Anthroquinone H=-18.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.482699990272522, 0, 0, 2.2051000595092773, 0, 1.1972999572753906, 1.5132999420166016, 0.0003000000142492354, 2.5088000297546387, 0.030500000342726707, 0.0012000000569969416, 2.5088999271392822, -0.6916999816894531, 0.0010000000474974513, 1.3114999532699585, -2.0845999717712402, 0.0017000000225380063, 1.337499976158142, -0.6425999999046326, 0.002400000113993883, 3.728600025177002, 3.5980000495910645, 0, 1.170699954032898, 2.1552000045776367, -0.00009999999747378752, -1.2201000452041626, 3.551100015640259, -0.00019999999494757503, -1.2446999549865723, 4.270299911499023, 0, -0.05290000140666962, -2.7574000358581543, 0.00279999990016222, 2.560800075531006, -2.038599967956543, 0.0031999999191612005, 3.752700090408325, -0.625, -0.000699999975040555, -1.0360000133514404, 2.1380999088287354, -0.00019999999494757503, 3.5450000762939453, -2.6431000232696533, 0.00139999995008111, 0.3971000015735626, -0.07159999758005142, 0.0026000000070780516, 4.661499977111816, 4.156799793243408, 0, 2.1110000610351562, 1.5836999416351318, -0.00019999999494757503, -2.1526999473571777, 4.075300216674805, -0.0003000000142492354, -2.1998000144958496, 5.359600067138672, 0, -0.07159999758005142, -3.8466999530792236, 0.0034000000450760126, 2.5790998935699463, -2.5631000995635986, 0.00419999985024333, 4.707600116729736 ]

[ 1, 15, 2, 1, 2, 1, 1, 6, 1, 2, 10, 2, 2, 3, 1, 3, 9, 2, 3, 4, 1, 4, 5, 1, 4, 16, 2, 5, 6, 2, 5, 8, 1, 6, 7, 1, 7, 17, 1, 7, 13, 2, 8, 14, 2, 8, 18, 1, 9, 12, 1, 9, 19, 1, 10, 20, 1, 10, 11, 1, 11, 21, 1, 11, 12, 2, 12, 22, 1, 13, 23, 1, 13, 14, 1, 14, 24, 1 ]

-75.7304

null

NIST

kJ/mol

null

-55.216248

kJ/mol

MOPAC_607/PM7_reference

9,10-Dihydro-9,10[1',2']benzanthracene

607

0

1

c1ccc2c(c1)C1c3c(C2c2c1cccc2)cccc3

3.1.0

c1ccc2c(c1)C1c3ccccc3C2c2ccccc21

2024.03.5

C1=CC2=C(C=C1)C3C4=C(C=CC=C4)C2C5=C3C=CC=C5

20240905

[ "PM7" ]

9,10-Dihydro-9,10[1',2']benzanthracene H=76.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5174000263214111, 0, 0, -0.3950999975204468, 0, -1.4648000001907349, -0.39579999446868896, -1.3704999685287476, 0.5166000127792358, 2.080899953842163, -1.0651999711990356, -0.73580002784729, 2.32669997215271, 0.921500027179718, 0.6370000243186951, 0.16820000112056732, -1.0654000043869019, -2.2005999088287354, -1.22160005569458, 0.9211000204086304, -2.0801000595092773, 0.16740000247955322, -2.4354000091552734, -0.2198999971151352, -1.22160005569458, -1.620300054550171, 1.5961999893188477, 1.0477999448776245, -1.9789999723434448, -1.3681999444961548, 3.4523000717163086, -1.2063000202178955, -0.8319000005722046, 3.7167000770568848, 0.7777000069618225, 0.5382999777793884, -0.09709999710321426, -1.2070000171661377, -3.5495998859405518, -1.4891999959945679, 0.7766000032424927, -3.4475998878479004, -0.09690000116825104, -3.7472000122070312, 0.12520000338554382, -1.4883999824523926, -2.950500011444092, 1.9453999996185303, 4.271599769592285, -0.2720000147819519, -0.1851000040769577, -0.9354000091552734, -0.27309998869895935, -4.171999931335449, -0.9340999722480774, -3.9988999366760254, 1.2197999954223633, -0.4410000145435333, 0.8327999711036682, 0.5763000249862671, 1.8991999626159668, 1.743299961090088, 1.2050000429153442, -1.658400058746338, 1.7430000305175781, -1.5194000005722046, -1.658400058746338, -0.8052999973297119, 2.1668999195098877, 1.4888999462127686, -2.812000036239624, -1.9443000555038452, 3.892400026321411, -2.0239999294281006, -1.3961999416351318, 4.364299774169922, 1.4967999458312988, 1.035599946975708, 0.3328000009059906, -2.024899959564209, -4.121399879455566, -2.1387999057769775, 1.4950000047683716, -3.94320011138916, 0.33329999446868896, -4.571300029754639, -0.4374000132083893, -2.1370999813079834, -3.1598000526428223, 2.7934000492095947, 5.352799892425537, -0.3725999891757965, -0.2533000111579895, -1.1519999504089355, -0.3741999864578247, -5.233399868011475, -1.1497000455856323, -5.027400016784668, 1.5013999938964844 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 21, 1, 2, 5, 2, 2, 6, 1, 3, 7, 2, 3, 8, 1, 4, 9, 2, 4, 10, 1, 5, 11, 1, 5, 12, 1, 6, 13, 2, 6, 22, 1, 7, 14, 1, 7, 11, 1, 8, 15, 2, 8, 23, 1, 9, 11, 1, 9, 16, 1, 10, 17, 2, 10, 24, 1, 11, 25, 1, 12, 26, 1, 12, 18, 2, 13, 18, 1, 13, 27, 1, 14, 19, 2, 14, 28, 1, 15, 19, 1, 15, 29, 1, 16, 30, 1, 16, 20, 2, 17, 20, 1, 17, 31, 1, 18, 32, 1, 19, 33, 1, 20, 34, 1 ]

321.7496

null

NIST

kJ/mol

null

333.117528

kJ/mol

MOPAC_608/PM7_reference

9,10-Dihydro-9-oxoacridine

608

0

1

O=c1c2ccccc2[nH]c2c1cccc2

3.1.0

O=c1c2ccccc2[nH]c2ccccc12

2024.03.5

C1=CC=C2C(=C1)C(=O)C3=C(C=CC=C3)N2

20240905

[ "PM7" ]

9,10-Dihydro-9-oxoacridine H=8.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4696999788284302, 0, 0, 2.1891000270843506, 0, 1.207800030708313, 1.5217000246047974, -0.004800000227987766, 2.4314000606536865, 0.12950000166893005, -0.003000000026077032, 2.4969000816345215, -0.6420000195503235, -0.0019000000320374966, 1.3217999935150146, -2.0387001037597656, -0.0015999999595806003, 1.4168000221252441, -2.658900022506714, -0.002099999925121665, 2.656899929046631, -1.8839000463485718, -0.0024999999441206455, 3.823899984359741, -0.5002999901771545, -0.0024999999441206455, 3.7595999240875244, 2.1658999919891357, 0.0017999999690800905, -1.2144999504089355, 3.5524001121520996, 0.0044999998062849045, -1.2295000553131104, 4.2631001472473145, 0.00570000009611249, -0.022299999371170998, 3.6001999378204346, 0.003599999938160181, 1.1937999725341797, -0.6434999704360962, 0.0017999999690800905, -1.0283000469207764, 2.058199882507324, -0.00139999995008111, 3.2880001068115234, -2.6270999908447266, -0.0010000000474974513, 0.49239999055862427, -3.7432000637054443, -0.0020000000949949026, 2.7284998893737793, -2.3796000480651855, -0.00279999990016222, 4.795899868011475, 0.09279999881982803, -0.002899999963119626, 4.668300151824951, 1.5923999547958374, 0.0013000000035390258, -2.148099899291992, 4.091000080108643, 0.00570000009611249, -2.1733999252319336, 5.354000091552734, 0.008299999870359898, -0.04309999942779541, 4.1579999923706055, 0.004399999976158142, 2.1245999336242676 ]

[ 1, 15, 2, 1, 2, 1, 1, 6, 1, 2, 11, 2, 2, 3, 1, 3, 14, 2, 3, 4, 1, 4, 5, 1, 4, 16, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 17, 1, 7, 8, 2, 8, 18, 1, 8, 9, 1, 9, 10, 2, 9, 19, 1, 10, 20, 1, 11, 21, 1, 11, 12, 1, 12, 22, 1, 12, 13, 2, 13, 23, 1, 13, 14, 1, 14, 24, 1 ]

34.7272

null

NIST

kJ/mol

null

54.061464

kJ/mol

MOPAC_609/PM7_reference

9,10-Dihydro-phenanthrene

609

0

1

c1ccc2c(-c3ccccc3CC2)c1

3.1.0

c1ccc2c(c1)CCc1ccccc1-2

2024.03.5

C1CC2=CC=CC=C2C3=C1C=CC=C3

20240905

[ "PM7" ]

9,10-Dihydro-phenanthrene H=37.07 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3931000232696533, 0, 0, 2.091200113296509, 0, 1.205199956893921, 1.3956999778747559, -0.01269999984651804, 2.4126999378204346, 0.0024999999441206455, -0.0203000009059906, 2.4168999195098877, -0.7077000141143799, 0.006599999964237213, 1.2043999433517456, -2.1721999645233154, 0.024900000542402267, 1.2381999492645264, -2.833199977874756, -0.42559999227523804, 2.393899917602539, -2.026099920272827, -0.8955000042915344, 3.563999891281128, -0.7530999779701233, -0.04780000075697899, 3.7091000080108643, -4.225500106811523, -0.43950000405311584, 2.4439001083374023, -4.968800067901611, 0.011699999682605267, 1.3550000190734863, -4.319300174713135, 0.48350000381469727, 0.21699999272823334, -2.9274001121520996, 0.49230000376701355, 0.16009999811649323, -0.5357000231742859, -0.01360000018030405, -0.9480000138282776, 1.934399962425232, -0.0017999999690800905, -0.9434999823570251, 3.178999900817871, 0.0052999998442828655, 1.205399990081787, 1.9431999921798706, -0.021199999377131462, 3.352400064468384, -1.753999948501587, -1.9637999534606934, 3.4166998863220215, -2.611799955368042, -0.8604000210762024, 4.502900123596191, -0.13099999725818634, -0.4404999911785126, 4.536499977111816, -1.0219000577926636, 0.9916999936103821, 3.9992001056671143, -4.735099792480469, -0.7989000082015991, 3.3350000381469727, -6.055699825286865, -0.0003000000142492354, 1.3971999883651733, -4.897900104522705, 0.8474000096321106, -0.6291000247001648, -2.430000066757202, 0.8755999803543091, -0.7296000123023987 ]

[ 1, 15, 1, 1, 2, 2, 1, 6, 1, 2, 16, 1, 2, 3, 1, 3, 17, 1, 3, 4, 2, 4, 5, 1, 4, 18, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 14, 2, 7, 8, 1, 8, 11, 2, 8, 9, 1, 9, 19, 1, 9, 10, 1, 9, 20, 1, 10, 22, 1, 10, 21, 1, 11, 12, 1, 11, 23, 1, 12, 13, 2, 12, 24, 1, 13, 25, 1, 13, 14, 1, 14, 26, 1 ]

155.10088

null

NIST

kJ/mol

null

155.276608

kJ/mol

MOPAC_610/PM7_reference

9,10-Dimethyl-1,2-benzanthracene

610

0

1

Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3

3.1.0

Cc1c2ccccc2c(C)c2c1ccc1ccccc12

2024.03.5

CC1=C2C=CC3=C(C=CC=C3)C2=C(C)C4=CC=CC=C14

20240905

[ "PM7" ]

9,10-Dimethyl-1,2-benzanthracene H=66.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.006000000052154064, -0.011800000444054604, 0.056699998676776886, 1.4247000217437744, -0.010599999688565731, 0.06310000270605087, -0.6796000003814697, 1.1710000038146973, 0.07599999755620956, 2.1082000732421875, 1.1734000444412231, 0.08959999680519104, 1.4204000234603882, 2.4249000549316406, 0.11559999734163284, 0.005499999970197678, 2.4235999584198, 0.10050000250339508, 2.1266000270843506, 3.656399965286255, 0.18889999389648438, -0.6937999725341797, 3.65939998626709, 0.0731000006198883, 0.010099999606609344, 4.8520002365112305, 0.1777999997138977, -2.1791000366210938, 3.6273999214172363, -0.07930000126361847, 1.427299976348877, 4.840099811553955, 0.3905999958515167, -0.6352999806404114, 6.134300231933594, -0.019600000232458115, 2.062999963760376, 6.091899871826172, 0.7878000140190125, 3.6026999950408936, 3.6328999996185303, -0.03449999913573265, 1.4083000421524048, 7.313199996948242, 0.5383999943733215, 3.2809998989105225, 6.126999855041504, 1.4916000366210938, 0.041200000792741776, 7.298500061035156, 0.07569999992847443, 2.0495998859405518, 8.531599998474121, 0.8210999965667725, 3.8959999084472656, 7.331099987030029, 1.7932000160217285, 3.2955000400543213, 8.541000366210938, 1.4235999584197998, -0.5188999772071838, -0.9642000198364258, 0.03959999978542328, 1.9505000114440918, -0.9627000093460083, 0.05270000174641609, -1.7681000232696533, 1.1663999557495117, 0.0763000026345253, 3.197200059890747, 1.1706000566482544, 0.10840000212192535, -2.6498000621795654, 3.0611000061035156, 0.7401000261306763, -2.469899892807007, 3.1510000228881836, -1.0282000303268433, -2.647700071334839, 4.620200157165527, -0.06679999828338623, -1.69159996509552, 6.131999969482422, -0.29429998993873596, 4.151800155639648, 3.2992000579833984, 0.8572999835014343, 3.999799966812134, 4.615900039672852, -0.3310000002384186, 3.8689000606536865, 2.9539999961853027, -0.8608999848365784, 3.7314000129699707, 5.1981000900268555, 1.8401999473571777, -0.43130001425743103, 8.253700256347656, -0.14470000565052032, 1.5525000095367432, 9.46780014038086, 0.5756000280380249, 4.844600200653076, 7.341700077056885, 2.325700044631958, 3.7992000579833984, 9.481599807739258, 1.6338000297546387 ]

[ 1, 21, 1, 1, 2, 2, 1, 3, 1, 2, 22, 1, 2, 4, 1, 3, 23, 1, 3, 6, 2, 4, 24, 1, 4, 5, 2, 5, 6, 1, 5, 7, 1, 6, 8, 1, 7, 14, 1, 7, 11, 2, 8, 10, 1, 8, 9, 2, 9, 12, 1, 9, 11, 1, 10, 26, 1, 10, 27, 1, 10, 25, 1, 11, 13, 1, 12, 28, 1, 12, 17, 2, 13, 15, 2, 13, 16, 1, 14, 31, 1, 14, 30, 1, 14, 29, 1, 15, 17, 1, 15, 18, 1, 16, 19, 2, 16, 32, 1, 17, 33, 1, 18, 34, 1, 18, 20, 2, 19, 20, 1, 19, 35, 1, 20, 36, 1 ]

277.3992

null

NIST

kJ/mol

null

266.43712

kJ/mol

MOPAC_611/PM7_reference

9,10-Dimethylphenanthrene

611

0

1

Cc1c(C)c2ccccc2c2c1cccc2

3.1.0

Cc1c(C)c2ccccc2c2ccccc12

2024.03.5

CC1=C(C)C2=CC=CC=C2C3=C1C=CC=C3

20240905

[ "PM7" ]

9,10-Dimethylphenanthrene H=40 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.378600001335144, 0, 0, 2.0771000385284424, 0, 1.2187999486923218, 1.382099986076355, 0.006099999882280827, 2.409600019454956, -0.03189999982714653, 0.007899999618530273, 2.43179988861084, -0.7303000092506409, -0.0024999999441206455, 1.2094999551773071, -2.177299976348877, -0.02199999988079071, 1.2146999835968018, -2.86680006980896, -0.02590000070631504, 2.441999912261963, -2.1273000240325928, 0.0031999999191612005, 3.6861000061035156, -0.7631000280380249, 0.019500000402331352, 3.6810998916625977, -4.2804999351501465, -0.06040000170469284, 2.430299997329712, -4.983500003814697, -0.08540000021457672, 1.2445000410079956, -4.294300079345703, -0.07559999823570251, 0.020500000566244125, -2.916100025177002, -0.043800000101327896, 0.010599999688565731, -0.5340999960899353, -0.00009999999747378752, -0.949999988079071, 1.9313000440597534, -0.0003000000142492354, -0.9369000196456909, 3.1647000312805176, -0.003700000001117587, 1.2142000198364258, 1.9362000226974487, 0.008299999870359898, 3.3466999530792236, -2.925600051879883, 0.01489999983459711, 4.9496002197265625, 0.043699998408555984, 0.04989999905228615, 4.9390997886657715, -4.8277997970581055, -0.06859999895095825, 3.371299982070923, -6.070899963378906, -0.11389999836683273, 1.2476999759674072, -4.854300022125244, -0.09430000185966492, -0.9117000102996826, -2.3893001079559326, -0.03759999945759773, -0.9434999823570251, -3.5374999046325684, -0.8955000042915344, 5.038899898529053, -3.59879994392395, 0.8845999836921692, 4.985499858856201, -2.309299945831299, 0.06459999829530716, 5.857699871063232, 0.6797999739646912, -0.8443999886512756, 5.02239990234375, 0.6940000057220459, 0.9369999766349792, 4.971700191497803, -0.5672000050544739, 0.08169999718666077, 5.851600170135498 ]

[ 1, 15, 1, 1, 2, 2, 1, 6, 1, 2, 16, 1, 2, 3, 1, 3, 17, 1, 3, 4, 2, 4, 5, 1, 4, 18, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 14, 2, 7, 8, 1, 8, 11, 2, 8, 9, 1, 9, 10, 2, 9, 19, 1, 10, 20, 1, 11, 12, 1, 11, 21, 1, 12, 13, 2, 12, 22, 1, 13, 23, 1, 13, 14, 1, 14, 24, 1, 19, 26, 1, 19, 25, 1, 19, 27, 1, 20, 29, 1, 20, 28, 1, 20, 30, 1 ]

167.36

null

NIST

kJ/mol

null

167.096408

kJ/mol

MOPAC_612/PM7_reference

9,10-Phenanthroquinone

612

0

1

O=C1C(=O)c2ccccc2-c2c1cccc2

3.1.0

O=C1C(=O)c2ccccc2-c2ccccc21

2024.03.5

C1=CC=C2C(=C1)C3=CC=CC=C3C(=O)C2=O

20240905

[ "PM7" ]

9,10-Phenanthroquinone H=-11.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4687999486923218, 0, 0, 2.1659998893737793, 0, 1.2197999954223633, 1.419600009918213, -0.03620000183582306, 2.492000102996826, 0.04769999906420708, -0.6972000002861023, 2.3935999870300293, -0.6969000101089478, -0.3650999963283539, 1.1639000177383423, -2.088399887084961, -0.41510000824928284, 1.179800033569336, -0.7330999970436096, 0.35749998688697815, -1.1335999965667725, -2.807499885559082, -0.06769999861717224, 0.037300001829862595, -2.127500057220459, 0.3253999948501587, -1.1124000549316406, 3.5576000213623047, 0.032499998807907104, 1.2503000497817993, 2.2018001079559326, -0.009700000286102295, -1.1886999607086182, 3.596400022506714, 0.004800000227987766, -1.1588000059127808, 4.276500225067139, 0.03350000083446503, 0.055799998342990875, 1.826300024986267, 0.41920000314712524, 3.5267999172210693, -0.362199991941452, -1.4282000064849854, 3.254300117492676, -2.6085000038146973, -0.725600004196167, 2.0899999141693115, -0.22259999811649323, 0.6722999811172485, -2.0427000522613525, -3.8952999114990234, -0.10109999775886536, 0.046799998730421066, -2.685800075531006, 0.6090999841690063, -2.004300117492676, 4.078100204467773, 0.05559999868273735, 2.2112998962402344, 1.6912000179290771, -0.03590000048279762, -2.1503000259399414, 4.154399871826172, -0.005200000014156103, -2.0950000286102295, 5.364500045776367, 0.05420000106096268, 0.07460000365972519 ]

[ 1, 8, 2, 1, 2, 1, 1, 6, 1, 2, 12, 2, 2, 3, 1, 3, 11, 2, 3, 4, 1, 4, 5, 1, 4, 15, 2, 5, 6, 1, 5, 16, 2, 6, 7, 2, 7, 9, 1, 7, 17, 1, 8, 18, 1, 8, 10, 1, 9, 10, 2, 9, 19, 1, 10, 20, 1, 11, 14, 1, 11, 21, 1, 12, 22, 1, 12, 13, 1, 13, 23, 1, 13, 14, 2, 14, 24, 1 ]

-46.4424

null

NIST

kJ/mol

null

-29.158296

kJ/mol

MOPAC_613/PM7_reference

9,9'-Bi-9H-fluorene

613

0

1

c1ccc2-c3c(C(c2c1)C1c2ccccc2-c2c1cccc2)cccc3

3.1.0

c1ccc2c(c1)-c1ccccc1C2C1c2ccccc2-c2ccccc21

2024.03.5

C1=CC=C2C3=C(C=CC=C3)C(C4C5=CC=CC=C5C6=CC=CC=C46)C2=C1

20240905

[ "PM7" ]

9,9'-Bi-9H-fluorene H=95.4 HR=B3LYP

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5147000551223755, 0, 0, 1.8417999744415283, 0, 1.4804999828338623, 2.0750999450683594, 1.2350000143051147, -0.7243000268936157, -0.49000000953674316, 0.026599999517202377, 1.330899953842163, -0.8672000169754028, -0.015599999576807022, -1.0729000568389893, 0.6485999822616577, 0.03310000151395798, 2.2455999851226807, 3.0759999752044678, -0.01119999960064888, 2.097899913787842, 3.583899974822998, 1.1720999479293823, -0.8411999940872192, 1.860700011253357, 2.5143001079559326, 0.06069999933242798, -1.850000023841858, 0.047200001776218414, 1.5809999704360962, -2.2446999549865723, 0.00419999985024333, -0.8148999810218811, 0.6966999769210815, 0.07769999653100967, 3.627000093460083, 3.121299982070923, 0.0348999984562397, 3.496999979019165, 4.172999858856201, 2.276599884033203, -0.17389999330043793, 4.366499900817871, 0.2282000035047531, -1.4737999439239502, 3.108099937438965, 3.1024999618530273, 0.38909998536109924, 0.6769000291824341, 3.099600076675415, 0.4611999988555908, -2.72760009765625, 0.03689999878406525, 0.48980000615119934, 1.9509999752044678, 0.08190000057220459, 4.249000072479248, 5.547299861907959, 2.4251999855041504, -0.1348000019788742, 5.758800029754639, 0.38339999318122864, -1.4329999685287476, 3.1654999256134033, 4.264500141143799, 1.1369999647140503, 0.7384999990463257, 4.2758002281188965, 1.218999981880188, 6.339099884033203, 1.4625999927520752, -0.7731999754905701, 1.9628000259399414, 4.84689998626709, 1.5542999505996704, 1.905900001525879, -0.9275000095367432, -0.48399999737739563, 1.6085000038146973, 1.3187999725341797, -1.7359000444412231, -0.4997999966144562, -0.0414000004529953, -2.094899892807007, 3.9946999549865723, -0.03720000013709068, 1.5151000022888184, -2.230600118637085, 0.07090000063180923, 2.598299980163574, -2.943000078201294, -0.006099999882280827, -1.6490000486373901, -0.21469999849796295, 0.11190000176429749, 4.216800212860107, 4.087900161743164, 0.03869999945163727, 3.9974000453948975, 3.9223999977111816, -0.6169000267982483, -1.9921000003814697, -0.2833000123500824, 2.652600049972534, 0.21080000698566437, -3.800600051879883, 0.05350000038743019, 0.6687999963760376, 2.0078001022338867, 0.12349999696016312, 5.334700107574463, 6.003699779510498, 3.267400026321411, 0.37770000100135803, 6.391300201416016, -0.35190001130104065, -1.9257999658584595, 4.11899995803833, 4.714300155639648, 1.3978999853134155, -0.1868000030517578, 4.742599964141846, 1.5514999628067017, 7.422100067138672, 1.5641000270843506, -0.7519000172615051, 1.9891999959945679, 5.757800102233887, 2.1486001014709473 ]

[ 1, 6, 2, 1, 2, 1, 1, 5, 1, 2, 4, 1, 2, 27, 1, 2, 3, 1, 3, 8, 2, 3, 7, 1, 4, 28, 1, 4, 9, 1, 4, 10, 1, 5, 11, 2, 5, 7, 1, 6, 29, 1, 6, 12, 1, 7, 13, 2, 8, 30, 1, 8, 14, 1, 9, 16, 2, 9, 15, 1, 10, 17, 2, 10, 18, 1, 11, 19, 1, 11, 31, 1, 12, 32, 1, 12, 19, 2, 13, 33, 1, 13, 20, 1, 14, 34, 1, 14, 20, 2, 15, 21, 2, 15, 17, 1, 16, 35, 1, 16, 22, 1, 17, 23, 1, 18, 36, 1, 18, 24, 2, 19, 37, 1, 20, 38, 1, 21, 25, 1, 21, 39, 1, 22, 40, 1, 22, 25, 2, 23, 41, 1, 23, 26, 2, 24, 42, 1, 24, 26, 1, 25, 43, 1, 26, 44, 1 ]

399.1536

null

B3LYP

kJ/mol

null

424.153

kJ/mol

MOPAC_614/PM7_reference

9,9'-Dimethyl-9,9'-bifluorene

614

0

1

CC1(c2ccccc2-c2c1cccc2)C1(C)c2ccccc2-c2c1cccc2

3.1.0

CC1(C2(C)c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21

2024.03.5

CC1(C2=C(C=CC=C2)C3=C1C=CC=C3)C4(C)C5=CC=CC=C5C6=CC=CC=C64

20240905

[ "PM7" ]

9,9'-Dimethyl-9,9'-bifluorene H=94.3 HR=B3LYP

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5255999565124512, 0, 0, 1.823099970817566, 0, 1.4962999820709229, 2.0764000415802, 1.3056000471115112, -0.6743999719619751, -0.49129998683929443, 0.25440001487731934, 1.3065999746322632, -0.8788999915122986, -0.2583000063896179, -1.031599998474121, 0.6373000144958496, 0.2531999945640564, 2.2330000400543213, 3.007200002670288, -0.2563999891281128, 2.1566998958587646, 1.819599986076355, 1.2819000482559204, -2.178100109100342, 3.6010000705718994, 1.3329999446868896, -0.6326000094413757, -1.8480000495910645, 0.3605000078678131, 1.5490000247955322, -2.2553999423980713, -0.1606999933719635, -0.7843000292778015, 0.6633999943733215, 0.3555000126361847, 3.611299991607666, 3.032099962234497, -0.16339999437332153, 3.5553998947143555, 3.029900074005127, 1.042099952697754, -2.8791000843048096, 0.6498000025749207, 1.5058000087738037, -2.8740999698638916, 4.132500171661377, 1.0755000114440918, -1.9226000308990479, 4.445899963378906, 1.6186000108718872, 0.420199990272522, -2.732300043106079, 0.16590000689029694, 0.4803999960422516, 1.8835999965667725, 0.15889999270439148, 4.270299911499023, 3.043299913406372, 0.9192000031471252, -4.255799770355225, 0.6643000245094299, 1.3895000219345093, -4.271200180053711, 5.497300148010254, 0.996399998664856, -2.127500057220459, 5.830399990081787, 1.5503000020980835, 0.21040000021457672, 1.837499976158142, 1.0794999599456787, -4.950200080871582, 6.3480000495910645, 1.222599983215332, -1.038100004196167, 2.0732998847961426, -1.2591999769210815, -0.6628999710083008, 1.4938000440597534, 2.564500093460083, -0.04100000113248825, -0.5192000269889832, -0.546500027179718, -2.0181000232696533, 3.9061999320983887, -0.5375000238418579, 1.6102999448776245, -2.223099946975708, 0.5742999911308289, 2.545599937438965, -2.9558000564575195, -0.3483000099658966, -1.5956000089645386, -0.24120000004768372, 0.567799985408783, 4.173399925231934, 3.9642999172210693, -0.35179999470710754, 4.084000110626221, -0.26820001006126404, 1.781599998474121, -2.3577001094818115, 4.052999973297119, 1.904099941253662, 1.3947999477386475, -3.8029000759124756, 0.2535000145435333, 0.6506999731063843, 1.924299955368042, 0.24210000038146973, 5.354000091552734, 3.967099905014038, 0.7184000015258789, -4.790500164031982, -0.257099986076355, 1.549299955368042, -4.827300071716309, 5.90339994430542, 0.7799999713897705, -3.111299991607666, 6.50439977645874, 1.7620999813079834, 1.0378999710083008, 1.8278000354766846, 0.9787999987602234, -6.033199787139893, 7.424499988555908, 1.1588000059127808, -1.1793999671936035, 3.169100046157837, -1.2956000566482544, -0.6132000088691711, 1.7961000204086304, -1.3106000423431396, -1.7235000133514404, 1.6877000331878662, -2.162600040435791, -0.17399999499320984, 1.8974000215530396, 3.4684998989105225, -0.5138000249862671, 1.72160005569458, 2.6178998947143555, 1.0313999652862549, 0.40130001306533813, 2.5971999168395996, -0.14059999585151672 ]

[ 1, 6, 2, 1, 2, 1, 1, 5, 1, 2, 4, 1, 2, 27, 1, 2, 3, 1, 3, 8, 2, 3, 7, 1, 4, 9, 1, 4, 10, 1, 4, 28, 1, 5, 11, 2, 5, 7, 1, 6, 29, 1, 6, 12, 1, 7, 13, 2, 8, 30, 1, 8, 14, 1, 9, 15, 2, 9, 16, 1, 10, 17, 2, 10, 18, 1, 11, 19, 1, 11, 31, 1, 12, 32, 1, 12, 19, 2, 13, 33, 1, 13, 20, 1, 14, 34, 1, 14, 20, 2, 15, 21, 1, 15, 17, 1, 16, 22, 2, 16, 35, 1, 17, 23, 1, 18, 24, 2, 18, 36, 1, 19, 37, 1, 20, 38, 1, 21, 25, 2, 21, 39, 1, 22, 25, 1, 22, 40, 1, 23, 41, 1, 23, 26, 2, 24, 26, 1, 24, 42, 1, 25, 43, 1, 26, 44, 1, 27, 46, 1, 27, 45, 1, 27, 47, 1, 28, 48, 1, 28, 50, 1, 28, 49, 1 ]

394.5512

null

B3LYP

kJ/mol

null

392.714424

kJ/mol

MOPAC_615/PM7_reference

9-Ethyl-9H-carbazole

615

0

1

CCn1c2ccccc2c2c1cccc2

3.1.0

CCn1c2ccccc2c2ccccc21

2024.03.5

CCN1C2=C(C=CC=C2)C3=CC=CC=C31

20240905

[ "PM7" ]

9-Ethyl-9H-carbazole H=40.56 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.391800045967102, 0, 0, 2.1159000396728516, 0, 1.2000999450683594, 1.478700041770935, 0.0008999999845400453, 2.435699939727783, 0.08399999886751175, 0.0006000000284984708, 2.4395999908447266, -0.6654999852180481, -0.004600000102072954, 1.218000054359436, -2.0631000995635986, -0.01600000075995922, 1.5844999551773071, -2.1161000728607178, -0.017799999564886093, 3.0167999267578125, -0.807699978351593, 0.06710000336170197, 3.525099992752075, -0.44589999318122864, -0.27410000562667847, 4.894800186157227, -3.3326001167297363, -0.04399999976158142, 3.698499917984009, -4.49429988861084, -0.06129999831318855, 2.9351999759674072, -4.452899932861328, -0.05249999836087227, 1.5342999696731567, -3.240999937057495, -0.0284000001847744, 0.8504999876022339, -0.5608000159263611, 0.002899999963119626, -0.9319999814033508, 1.9296000003814697, 0.0010999999940395355, -0.9448999762535095, 3.204900026321411, -0.0008999999845400453, 1.1617000102996826, 2.0448999404907227, 0.00279999990016222, 3.359600067138672, -0.387800008058548, -1.7901999950408936, 5.111100196838379, -5.461599826812744, -0.08240000158548355, 3.436500072479248, -5.385499954223633, -0.06499999761581421, 0.9754999876022339, -3.210599899291992, -0.0203000009059906, -0.23669999837875366, -3.3715999126434326, -0.048700001090765, 4.781400203704834, 0.5397999882698059, 0.1923999935388565, 5.129499912261963, -1.1892000436782837, 0.1906999945640564, 5.584799766540527, -1.357100009918213, -2.261399984359741, 4.904099941253662, 0.3456000089645386, -2.2616000175476074, 4.444399833679199, -0.10949999839067459, -2.0339999198913574, 6.141499996185303 ]

[ 1, 15, 1, 1, 2, 2, 1, 6, 1, 2, 16, 1, 2, 3, 1, 3, 17, 1, 3, 4, 2, 4, 5, 1, 4, 18, 1, 5, 6, 2, 5, 9, 1, 6, 7, 1, 7, 14, 2, 7, 8, 1, 8, 9, 1, 8, 11, 2, 9, 10, 1, 10, 19, 1, 10, 24, 1, 10, 25, 1, 11, 12, 1, 11, 23, 1, 12, 13, 2, 12, 20, 1, 13, 14, 1, 13, 21, 1, 14, 22, 1, 19, 27, 1, 19, 26, 1, 19, 28, 1 ]

169.70304

null

NIST

kJ/mol

null

200.325736

kJ/mol

MOPAC_616/PM7_reference

9-Methyl-9H-fluorene

616

0

1

CC1c2ccccc2-c2c1cccc2

3.1.0

CC1c2ccccc2-c2ccccc21

2024.03.5

CC1C2=C(C=CC=C2)C3=CC=CC=C13

20240905

[ "PM7" ]

9-Methyl-9H-fluorene H=35.38 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4000999927520752, 0, 0, 2.1136999130249023, 0, 1.195099949836731, 1.4507999420166016, -0.0003000000142492354, 2.4296998977661133, 0.07079999893903732, -0.0038999998942017555, 2.4339001178741455, -0.6575000286102295, -0.003800000064074993, 1.2168999910354614, -2.084199905395508, -0.006200000178068876, 1.5292999744415283, -2.2369000911712646, -0.006000000052154064, 2.9393999576568604, -0.8801000118255615, -0.003599999938160181, 3.6138999462127686, -0.6855999827384949, -1.2300000190734863, 4.50029993057251, -3.4921998977661133, -0.004399999976158142, 3.513000011444092, -4.610300064086914, -0.008100000210106373, 2.6684000492095947, -4.462100028991699, -0.011099999770522118, 1.284500002861023, -3.1902999877929688, -0.008999999612569809, 0.6988000273704529, -0.554099977016449, 0.0015999999595806003, -0.9347000122070312, 1.9336999654769897, 0.0007999999797903001, -0.9484000205993652, 3.2018001079559326, 0.00039999998989515007, 1.1750999689102173, 2.015199899673462, 0.0006000000284984708, 3.357800006866455, -0.7480000257492065, 0.9302999973297119, 4.212600231170654, -0.8181999921798706, -2.157900094985962, 3.927799940109253, 0.3206000030040741, -1.2529000043869019, 4.9344000816345215, -1.410099983215332, -1.2460999488830566, 5.322700023651123, -3.616499900817871, -0.0019000000320374966, 4.5920000076293945, -5.6072998046875, -0.00860000029206276, 3.1048998832702637, -5.343299865722656, -0.014700000174343586, 0.6460999846458435, -3.0778000354766846, -0.010099999606609344, -0.38199999928474426 ]

[ 1, 15, 1, 1, 2, 2, 1, 6, 1, 2, 16, 1, 2, 3, 1, 3, 17, 1, 3, 4, 2, 4, 5, 1, 4, 18, 1, 5, 6, 2, 5, 9, 1, 6, 7, 1, 7, 14, 2, 7, 8, 1, 8, 11, 2, 8, 9, 1, 9, 19, 1, 9, 10, 1, 10, 20, 1, 10, 21, 1, 10, 22, 1, 11, 12, 1, 11, 23, 1, 12, 13, 2, 12, 24, 1, 13, 25, 1, 13, 14, 1, 14, 26, 1 ]

148.02992

null

NIST

kJ/mol

null

181.296904

kJ/mol

MOPAC_617/PM7_reference

AlS3I (FAMLEK)

617

0

1

C[S]1[Al]2(I)S[Al]3([S]([Al]1(I)S[Al]([S]2C)([S]3C)I)C)I

3.1.0

C[S+]1[AlH+]2(I)S[AlH+]3(I)[S+](C)[AlH+]1(I)S[AlH+](I)([S+]2C)[S+]3C

2024.03.5

C[S]1[Al]2(S[Al]3([S](C)[Al]1(S[Al]([S]2C)([S]3C)I)I)I)I

20240905

[ "XYZ", "KING", "PM7" ]

AlS3I (FAMLEK) H=-322.3 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 13, 16, 13, 53, 53, 53, 53, 13, 13, 16, 16, 16, 16, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6 ]

[ "Al", "S", "Al", "I", "I", "I", "I", "Al", "Al", "S", "S", "S", "S", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C" ]

[ -0.11159999668598175, -0.007000000216066837, -0.007799999788403511, 2.255199909210205, -0.05490000173449516, -0.08370000123977661, 0.13439999520778656, 3.897900104522705, 0.0649000033736229, -0.5952000021934509, -1.7510000467300415, 1.654099941253662, -1.6375999450683594, 5.419099807739258, 0.8234000205993652, 5.478799819946289, 1.7527999877929688, -0.9279000163078308, -0.38339999318122864, 2.0982000827789307, -5.545499801635742, 3.037100076675415, 2.0553998947143555, -0.8348000049591064, -0.019700000062584877, 1.6759999990463257, -3.1519999504089355, 2.3336000442504883, 3.8940000534057617, 0.12939999997615814, -0.4652000069618225, 1.9565999507904053, 1.2884000539779663, -0.3571000099182129, 3.851900100708008, -2.2548000812530518, -1.0250999927520752, 0.10260000079870224, -1.9996999502182007, 2.3413000106811523, 1.5217000246047974, -3.0388998985290527, -2.6113998889923096, 0.8468999862670898, 1.7934999465942383, -2.855799913406372, 2.095099925994873, 0.5530999898910522, -2.6161999702453613, 2.546600103378296, 2.2604000568389893, -2.456700086593628, 3.678299903869629, -3.5450000762939453, -2.47160005569458, 5.042699813842773, -2.4277000427246094, -2.7822999954223633, 3.39490008354187, -1.8222999572753906, 3.9946000576019287, -0.08789999783039093, 1.6368000507354736, 2.58870005607605, 0.8202999830245972, 2.250200033187866, 2.5536000728607178, -0.9545999765396118, 2.1744000911712646, 4.164100170135498, 2.862799882888794, -3.9637999534606934, 2.745300054550171, 2.91759991645813, -5.01170015335083, 2.801100015640259, 3.9384000301361084, -3.5597000122070312, -2.3022000789642334, 1.8515000343322754, 1.4675999879837036, -2.18179988861084, 3.9855000972747803, -2.5244998931884766, 2.89490008354187, -0.04899999871850014, 1.652899980545044, 3.067199945449829, 2.9514999389648438, -3.9616000652313232 ]

[ 1, 13, 1, 1, 2, 1, 1, 11, 1, 1, 4, 1, 2, 8, 1, 2, 29, 1, 3, 12, 1, 3, 10, 1, 3, 5, 1, 3, 11, 1, 8, 14, 1, 8, 6, 1, 8, 10, 1, 9, 7, 1, 9, 14, 1, 9, 12, 1, 9, 13, 1, 11, 27, 1, 12, 28, 1, 14, 30, 1, 15, 27, 1, 16, 27, 1, 17, 27, 1, 18, 28, 1, 19, 28, 1, 20, 28, 1, 21, 29, 1, 22, 29, 1, 23, 29, 1, 24, 30, 1, 25, 30, 1, 26, 30, 1 ]

-1,348.5032

null

PW91D

kJ/mol

null

-1,245.551696

kJ/mol

MOPAC_618/PM7_reference

Au(I)S2(+) (AFAWUZ)

618

1

NC(=[NH2])S[Au+]SC(=[NH2])N

3.1.0

NC(=[NH2+])S[Au]SC(N)=[NH2+]

2024.03.5

C(=[NH2])(N)S[Au]SC(=[NH2])N

20240905

[ "CHARGE=1", "PM7" ]

Au(I)S2(+) (AFAWUZ) H=172.3 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 79, 16, 7, 1, 1, 7, 1, 1, 6, 16, 6, 7, 1, 1, 7, 1, 1 ]

[ "Au", "S", "N", "H", "H", "N", "H", "H", "C", "S", "C", "N", "H", "H", "N", "H", "H" ]

[ 0, 0, 0, 2.3680999279022217, 0, 0, 2.0952000617980957, 0, 2.7370998859405518, 2.419300079345703, 0.02850000001490116, 3.6933999061584473, 1.090999960899353, -0.03849999979138374, 2.623699903488159, 4.265200138092041, 0.05990000069141388, 1.884600043296814, 4.671500205993652, 0.061400000005960464, 2.805000066757202, 4.915200233459473, 0.08649999648332596, 1.1064000129699707, 2.931299924850464, 0.02160000056028366, 1.6653000116348267, -2.358299970626831, 0.03909999877214432, -0.04699999839067459, -2.690200090408325, -0.620199978351593, -1.6634000539779663, -2.6565001010894775, 0.17430000007152557, -2.7583000659942627, -2.9335999488830566, -0.13609999418258667, -3.6774001121520996, -2.4381000995635986, 1.1601999998092651, -2.6770999431610107, -3.0517001152038574, -1.916100025177002, -1.8008999824523926, -3.3310999870300293, -2.3241000175476074, -2.679500102996826, -3.1289000511169434, -2.52020001411438, -0.9908999800682068 ]

[ 1, 10, 1, 1, 2, 1, 2, 9, 1, 3, 9, 1, 3, 5, 1, 3, 4, 1, 6, 8, 1, 6, 9, 2, 6, 7, 1, 10, 11, 1, 11, 12, 2, 11, 15, 1, 12, 13, 1, 12, 14, 1, 15, 16, 1, 15, 17, 1 ]

720.9032

null

PW91D

kJ/mol

null

710.865784

kJ/mol

MOPAC_619/PM7_reference

Au(I)SBr (GIGWAU)

619

0

1

Br[Au][S](C)C

3.1.0

C[S+](C)[Au]Br

2024.03.5

C[S](C)[Au]Br

20240905

[ "PM7" ]

Au(I)SBr (GIGWAU) H=10.7 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 79, 35, 16, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "Au", "Br", "S", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.3408000469207764, 0, 0, -2.434999942779541, 0, -0.0502999983727932, -2.8866000175476074, 1.257200002670288, 1.2099000215530396, -2.876699924468994, -1.5489000082015991, 0.832099974155426, -2.3545000553131104, 1.1296000480651855, 2.158900022506714, -3.9646999835968018, 1.2379000186920166, 1.4146000146865845, -2.636899948120117, 2.2548999786376953, 0.8212000131607056, -2.3564000129699707, -1.6655000448226929, 1.7890000343322754, -3.9570000171661377, -1.5982999801635742, 1.0199999809265137, -2.6066999435424805, -2.407099962234497, 0.20029999315738678 ]

[ 1, 3, 1, 1, 2, 1, 3, 5, 1, 3, 4, 1, 4, 8, 1, 4, 7, 1, 4, 6, 1, 5, 11, 1, 5, 10, 1, 5, 9, 1 ]

44.7688

null

PW91D

kJ/mol

null

58.944192

kJ/mol

MOPAC_620/PM7_reference

Au(III)(CN)4

620

-1

1

N#C[Au-](C#N)(C#N)C#N

3.1.0

N#C[Au](C#N)(C#N)C#N

2024.03.5

C(#N)[Au](C#N)(C#N)C#N

20240905

[ "CHARGE=-1", "UHF", "PM7" ]

Au(III)(CN)4 H=155.3 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9 ]

[ 79, 6, 6, 6, 6, 7, 7, 7, 7 ]

[ "Au", "C", "C", "C", "C", "N", "N", "N", "N" ]

[ 0, 0, 0, 1.9859000444412231, 0, 0, -1.98580002784729, 0, -0.0017000000225380063, -0.007000000216066837, 1.433899998664856, 1.3743000030517578, 0.00559999980032444, -1.4332000017166138, -1.3746999502182007, 3.1451001167297363, 0.006899999920278788, -0.0012000000569969416, -3.1452999114990234, -0.0052999998442828655, -0.001500000013038516, -0.01810000091791153, 2.2709999084472656, 2.1763999462127686, 0.015699999406933784, -2.2709999084472656, -2.1760001182556152 ]

[ 1, 5, 1, 1, 3, 1, 1, 2, 1, 1, 4, 1, 2, 6, 3, 3, 7, 3, 4, 8, 3, 5, 9, 3 ]

649.7752

null

PW91D

kJ/mol

null

676.184608

kJ/mol

MOPAC_621/PM7_reference

Au(III)2C4N2 (DEVLUL)

621

0

1

C[NH]1[Au](C)(C)[NH]([Au]1(C)C)C

3.1.0

C[NH+]1[Au](C)(C)[NH+](C)[Au]1(C)C

2024.03.5

C[NH]1[Au](C)(C)[NH](C)[Au]1(C)C

20240905

[ "UHF", "PM7" ]

Au(III)2C4N2 (DEVLUL) H=117.4 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 79, 7, 6, 6, 6, 7, 79, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Au", "N", "C", "C", "C", "N", "Au", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.126800060272217, 0, 0, -0.16660000383853912, 0, -2.0555999279022217, -2.0576000213623047, -0.020899999886751175, 0.08370000123977661, 2.7088000774383545, -1.2906999588012695, -0.4465999901294708, 0.32359999418258667, 0.06419999897480011, 2.1068999767303467, 2.428999900817871, 0.412200003862381, 2.0755999088287354, -0.05559999868273735, -1.1841000318527222, 2.8159000873565674, 2.6157000064849854, 0.8393999934196472, 4.082200050354004, 4.456999778747559, 0.7480999827384949, 1.9455000162124634, 2.48580002784729, 0.7608000040054321, -0.5954999923706055, 0.44749999046325684, 0.8666999936103821, -2.280600070953369, 0.2815999984741211, -0.9638000130653381, -2.2732999324798584, -1.204800009727478, 0.09359999746084213, -2.3324999809265137, -2.3678998947143555, 0.8621000051498413, -0.4569999873638153, -2.3160998821258545, -0.9728000164031982, -0.36039999127388, -2.1881000995635986, 0.03620000183582306, 1.1615999937057495, 2.4842000007629395, -1.4943000078201294, -1.510599970817566, 2.274600028991699, -2.1038999557495117, 0.16339999437332153, 3.8071999549865723, -1.3075000047683716, -0.31060001254081726, -0.1800999939441681, 0.8607000112533569, 2.524399995803833, -1.1440000534057617, -1.3727999925613403, 2.757999897003174, 0.4699999988079071, -2.0322000980377197, 2.3396999835968018, 0.23999999463558197, -1.1512999534606934, 3.881999969482422, 3.178100109100342, -0.001500000013038516, 4.4654998779296875, 1.562999963760376, 0.8533999919891357, 4.354899883270264, 3.108599901199341, 1.8000999689102173, 4.127299785614014, 4.587699890136719, 0.6064000129699707, 0.8751999735832214, 4.887800216674805, -0.024399999529123306, 2.5673999786376953, 4.5929999351501465, 1.7645000219345093, 2.2871999740600586 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 6, 1, 2, 11, 1, 2, 5, 1, 2, 7, 1, 3, 14, 1, 3, 12, 1, 3, 13, 1, 4, 15, 1, 4, 16, 1, 4, 17, 1, 5, 18, 1, 5, 20, 1, 5, 19, 1, 6, 7, 1, 6, 21, 1, 6, 8, 1, 7, 10, 1, 7, 9, 1, 8, 23, 1, 8, 22, 1, 8, 24, 1, 9, 27, 1, 9, 26, 1, 9, 25, 1, 10, 28, 1, 10, 30, 1, 10, 29, 1 ]

491.2016

null

PW91D

kJ/mol

null

546.24212

kJ/mol

MOPAC_622/PM7_reference

Au(III)2C4S2 (CULYIR)

622

0

1

CC[S]1[Au](C)(C)[S]([Au]1(C)C)CC

3.1.0

CC[S+]1[Au](C)(C)[S+](CC)[Au]1(C)C

2024.03.5

CC[S]1[Au](C)(C)[S](CC)[Au]1(C)C

20240905

[ "UHF", "PM7" ]

Au(III)2C4S2 (CULYIR) H=65.8 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 ]

[ 79, 79, 16, 16, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Au", "Au", "S", "S", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 3.5318000316619873, 0, 0, 1.7687000036239624, 0, -1.7533999681472778, 1.7618000507354736, -0.28870001435279846, 1.7280000448226929, -1.5078999996185303, 0.22499999403953552, -1.419800043106079, -1.5576000213623047, -0.06599999964237213, 1.381500005722046, 5.097099781036377, 0.17900000512599945, -1.3628000020980835, 5.046199798583984, -0.059700001031160355, 1.4296000003814697, 1.7575000524520874, 1.667799949645996, -2.62280011177063, 1.7788000106811523, 2.8620998859405518, -1.6902999877929688, 1.764299988746643, 1.219499945640564, 2.8519999980926514, 1.7325999736785889, 2.5473999977111816, 2.12280011177063, -2.4721999168395996, 0.26579999923706055, -0.9369999766349792, -1.2028000354766846, 1.1575000286102295, -1.8831000328063965, -1.3380999565124512, -0.6675000190734863, -2.018399953842163, -2.2822999954223633, -0.7627000212669373, 0.9814000129699707, -1.8704999685287476, 0.9678999781608582, 1.4393999576568604, -1.0404000282287598, -0.44119998812675476, 2.2618000507354736, 4.561699867248535, 0.43689998984336853, -2.271899938583374, 5.726500034332275, 0.9704999923706055, -0.9807000160217285, 5.526899814605713, -0.8159999847412109, -1.3681999444961548, 4.688199996948242, -0.8799999952316284, 2.049499988555908, 4.951399803161621, 0.9284999966621399, 1.8646999597549438, 5.993500232696533, -0.260699987411499, 0.9517999887466431, 0.8517000079154968, 1.6648000478744507, -3.2574000358581543, 2.638200044631958, 1.6611000299453735, -3.291599988937378, 0.9057999849319458, 2.8912999629974365, -1.024999976158142, 1.7747000455856323, 3.802299976348877, -2.2660999298095703, 2.6737000942230225, 2.8819000720977783, -1.0540000200271606, 0.8830999732017517, 1.0982999801635742, 3.509399890899658, 2.6717000007629395, 1.121399998664856, 3.4765000343322754, 0.829800009727478, 2.666800022125244, 1.5089000463485718, 1.74399995803833, 3.3828999996185303, 2.8422999382019043, 2.597100019454956, 2.6854000091552734, 1.4601000547409058 ]

[ 1, 3, 1, 1, 5, 1, 1, 6, 1, 1, 4, 1, 2, 3, 1, 2, 7, 1, 2, 8, 1, 2, 4, 1, 3, 9, 1, 4, 11, 1, 5, 15, 1, 5, 14, 1, 5, 13, 1, 6, 16, 1, 6, 17, 1, 6, 18, 1, 7, 19, 1, 7, 21, 1, 7, 20, 1, 8, 24, 1, 8, 23, 1, 8, 22, 1, 9, 26, 1, 9, 25, 1, 9, 10, 1, 10, 28, 1, 10, 29, 1, 10, 27, 1, 11, 12, 1, 11, 31, 1, 11, 30, 1, 12, 34, 1, 12, 32, 1, 12, 33, 1 ]

275.3072

null

PW91D

kJ/mol

null

323.460856

kJ/mol

MOPAC_623/PM7_reference

Au(IV)S4 (JEKGAH)

623

0

2

c1ccc2c(c1)S[Au]1(S2)Sc2c(S1)cccc2

3.1.0

c1ccc2c(c1)S[Au]1(S2)Sc2ccccc2S1

2024.03.5

C1=CC=C2C(=C1)S[Au]3(SC4=C(C=CC=C4)S3)S2

20240905

[ "UHF", "PULAY", "PM7" ]

Au(IV)S4 (JEKGAH) H=111.5 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 ]

[ 79, 16, 16, 6, 6, 6, 6, 6, 6, 16, 16, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Au", "S", "S", "C", "C", "C", "C", "C", "C", "S", "S", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.3440001010894775, 0, 0, 0.08829999715089798, 0, -2.368799924850464, 2.743000030517578, 0.0357000008225441, -1.6920000314712524, 4.111400127410889, 0.06520000100135803, -2.043299913406372, 4.483699798583984, 0.08980000019073486, -3.369499921798706, 3.505199909210205, 0.08560000360012054, -4.391200065612793, 2.169600009918213, 0.0575999990105629, -4.070199966430664, 1.7625000476837158, 0.0333000011742115, -2.708400011062622, -2.259500026702881, 0.002199999988079071, -0.0421999990940094, -0.0357000008225441, 0.00279999990016222, 2.235100030899048, -2.7441999912261963, 0.00430000014603138, 1.6766999959945679, -1.7711999416351318, 0.005799999926239252, 2.6684999465942383, -4.097599983215332, 0.004800000227987766, 2.0088999271392822, -2.131500005722046, 0.007699999958276749, 4.014999866485596, -4.461100101470947, 0.006500000134110451, 3.354300022125244, -3.4839999675750732, 0.008299999870359898, 4.35129976272583, 4.872099876403809, 0.0681999996304512, -1.2568999528884888, 5.539100170135498, 0.11270000040531158, -3.646899938583374, 3.8264999389648438, 0.10490000247955322, -5.432499885559082, 1.413100004196167, 0.0544000007212162, -4.8607001304626465, -4.864699840545654, 0.003800000064074993, 1.233299970626831, -1.3725999593734741, 0.008700000122189522, 4.798999786376953, -5.515200138092041, 0.0066999997943639755, 3.628000020980835, -3.7790000438690186, 0.009800000116229057, 5.399600028991699 ]

[ 1, 3, 1, 1, 10, 1, 1, 2, 1, 1, 11, 1, 2, 4, 1, 3, 9, 1, 4, 9, 2, 4, 5, 1, 5, 6, 2, 5, 18, 1, 6, 7, 1, 6, 19, 1, 7, 20, 1, 7, 8, 2, 8, 21, 1, 8, 9, 1, 10, 12, 1, 11, 13, 1, 12, 14, 2, 12, 13, 1, 13, 15, 2, 14, 22, 1, 14, 16, 1, 15, 17, 1, 15, 23, 1, 16, 24, 1, 16, 17, 2, 17, 25, 1 ]

466.516

null

PW91D

kJ/mol

null

472.91752

kJ/mol

MOPAC_624/PM7_reference

Bi(III)I6(3-) (KOQCAU)

624

-3

1

I[Bi-3](I)I.[I].[I].[I]

3.1.0

I.I.I.I[Bi](I)I

2024.03.5

[I].[I].[I].I[Bi](I)I

20240905

[ "CHARGE=-3", "PM7" ]

Bi(III)I6(3-) (KOQCAU) H=-44.1 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7 ]

[ 83, 53, 53, 53, 53, 53, 53 ]

[ "Bi", "I", "I", "I", "I", "I", "I" ]

[ 0, 0, 0, 3.131999969482422, 0, 0, 0.009200000204145908, 0, -3.1294000148773193, -0.00839999970048666, -3.131999969482422, -0.00009999999747378752, -3.1298999786376953, 0.007000000216066837, -0.013399999588727951, -0.007899999618530273, 0.00039999998989515007, 3.132499933242798, 0.0015999999595806003, 3.1298999786376953, -0.001500000013038516 ]

[ 1, 3, 1, 1, 5, 1, 1, 7, 1 ]

-184.5144

null

PW91D

kJ/mol

null

-266.985224

kJ/mol

MOPAC_625/PM7_reference

Bicyclo-2,2,2-octane

625

0

1

C1CC2CCC1CC2

3.1.0

C1CC2CCC1CC2

2024.03.5

C1CC2CCC1CC2

20240905

[ "PM7" ]

Bicyclo-2,2,2-octane H=-23.7 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5410000085830688, 0, 0, 2.0617001056671143, 0, 1.450600028038025, 0.8727999925613403, -0.01899999938905239, 2.430799961090088, 0.005200000014156103, 1.233299970626831, 2.1988000869750977, -0.506600022315979, 1.2502000331878662, 0.7451000213623047, -0.5063999891281128, -1.2618999481201172, 0.7251999974250793, 0.023099999874830246, -1.2783000469207764, 2.172600030899048, -0.37549999356269836, 0.008200000040233135, -1.045699954032898, 1.9182000160217285, 0.882099986076355, -0.5446000099182129, 1.917799949645996, -0.8823000192642212, -0.544700026512146, 2.6875998973846436, 0.8895999789237976, 1.63510000705719, 2.710200071334839, -0.8748000264167786, 1.6272000074386597, 1.2483999729156494, -0.027400000020861626, 3.4765000343322754, -0.8422999978065491, 1.2404999732971191, 2.905100107192993, 0.5913000106811523, 2.1433000564575195, 2.411799907684326, -1.6092000007629395, 1.280500054359436, 0.7246999740600586, -0.16419999301433563, 2.1619999408721924, 0.22689999639987946, -1.6094000339508057, -1.2831000089645386, 0.7184000015258789, -0.1777999997138977, -2.165299892425537, 0.18410000205039978, -0.8147000074386597, -1.3214999437332153, 2.8889999389648438, 0.6276999711990356, -2.1837000846862793, 2.3510000705718994 ]

[ 1, 9, 1, 1, 2, 1, 1, 7, 1, 1, 6, 1, 2, 11, 1, 2, 10, 1, 2, 3, 1, 3, 13, 1, 3, 12, 1, 3, 4, 1, 4, 8, 1, 4, 5, 1, 4, 14, 1, 5, 6, 1, 5, 16, 1, 5, 15, 1, 6, 18, 1, 6, 17, 1, 7, 20, 1, 7, 19, 1, 7, 8, 1, 8, 22, 1, 8, 21, 1 ]

-99.1608

null

NIST

kJ/mol

null

-97.282184

kJ/mol

MOPAC_626/PM7_reference

Bicyclopentadienyllead (plumbocene)

626

0

1

C1=CC(C=C1)[Pb]C1C=CC=C1

3.1.0

C1=CC([Pb]C2C=CC=C2)C=C1

2024.03.5

C1=CC(C=C1)[Pb]C2C=CC=C2

20240905

[ "PM7" ]

Bicyclopentadienyllead (plumbocene) I=7.53 IR=LLNBS82 H=76.7 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 82, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "Pb", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3631000518798828, 0, 0, 1.833400011062622, 0, 1.3805999755859375, -0.482699990272522, 0.052400000393390656, 1.3984999656677246, 0.7537999749183655, 0.0019000000320374966, 2.213200092315674, -0.6567000150680542, -0.035599999129772186, -0.8427000045776367, 2.01990008354187, -0.014700000174343586, -0.8446999788284302, 2.869499921798706, -0.015399999916553497, 1.648900032043457, -1.3035000562667847, -0.6021999716758728, 1.680400013923645, 0.7473999857902527, -0.04170000180602074, 3.2818000316619873, -1.3255000114440918, 2.1610000133514404, 1.715000033378601, -2.6373000144958496, 2.832900047302246, 4.396599769592285, -2.216200113296509, 1.572700023651123, 3.7435998916625977, -3.488800048828125, 0.8855000138282776, 3.421099901199341, -3.998500108718872, 2.9063000679016113, 4.383200168609619, -4.5295000076293945, 1.6919000148773193, 3.774899959564209, -1.9456000328063965, 3.538800001144409, 4.804500102996826, -1.4316999912261963, 0.9894000291824341, 4.219099998474121, -3.5311999320983887, -0.09430000185966492, 2.9946000576019287, -4.617099761962891, 3.6940999031066895, 4.759699821472168, -5.576499938964844, 1.500499963760376, 3.6617000102996826 ]

[ 1, 6, 1, 1, 2, 2, 1, 4, 1, 2, 7, 1, 2, 3, 1, 3, 8, 1, 3, 5, 2, 4, 9, 1, 4, 11, 1, 4, 5, 1, 5, 10, 1, 11, 13, 1, 12, 13, 1, 12, 15, 2, 12, 17, 1, 13, 14, 1, 13, 18, 1, 14, 19, 1, 14, 16, 2, 15, 16, 1, 15, 20, 1, 16, 21, 1 ]

320.9128

null

PW91D

kJ/mol

7.53

null

LLNBS82

eV

null

491.666024

kJ/mol

MOPAC_627/PM7_reference

Boron, atom

627

0

2

[B]

3.1.0

[BH6-3]

2024.03.5

[B]

20240905

[ "OPEN(3,4)", "MECI", "PM7" ]

Boron, atom HR=NIST H=135.7

[ 1 ]

[ 5 ]

[ "B" ]

[ 0, 0, 0 ]

[]

567.7688

null

NIST

kJ/mol

null

411.973376

kJ/mol

MOPAC_628/PM7_reference

Cesium bromide, dimer

628

0

1

Br[Cs].[Cs].[Br]

3.1.0

Br.Br[Cs].[CsH]

2024.03.5

[Br].Br[Cs].[Cs]

20240905

[ "PM7" ]

Cesium bromide, dimer H=-152.8 HR=PW91D

[ 1, 2, 3, 4 ]

[ 35, 55, 35, 55 ]

[ "Br", "Cs", "Br", "Cs" ]

[ 0, 0, 0, 3.3333001136779785, 0, 0, 3.265199899673462, 0, 3.3327999114990234, -0.06469999998807907, 0, 3.332200050354004 ]

[ 3, 4, 1 ]

-639.3152

null

PW91D

kJ/mol

null

-636.892664

kJ/mol

MOPAC_629/PM7_reference

Cesium chloride, dimer

629

0

1

Cl[Cs].Cl[Cs]

3.1.0

Cl[Cs].Cl[Cs]

2024.03.5

Cl[Cs].Cl[Cs]

20240905

[ "PM7" ]

Cesium chloride, dimer H=-172.1 HR=PW91D

[ 1, 2, 3, 4 ]

[ 17, 55, 17, 55 ]

[ "Cl", "Cs", "Cl", "Cs" ]

[ 0, 0, 0, 3.230299949645996, 0, 0, 3.166800022125244, 0, 3.2183001041412354, -0.05400000140070915, 0.00019999999494757503, 3.2121999263763428 ]

[ 1, 4, 1, 2, 3, 1 ]

-720.0664

null

PW91D

kJ/mol

null

-547.066368

kJ/mol

MOPAC_630/PM7_reference

Cesium iodide, dimer

630

0

1

I[Cs].[I].[Cs]

3.1.0

I.I[Cs].[CsH]

2024.03.5

[I].I[Cs].[Cs]

20240905

[ "PM7" ]

Cesium iodide, dimer H=-124.3 HR=PW91D

[ 1, 2, 3, 4 ]

[ 53, 55, 53, 55 ]

[ "I", "Cs", "I", "Cs" ]

[ 0, 0, 0, 3.726300001144409, 0, 0, 3.352299928665161, 0, 3.7228000164031982, -0.37610000371932983, 0, 3.698499917984009 ]

[ 1, 4, 1 ]

-520.0712

null

PW91D

kJ/mol

null

-462.712744

kJ/mol

MOPAC_631/PM7_reference

Chromium(III) hexafluoride

631

-3

2

F[Cr-3](F)(F)(F)(F)F

3.1.0

F[Cr](F)(F)(F)(F)F

2024.03.5

F[Cr](F)(F)(F)(F)F

20240905

[ "OPEN(3,5)", "MECI", "CHARGE=-3", "SYMMETRY", "PM7" ]

Chromium(III) hexafluoride H=-249.8 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7 ]

[ 24, 9, 9, 9, 9, 9, 9 ]

[ "Cr", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.8743000030517578, 0, 0, 0, 0, -1.8743000030517578, 0, 0, 1.8743000030517578, -1.8743000030517578, 0, 0, 0, -1.8743000030517578, 0, 0, 1.8743000030517578, 0 ]

[ 1, 3, 1, 1, 6, 1, 1, 5, 1, 1, 2, 1, 1, 7, 1, 1, 4, 1 ]

-1,045.1632

null

PW91D

kJ/mol

null

-1,066.635488

kJ/mol

MOPAC_632/PM7_reference

Co(II)Cp2 (DCYPCO)

632

0

2

C1=C[CH]C([CH]1)[Co]C1C=CC=C1

3.1.0

C1=CC([Co]C2[CH-]C=C[CH-]2)C=C1

2024.03.5

C1=C[CH]C([CH]1)[Co]C2C=CC=C2

20240905

[ "UHF", "PULAY", "PM7" ]

Co(II)Cp2 (DCYPCO) H=52.0 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 27, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Co", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.993499994277954, 0, 0, 1.4947999715805054, 0, 1.3638999462127686, 0.6348000168800354, 1.1638000011444092, 1.5049999952316284, 0.7182999849319458, 1.948699951171875, 0.2847000062465668, 1.5185999870300293, 1.217900037765503, -0.6531999707221985, -1.8690999746322632, 0.1785999983549118, -0.6708999872207642, -1.01419997215271, -0.5249999761581421, -1.6176999807357788, -0.508899986743927, -1.7204999923706055, -0.9419000148773193, -1.1126999855041504, -1.8086999654769897, 0.36010000109672546, -1.8417999744415283, -0.5784000158309937, 0.5756000280380249, 2.7112998962402344, -0.6827999949455261, -0.4066999852657318, 1.7680000066757202, -0.6833000183105469, 2.139899969100952, 0.1606999933719635, 1.478600025177002, 2.413300037384033, 0.28769999742507935, 2.9168999195098877, 0.13740000128746033, 1.8061000108718872, 1.542099952697754, -1.6332999467849731, -2.4828999042510986, 1.0288000106811523, -0.880299985408783, -0.892300009727478, -0.29109999537467957, -2.654400110244751, 0.09229999780654907, -2.4769999980926514, -1.407099962234497, -1.034600019454956, -2.6226000785827637, 1.045300006866455, -2.4202001094818115, -0.3456000089645386, 1.4479999542236328 ]

[ 1, 8, 1, 1, 2, 1, 2, 6, 1, 2, 12, 1, 2, 3, 1, 3, 4, 2, 3, 13, 1, 4, 5, 1, 4, 14, 1, 5, 6, 2, 5, 15, 1, 6, 16, 1, 7, 8, 1, 7, 17, 1, 7, 11, 1, 8, 18, 1, 8, 9, 1, 9, 19, 1, 9, 10, 1, 10, 11, 2, 10, 20, 1, 11, 21, 1 ]

217.568

null

PW91D

kJ/mol

null

253.646632

kJ/mol

MOPAC_633/PM7_reference

Co(II)N6(2+) (QICSOK)

633

2

C1C[NH2][Co]23([NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2+2]3

3.1.0

C1C[NH2+][Co]23([NH2+]1)([NH2+]CC[NH2+]2)[NH2+]CC[NH2+]3

2024.03.5

C1C[NH2][Co]23([NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3

20240905

[ "CHARGE=2", "UHF", "PM7" ]

Co(II)N6(2+) (QICSOK) H=280.9 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 ]

[ 7, 27, 7, 7, 7, 6, 6, 6, 6, 6, 7, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "N", "Co", "N", "N", "N", "C", "C", "C", "C", "C", "N", "N", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.0425000190734863, 0, 0, 1.8601000308990479, 0, 2.0325000286102295, 2.062000036239624, 2.0401999950408936, -0.08259999752044678, 4.078400135040283, -0.10279999673366547, 0.09969999641180038, 0.42289999127388, 0.31610000133514404, 2.432800054550171, 2.447200059890747, 2.5027999877929688, -1.4836000204086304, 4.5233001708984375, -1.5283000469207764, 0.41190001368522644, -0.5307000279426575, -0.2865999937057495, 1.4010000228881836, 1.8694000244140625, 1.5271999835968018, -2.509000062942505, 2.1261000633239746, 0.09960000216960907, -2.038599967956543, 2.1240999698638916, -2.0397000312805176, -0.014999999664723873, 3.555999994277954, -2.5127999782562256, -0.24480000138282776, 0.3091000020503998, 1.419600009918213, 2.4921998977661133, 0.21389999985694885, -0.08709999918937683, 3.452899932861328, 2.0697999000549316, 3.5387001037597656, -1.6614999771118164, 3.555299997329712, 2.5476999282836914, -1.5473999977111816, 4.543399810791016, -1.656599998474121, 1.5154000520706177, 5.566100120544434, -1.6899000406265259, 0.04670000076293945, -1.557800054550171, 0.13600000739097595, 1.5140999555587769, -0.6180999875068665, -1.3868999481201172, 1.5270999670028687, 0.7736999988555908, 1.6683000326156616, -2.628200054168701, 2.327699899673462, 1.687000036239624, -3.5146000385284424, 3.7320001125335693, -2.5827999114990234, -1.339400053024292, 3.689199924468994, -3.539900064468384, 0.1720999926328659, 2.5141000747680664, 0.6901000142097473, 2.4303998947143555, 2.1442999839782715, -0.9261000156402588, 2.386399984359741, 1.1265000104904175, 2.389400005340576, 0.17399999499320984, 2.723900079727173, 2.4012999534606934, 0.619700014591217, 4.4131999015808105, 0.5544000267982483, 0.8198000192642212, 4.466400146484375, 0.21289999783039093, -0.8021000027656555, -0.32820001244544983, 0.9186000227928162, -0.3343999981880188, -0.3359000086784363, -0.7049999833106995, -0.6722999811172485, 1.4323999881744385, -0.5494999885559082, -2.4377999305725098, 3.0557000637054443, -0.22540000081062317, -2.3441998958587646, 1.4958000183105469, -2.395400047302246, -0.7505000233650208, 1.7630000114440918, -2.387500047683716, 0.8862000107765198 ]

[ 1, 33, 1, 1, 32, 1, 1, 2, 1, 1, 9, 1, 2, 11, 1, 2, 4, 1, 2, 12, 1, 2, 5, 1, 2, 3, 1, 3, 27, 1, 3, 26, 1, 3, 6, 1, 4, 7, 1, 4, 28, 1, 4, 29, 1, 5, 31, 1, 5, 8, 1, 5, 30, 1, 6, 9, 1, 6, 14, 1, 6, 15, 1, 7, 10, 1, 7, 16, 1, 7, 17, 1, 8, 13, 1, 8, 19, 1, 8, 18, 1, 9, 20, 1, 9, 21, 1, 10, 23, 1, 10, 22, 1, 10, 11, 1, 11, 34, 1, 11, 35, 1, 12, 36, 1, 12, 13, 1, 12, 37, 1, 13, 24, 1, 13, 25, 1 ]

1,175.2856

null

PW91D

kJ/mol

null

1,363.79572

kJ/mol

MOPAC_634/PM7_reference

Co(II)S2N2 (COTUCL11)

634

0

2

NC(=[NH2])S[Co](SC(=[NH2])N)(Cl)Cl

3.1.0

NC(=[NH2+])S[Co](Cl)(Cl)SC(N)=[NH2+]

2024.03.5

C(=[NH2])(N)S[Co](SC(=[NH2])N)(Cl)Cl

20240905

[ "UHF", "PM7" ]

Co(II)S2N2 (COTUCL11) H=-61.2 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 27, 17, 17, 16, 6, 1, 1, 1, 1, 1, 1, 1, 1, 7, 7, 7, 7, 16, 6 ]

[ "Co", "Cl", "Cl", "S", "C", "H", "H", "H", "H", "H", "H", "H", "H", "N", "N", "N", "N", "S", "C" ]

[ 0, 0, 0, 2.2279999256134033, 0, 0, -0.027000000700354576, 0, -2.2011001110076904, -1.9687999486923218, -0.7462999820709229, 0.25189998745918274, 1.441499948501587, 0.44290000200271606, 3.0271999835968018, -4.49560022354126, -1.7043999433517456, 0.5644000172615051, -5.2779998779296875, -1.4700000286102295, -0.9409999847412109, -4.0117998123168945, -0.46480000019073486, -2.750699996948242, -2.403599977493286, 0.04479999840259552, -2.4993999004364014, 1.9277000427246094, -1.3331999778747559, 2.097599983215332, 2.9414000511169434, -0.9474999904632568, 3.405900001525879, 1.281499981880188, 2.1452999114990234, 4.1809000968933105, 2.5464000701904297, 1.1093000173568726, 4.656899929046631, -4.457300186157227, -1.3628000020980835, -0.38199999928474426, -3.2632999420166016, -0.3319000005722046, -2.1034998893737793, 2.095400094985962, -0.7368000149726868, 2.9068000316619873, 1.7937999963760376, 1.2905999422073364, 4.021500110626221, 0.021900000050663948, 0.8449000120162964, 2.0446999073028564, -3.2934999465942383, -0.8065000176429749, -0.828000009059906 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 18, 1, 4, 19, 1, 5, 18, 1, 5, 16, 2, 5, 17, 1, 6, 14, 1, 7, 14, 1, 8, 15, 1, 9, 15, 1, 10, 16, 1, 11, 16, 1, 12, 17, 1, 13, 17, 1, 14, 19, 1, 15, 19, 2 ]

-256.0608

null

PW91D

kJ/mol

null

-296.892456

kJ/mol

MOPAC_635/PM7_reference

Co(II)S4 (TACACO10)

635

0

2

C[C]1C=C(C)S[Co]2(S1)S[C](C)C=C(S2)C

3.1.0

CC1=C[C-](C)S[Co]2(S1)SC(C)=C[C-](C)S2

2024.03.5

CC1=C[C](C)S[Co]2(S1)SC(=C[C](C)S2)C

20240905

[ "UHF", "PULAY", "PM7" ]

Co(II)S4 (TACACO10) H=-11.8 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 ]

[ 27, 16, 16, 6, 16, 16, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

[ "Co", "S", "S", "C", "S", "S", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C" ]

[ 0, 0, 0, 2.2153000831604004, 0, 0, -0.18119999766349792, 0, -2.20770001411438, 0.9498000144958496, 0.014000000432133675, -4.638299942016602, 0.18219999969005585, -0.0032999999821186066, 2.2079999446868896, -2.2151999473571777, -0.0006000000284984708, 0.0010000000474974513, 3.0606000423431396, 0.007499999832361937, -1.4766000509262085, -1.2072999477386475, -0.013000000268220901, 3.1705000400543213, -3.0587000846862793, -0.014700000174343586, 1.4788000583648682, 4.54580020904541, 0.007499999832361937, -1.3366999626159668, -2.5373001098632812, -0.019200000911951065, 2.7614998817443848, -0.9484000205993652, -0.01940000057220459, 4.640200138092041, -4.544000148773193, -0.022299999371170998, 1.339900016784668, 3.2820000648498535, 0.015699999406933784, -3.573899984359741, -0.1193000003695488, 0.015200000256299973, -4.911200046539307, 1.3911999464035034, -0.8723999857902527, -5.124100208282471, 1.392799973487854, 0.9021999835968018, -5.119100093841553, 4.988399982452393, -0.8883000016212463, -1.8042000532150269, 4.905099868774414, 0.02239999920129776, -0.2937999963760376, 4.992800235748291, 0.8859999775886536, -1.8314000368118286, -3.2797999382019043, -0.02889999933540821, 3.5759999752044678, -1.4392000436782837, 0.8342000246047974, 5.136499881744385, -1.3447999954223633, -0.9369999766349792, 5.1072998046875, 0.1185000017285347, 0.032499998807907104, 4.91540002822876, -4.904300212860107, -0.002199999988079071, 0.2973000109195709, -4.981100082397461, -0.9240000247955322, 1.801200032234192, -4.9959001541137695, 0.8499000072479248, 1.8410999774932861, 1.2095999717712402, 0.009100000374019146, -3.169100046157837, 2.5392000675201416, 0.011500000022351742, -2.759700059890747 ]

[ 1, 3, 1, 1, 2, 1, 1, 6, 1, 1, 5, 1, 2, 7, 1, 3, 28, 1, 4, 16, 1, 4, 17, 1, 4, 15, 1, 4, 28, 1, 5, 8, 1, 6, 9, 1, 7, 29, 1, 7, 10, 1, 8, 11, 1, 8, 12, 1, 9, 13, 1, 9, 11, 2, 10, 20, 1, 10, 18, 1, 10, 19, 1, 11, 21, 1, 12, 24, 1, 12, 23, 1, 12, 22, 1, 13, 25, 1, 13, 26, 1, 13, 27, 1, 14, 29, 1, 28, 29, 2 ]

-49.3712

null

PW91D

kJ/mol

null

26.802704

kJ/mol

MOPAC_636/PM7_reference

Co(III)C3N3 (FEFRUD)

636

0

1

N#C[Co]12([NH2]C3CC([NH2]2)CC([NH2]1)C3)(C#N)C#N

3.1.0

N#C[Co]12(C#N)(C#N)[NH2+]C3CC(CC(C3)[NH2+]1)[NH2+]2

2024.03.5

C1C2CC3CC1[NH2][Co](C#N)(C#N)(C#N)([NH2]2)[NH2]3

20240905

[ "UHF", "PM7" ]

Co(III)C3N3 (FEFRUD) H=58.2 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 ]

[ 27, 7, 7, 7, 6, 6, 6, 7, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Co", "N", "N", "N", "C", "C", "C", "N", "N", "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.1326000690460205, 0, 0, 0.10320000350475311, 0, -2.1294000148773193, 0.11069999635219574, 2.1268999576568604, -0.10360000282526016, -1.7218999862670898, 0.13689999282360077, -0.13770000636577606, 0.05169999971985817, -1.731600046157837, -0.05119999870657921, 0.058400001376867294, 0.13539999723434448, 1.7266000509262085, -2.857100009918213, 0.34049999713897705, -0.3416999876499176, 0.19589999318122864, -2.8847999572753906, -0.19609999656677246, 0.21559999883174896, 0.3337000012397766, 2.8701999187469482, 2.86929988861084, 0.9021000266075134, -0.9527999758720398, 2.5246999263763428, 0.5266000032424927, -2.4054999351501465, 1.090499997138977, 0.9021999835968018, -2.819200038909912, 0.7735999822616577, 2.3733999729156494, -2.4951000213623047, 1.0950000286102295, 2.7701001167297363, -1.0428999662399292, 2.5304999351501465, 2.373500108718872, -0.6524999737739563, 3.975100040435791, 0.7555000185966492, -0.8021000027656555, 3.239500045776367, 1.0327999591827393, -3.085700035095215, 2.6900999546051025, -0.5600000023841858, -2.5629000663757324, 0.9930999875068665, 0.7559000253677368, -3.930999994277954, -0.2930000126361847, 2.586899995803833, -2.7167000770568848, 1.3519999980926514, 3.024399995803833, -3.1816999912261963, 0.9994000196456909, 3.8877999782562256, -0.95169997215271, 2.7009999752044678, 2.587899923324585, 0.42329999804496765, 3.2432000637054443, 3.0248000621795654, -1.1979999542236328, 2.3647000789642334, 0.22190000116825104, 0.9749000072479248, 2.3664000034332275, -0.9853000044822693, -0.16680000722408295, -0.8592000007629395, 0.22020000219345093, -2.410099983215332, 0.28209999203681946, -0.9855999946594238, -2.354099988937378, -0.8519999980926514, 2.4000000953674316, -0.3321000039577484, 0.2955000102519989, 2.398400068283081, 0.8690000176429749 ]

[ 1, 3, 1, 1, 5, 1, 1, 4, 1, 1, 6, 1, 1, 2, 1, 1, 7, 1, 2, 11, 1, 2, 27, 1, 2, 26, 1, 3, 13, 1, 3, 28, 1, 3, 29, 1, 4, 15, 1, 4, 30, 1, 4, 31, 1, 5, 8, 3, 6, 9, 3, 7, 10, 3, 11, 12, 1, 11, 17, 1, 11, 16, 1, 12, 18, 1, 12, 13, 1, 12, 19, 1, 13, 20, 1, 13, 14, 1, 14, 22, 1, 14, 21, 1, 14, 15, 1, 15, 23, 1, 15, 16, 1, 16, 25, 1, 16, 24, 1 ]

243.5088

null

PW91D

kJ/mol

null

131.143296

kJ/mol

MOPAC_637/PM7_reference

Co(III)IS2Cp (GECVEP)

637

0

1

C1=CC2[CH]C1[Co]2.CCN(C(=S)[S])CC.[I]

3.1.0

C1=CC2[CH-]C1[Co]2.CCN(CC)C(=S)[S-].I

2024.03.5

CCN(CC)C(=S)[S].C1=CC2[CH]C1[Co]2.[I]

20240905

[ "UHF", "RELSCF=10", "PM7" ]

Co(III)IS2Cp (GECVEP) H=-13.3 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 16, 27, 16, 53, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7 ]

[ "S", "Co", "S", "I", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N" ]

[ 0.03660000115633011, -0.025499999523162842, 0.053700000047683716, 2.322499990463257, 0.024900000542402267, 0.0421999990940094, 1.7523000240325928, 2.2228000164031982, 0.32199999690055847, 2.1893999576568604, 0.4097000062465668, -2.450000047683716, 4.069499969482422, -0.9940999746322632, -0.12720000743865967, 0.061900001019239426, 1.73989999294281, 0.15299999713897705, -0.8359000086784363, 4.01230001449585, 0.11980000138282776, -0.8052999973297119, 4.491099834442139, 1.5693999528884888, -2.3506999015808105, 2.0195999145507812, -0.10899999737739563, -2.949399948120117, 1.635699987411499, 1.2421000003814697, 4.176000118255615, 0.06440000236034393, 0.8460000157356262, 3.1786999702453613, -0.18529999256134033, 1.888800024986267, 2.4551000595092773, -1.3700000047683716, 1.531599998474121, 2.975600004196167, -1.8693000078201294, 0.26429998874664307, 0.08969999849796295, 4.337100028991699, -0.4205000102519989, -1.6865999698638916, 4.481500148773193, -0.427700012922287, 0.030799999833106995, 4.0524001121521, 2.132699966430664, -0.6766999959945679, 5.5808000564575195, 1.6132999658584595, -1.7265000343322754, 4.243199825286865, 2.108599901199341, -2.3489999771118164, 1.1405999660491943, -0.8029000163078308, -2.976900100708008, 2.796999931335449, -0.605400025844574, -3.00819993019104, 2.4881999492645264, 1.9278000593185425, -2.364300012588501, 0.8529999852180481, 1.7467000484466553, -3.9653000831604004, 1.2383999824523926, 1.1164000034332275, 4.723599910736084, -1.1482000350952148, -0.9711999893188477, 4.924300193786621, 0.8343999981880188, 0.8733999729156494, 3.0785000324249268, 0.3808000087738037, 2.7960000038146973, 1.6933000087738037, -1.8521000146865845, 2.1210999488830566, 2.6998000144958496, -2.788800001144409, -0.2142000049352646, -0.9725000262260437, 2.5404000282287598, 0.03849999979138374 ]

[ 1, 6, 2, 2, 14, 1, 2, 11, 1, 3, 6, 1, 5, 25, 1, 5, 14, 1, 5, 11, 1, 6, 30, 1, 7, 16, 1, 7, 15, 1, 7, 30, 1, 7, 8, 1, 8, 18, 1, 8, 19, 1, 8, 17, 1, 9, 20, 1, 9, 21, 1, 9, 30, 1, 9, 10, 1, 10, 24, 1, 10, 23, 1, 10, 22, 1, 11, 26, 1, 11, 12, 1, 12, 13, 2, 12, 27, 1, 13, 14, 1, 13, 28, 1, 14, 29, 1 ]

-55.6472

null

PW91D

kJ/mol

null

-148.180544

kJ/mol

MOPAC_638/PM7_reference

Co(III)N3Cl3 (AMPRCO)

638

0

1

Cl[Co]12(Cl)(Cl)[NH2]CCC[NH]2CCC[NH2]1

3.1.0

Cl[Co]12(Cl)(Cl)[NH2+]CCC[NH+]1CCC[NH2+]2

2024.03.5

C1C[NH2][Co]2([NH2]CCC[NH]2C1)(Cl)(Cl)Cl

20240905

[ "UHF", "PM7" ]

Co(III)N3Cl3 (AMPRCO) H=-159.2 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 27, 17, 17, 17, 7, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Co", "Cl", "Cl", "Cl", "N", "N", "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.2300000190734863, 0, 0, -0.17440000176429749, 0, -2.231300115585327, -2.2342000007629395, -0.003800000064074993, 0.2955999970436096, -0.06459999829530716, 2.0172998905181885, -0.20659999549388885, 0.051899999380111694, 0.003599999938160181, 2.0769999027252197, -0.0575999990105629, -2.0179998874664307, -0.21299999952316284, 0.5371999740600586, 2.9117000102996826, 0.8357999920845032, 0.026799999177455902, 2.5067999362945557, 2.223400115966797, 0.7052000164985657, 1.2156000137329102, 2.695499897003174, 0.6895999908447266, -1.218999981880188, 2.6912999153137207, -0.010700000450015068, -2.4983999729156494, 2.219599962234497, 0.5077999830245972, -2.9223999977111816, 0.8409000039100647, 0.4189999997615814, 2.1480000019073486, -1.1161999702453613, -1.0680999755859375, 2.2184998989105225, -0.3424000144004822, -0.9678999781608582, 0.009800000116229057, 2.302799940109253, 0.45159998536109924, -2.1451001167297363, -1.1088000535964966, -1.0580999851226807, -2.2126998901367188, -0.37940001487731934, 1.6475000381469727, 2.802999973297119, 0.7756999731063843, 0.29170000553131104, 3.974600076675415, 0.6204000115394592, 0.22939999401569366, 3.3199000358581543, 2.9489998817443848, -1.0780999660491943, 2.3847999572753906, 2.207200050354004, 1.7822999954223633, 1.205399990081787, 2.396899938583374, 0.6686999797821045, 1.1485999822616577, 3.8043999671936035, 1.7654000520706177, -1.2240999937057495, 2.388000011444092, 0.6588000059127808, -1.1531000137329102, 3.80049991607666, 0.16290000081062317, -3.311199903488159, 2.952500104904175, -1.1128000020980835, -2.352799892425537, 2.186800003051758, 1.62090003490448, -2.8436999320983887, 0.7950000166893005, 0.2378000020980835, -3.9797000885009766, 0.6266000270843506 ]

[ 1, 3, 1, 1, 7, 1, 1, 5, 1, 1, 2, 1, 1, 4, 1, 1, 6, 1, 5, 14, 1, 5, 15, 1, 5, 8, 1, 6, 16, 1, 6, 11, 1, 6, 10, 1, 7, 17, 1, 7, 18, 1, 7, 13, 1, 8, 20, 1, 8, 19, 1, 8, 9, 1, 9, 22, 1, 9, 10, 1, 9, 21, 1, 10, 23, 1, 10, 24, 1, 11, 12, 1, 11, 25, 1, 11, 26, 1, 12, 13, 1, 12, 28, 1, 12, 27, 1, 13, 30, 1, 13, 29, 1 ]

-666.0928

null

PW91D

kJ/mol

null

-757.902312

kJ/mol

MOPAC_639/PM7_reference

Co(III)N4BrO (BUKPIG)

639

0

1

[O]N1C=CN([Co]21(Br)N(O)C=CN2[O])O.O

3.1.0

O.[O-]N1C=CN(O)[Co]12(Br)N([O-])C=CN2O

2024.03.5

C1=CN([O])[Co]2(N1O)(N(C=CN2[O])O)Br.O

20240905

[ "UHF", "PULAY", "PM7" ]

Co(III)N4BrO (BUKPIG) H=-99.6 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 35, 27, 8, 7, 7, 8, 8, 6, 6, 7, 7, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Br", "Co", "O", "N", "N", "O", "O", "C", "C", "N", "N", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.2785000801086426, 0, 0, 4.344099998474121, 0, 0, 2.28410005569458, 0.32440000772476196, 1.926200032234192, 2.2997000217437744, 1.945099949836731, 0.030799999833106995, 2.3622000217437744, -0.6189000010490417, 2.7464001178741455, 2.2690000534057617, 2.720599889755249, -1.090000033378601, 2.1849000453948975, 1.6122000217437744, 2.311500072479248, 2.135699987411499, 2.5427000522613525, 1.201300024986267, 2.381200075149536, -0.3165000081062317, -1.9141000509262085, 2.2602999210357666, -1.9385000467300415, -0.02810000069439411, 2.546999931335449, 0.6409000158309937, -2.7165000438690186, 2.3117001056671143, -1.5942000150680542, -2.3124001026153564, 2.1602001190185547, -2.712399959564209, 1.0881999731063843, 2.2051000595092773, -2.534899950027466, -1.2044999599456787, 2.111799955368042, 1.9385000467300415, 3.3396999835968018, 1.9808000326156616, 3.612299919128418, 1.3447999954223633, 2.3320999145507812, -1.92330002784729, -3.3422000408172607, 2.096100091934204, -3.606600046157837, -1.3660999536514282, 4.553800106048584, 0.6567000150680542, -0.7074000239372253, 4.592899799346924, 0.444599986076355, 0.8406999707221985, 2.286099910736084, 2.000200033187866, -1.8727999925613403, 2.182300090789795, -2.0051000118255615, 1.8681000471115112 ]

[ 1, 2, 1, 2, 10, 1, 2, 11, 1, 2, 5, 1, 2, 4, 1, 3, 20, 1, 3, 21, 1, 4, 8, 1, 4, 6, 1, 5, 7, 1, 5, 9, 1, 7, 22, 1, 8, 9, 2, 8, 16, 1, 9, 17, 1, 10, 12, 1, 10, 13, 1, 11, 15, 1, 11, 14, 1, 13, 18, 1, 13, 15, 2, 14, 23, 1, 15, 19, 1 ]

-416.7264

null

PW91D

kJ/mol

null

-485.99252

kJ/mol

MOPAC_640/PM7_reference

Co(III)N4CO (AMGXCO01)

640

0

1

[O]N1C(=C(N([Co]21(C)N(O)C(=C(N2[O])C)C)O)C)C.O

3.1.0

CC1=C(C)N(O)[Co]2(C)(N1[O-])N([O-])C(C)=C(C)N2O.O

2024.03.5

CC1=C(C)N([O])[Co]2(C)(N1O)N(C(=C(C)N2[O])C)O.O

20240905

[ "UHF", "PM7" ]

Co(III)N4CO (AMGXCO01) H=-131.7 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 ]

[ 27, 7, 7, 6, 8, 8, 7, 6, 6, 8, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 7, 8 ]

[ "Co", "N", "N", "C", "O", "O", "N", "C", "C", "O", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "N", "O" ]

[ 0, 0, 0, 1.9429999589920044, 0, 0, 0.3716000020503998, 0, -1.9172999858856201, -0.1316000074148178, -1.8559000492095947, 0.14020000398159027, 0.18459999561309814, 2.1298999786376953, -0.17550000548362732, -2.615799903869629, 0.3905999958515167, -1.1988999843597412, -0.38100001215934753, 0.28380000591278076, 1.9047000408172607, 2.58489990234375, 0.013100000098347664, -1.1574000120162964, -1.6603000164031982, 0.5422999858856201, 2.252700090408325, 2.676500082015991, 0.0272000003606081, 1.1503000259399414, 0.5569999814033508, 0.3197999894618988, 2.7499001026153564, 4.054299831390381, 0.031099999323487282, -1.3401999473571777, -2.1310999393463135, 0.7944999933242798, 3.631700038909912, 0.366100013256073, -2.302799940109253, -0.7114999890327454, -1.1791000366210938, -2.128000020980835, 0.14900000393390656, 0.3544999957084656, -2.145400047302246, 1.065600037574768, 2.802799940109253, -0.7660999894142151, -3.930799961090088, 1.2857999801635742, 0.020999999716877937, -4.404699802398682, 2.674099922180176, 1.0089999437332153, -3.9154999256134033, -4.492700099945068, -0.006099999882280827, 1.8717999458312988, -4.542500019073486, 0.75, 0.26989999413490295, -4.242800235748291, 1.7417000532150269, 1.7145999670028687, 0.04529999941587448, 2.4416000843048096, 0.7390000224113464, -0.6370999813079834, 2.3506999015808105, -0.6577000021934509, 4.4028000831604, -0.8744000196456909, -1.8631999492645264, 4.376299858093262, 0.8992999792098999, -1.9366999864578247, 4.592299938201904, 0.07779999822378159, -0.37770000100135803, -2.808000087738037, -0.0003000000142492354, 3.9804000854492188, -2.659600019454956, 1.7522000074386597, 3.7251999378204346, -1.2800999879837036, 0.817799985408783, 4.338399887084961, -1.8353999853134155, 0.19939999282360077, -1.9523999691009521, 1.9235999584197998, 0.11129999905824661, 1.8961999416351318, 1.6556999683380127, 0.028200000524520874, -2.2992000579833984, -2.5696001052856445, 0.5371000170707703, 1.107100009918213, 2.1356000900268555, 0.07580000162124634, -3.6981000900268555, -4.024700164794922, 0.7709000110626221, 1.2447999715805054, -1.9220000505447388, 0.3294999897480011, -0.035999998450279236, -0.5819000005722046, 0.07129999995231628, -2.7604000568389893 ]

[ 1, 3, 1, 1, 37, 1, 1, 2, 1, 1, 4, 1, 1, 7, 1, 2, 8, 1, 2, 10, 1, 3, 38, 1, 3, 33, 1, 4, 14, 1, 4, 15, 1, 4, 16, 1, 5, 24, 1, 5, 23, 1, 6, 31, 1, 6, 37, 1, 7, 9, 1, 7, 11, 1, 8, 33, 2, 8, 12, 1, 9, 34, 2, 9, 13, 1, 10, 32, 1, 12, 26, 1, 12, 25, 1, 12, 27, 1, 13, 29, 1, 13, 28, 1, 13, 30, 1, 17, 35, 1, 18, 35, 1, 19, 35, 1, 20, 36, 1, 21, 36, 1, 22, 36, 1, 33, 35, 1, 34, 37, 1, 34, 36, 1 ]

-551.0328

null

PW91D

kJ/mol

null

-570.722704

kJ/mol

MOPAC_641/PM7_reference

Co(III)N4I2(-) (FIRCOY01)

641

-1

3

[O]N1C=CN([Co]21([I-])(I)N([O])C=CN2[O])[O]

3.1.0

[O-]N1C=CN([O-])[Co]12(I)(I)N([O-])C=CN2[O-]

2024.03.5

C1=CN([O])[Co]2(N1[O])(N(C=CN2[O])[O])(I)I

20240905

[ "CHARGE=-1", "UHF", "TRIPLET", "RELSCF=50", "PM7" ]

Co(III)N4I2(-) (FIRCOY01) H=-16.8 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 53, 27, 7, 7, 8, 8, 6, 6, 1, 1, 53, 7, 6, 6, 8, 8, 1, 1, 7 ]

[ "I", "Co", "N", "N", "O", "O", "C", "C", "H", "H", "I", "N", "C", "C", "O", "O", "H", "H", "N" ]

[ 0, 0, 0, 2.5536999702453613, 0, 0, 2.55430006980896, 0, 1.9637999534606934, 2.5536999702453613, 1.9407999515533447, 0.29679998755455017, 2.5536999702453613, -0.9957000017166138, 2.684799909591675, 2.5536999702453613, 0.9952999949455261, -2.684299945831299, 2.556299924850464, 1.2630000114440918, 2.539900064468384, 2.5536000728607178, -1.2634999752044678, -2.54010009765625, 2.5580999851226807, 1.3932000398635864, 3.6138999462127686, 2.5536000728607178, -1.3940000534057617, -3.614000082015991, 5.107500076293945, 0, -0.0005000000237487257, 2.5536999702453613, -1.941100001335144, -0.29679998755455017, 2.5559000968933105, 2.3199000358581543, 1.632200002670288, 2.5536000728607178, -2.3203001022338867, -1.632200002670288, 2.5520999431610107, 2.8036999702453613, -0.5787000060081482, 2.553800106048584, -2.8039000034332275, 0.5788999795913696, 2.5571999549865723, 3.361999988555908, 1.9226000308990479, 2.553499937057495, -3.3624000549316406, -1.922700047492981, 2.5536000728607178, -0.000699999975040555, -1.9637000560760498 ]

[ 1, 2, 1, 2, 19, 1, 2, 12, 1, 2, 11, 1, 2, 4, 1, 2, 3, 1, 3, 7, 1, 3, 5, 1, 4, 15, 1, 4, 13, 1, 6, 19, 1, 7, 13, 2, 7, 9, 1, 8, 10, 1, 8, 19, 1, 8, 14, 2, 12, 14, 1, 12, 16, 1, 13, 17, 1, 14, 18, 1 ]

-70.2912

null

PW91D

kJ/mol

null

-426.776368

kJ/mol

MOPAC_642/PM7_reference

Co(III)N4O2(+) (AETXCO)

642

1

O=C1O[Co+]23(OC1=O)([NH3])[NH2]CC[NH]3CC[NH2]2

3.1.0

[NH3+][Co]123([NH2+]CC[NH+]1CC[NH2+]2)OC(=O)C(=O)O3

2024.03.5

C1C[NH]2CC[NH2][Co]23([NH3])([NH2]1)OC(=O)C(=O)O3

20240905

[ "UHF", "CHARGE=1", "PM7" ]

Co(III)N4O2(+) (AETXCO) H=-93.9 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 ]

[ 27, 8, 8, 7, 7, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6 ]

[ "Co", "O", "O", "N", "N", "N", "N", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "C" ]

[ 0, 0, 0, 1.888800024986267, 0, 0, 0.07639999687671661, 0, -1.9012999534606934, -0.09449999779462814, 2.013000011444092, -0.149399995803833, 0.21089999377727509, 0.0035000001080334187, 2.0278000831604004, -2.038100004196167, -0.02810000069439411, -0.08429999649524689, -0.039400000125169754, -2.014400005340576, -0.14910000562667847, 3.5773000717163086, 0.08349999785423279, -1.4257999658584595, 1.5778000354766846, 0.03229999914765358, -3.5171000957489014, -1.9115999937057495, 2.553999900817871, 0.8514000177383423, -1.719099998474121, 3.3320000171661377, -0.7526000142097473, -3.407399892807007, 1.4465999603271484, -0.9327999949455261, -1.9354000091552734, 1.0805000066757202, -1.9144999980926514, -3.3652000427246094, -1.5391000509262085, -0.9351999759674072, -1.9027999639511108, -1.132699966430664, -1.9149999618530273, -1.8411999940872192, -2.607300043106079, 0.8496999740600586, -1.625499963760376, -3.378499984741211, -0.7548999786376953, 0.43209999799728394, 2.5427000522613525, 0.5458999872207642, 0.34630000591278076, 2.1659998893737793, -1.0771000385284424, -0.17949999868869781, 0.8080000281333923, 2.4986000061035156, 1.2431000471115112, 0.03709999844431877, 2.1064000129699707, -0.120899997651577, -0.8371999859809875, 2.4809999465942383, -2.5578999519348145, -0.03629999980330467, 0.8008000254631042, 0.5031999945640564, -2.527899980545044, 0.5460000038146973, 0.40709999203681946, -2.1530001163482666, -1.0765000581741333, -1.5542999505996704, 2.3845999240875244, -0.1860000044107437, -2.322000026702881, 1.2258000373840332, -0.8651000261306763, -2.28629994392395, -1.2890000343322754, -0.8659999966621399, -1.4875999689102173, -2.4270999431610107, -0.18709999322891235, 2.3989999294281006, 0.03880000114440918, -1.2188999652862549, 1.3259999752044678, 0.02290000021457672, -2.3457999229431152 ]

[ 1, 3, 1, 1, 4, 1, 1, 7, 1, 1, 6, 1, 1, 2, 1, 1, 5, 1, 2, 30, 1, 3, 31, 1, 4, 19, 1, 4, 26, 1, 4, 18, 1, 5, 21, 1, 5, 22, 1, 5, 20, 1, 6, 28, 1, 6, 27, 1, 6, 23, 1, 7, 25, 1, 7, 29, 1, 7, 24, 1, 8, 30, 2, 9, 31, 2, 10, 26, 1, 11, 26, 1, 12, 27, 1, 13, 27, 1, 14, 28, 1, 15, 28, 1, 16, 29, 1, 17, 29, 1, 26, 27, 1, 28, 29, 1, 30, 31, 1 ]

-392.8776

null

PW91D

kJ/mol

null

-286.252544

kJ/mol

MOPAC_643/PM7_reference

Co(III)N4O2(+) (NITNCO)

643

1

O=N(=O)O[Co+]12([NH2]CCC[NH2]1)([NH2]CCC[NH2]2)ON(=O)=O

3.1.0

O=[N+2](=O)O[Co]12(O[N+2](=O)=O)([NH2+]CCC[NH2+]1)[NH2+]CCC[NH2+]2

2024.03.5

C1C[NH2][Co]2([NH2]C1)([NH2]CCC[NH2]2)(ON(=O)=O)ON(=O)=O

20240905

[ "CHARGE=1", "UHF", "PM7" ]

Co(III)N4O2(+) (NITNCO) H=-39.2 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 ]

[ 27, 7, 7, 8, 8, 8, 7, 7, 8, 6, 6, 7, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 7 ]

[ "Co", "N", "N", "O", "O", "O", "N", "N", "O", "C", "C", "N", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "N" ]

[ 0, 0, 0, 2.041300058364868, 0, 0, 0.065700002014637, 0, -2.0495998859405518, 0.23420000076293945, -1.8885999917984009, 0.4027999937534332, -1.2561999559402466, -2.1982998847961426, -1.1195000410079956, -0.39800000190734863, -3.9123001098632812, -0.07429999858140945, -2.0408999919891357, 0.00860000029206276, -0.005799999926239252, -0.0658000037074089, 0.008200000040233135, 2.0494000911712646, -0.22540000081062317, 1.8890000581741333, -0.3982999920845032, -2.7255001068115234, 0.989300012588501, 0.9151999950408936, -1.0468000173568726, 0.8808000087738037, 2.800100088119507, 0.5015000104904175, 2.75, 0.30379998683929443, -2.486999988555908, 0.5936999917030334, 2.373199939727783, 1.2670999765396118, 2.2200000286102295, 1.1197999715805054, 0.37049999833106995, 3.9200000762939453, 0.08349999785423279, 2.3229000568389893, -1.9830000400543213, -0.7106000185012817, 3.8259999752044678, -0.9958000183105469, -0.7071999907493591, 3.1839001178741455, -1.1344000101089478, -3.0464999675750732, 2.7360999584198, 0.4982999861240387, -2.5560998916625977, 0.7789999842643738, -1.9319000244140625, -2.594399929046631, 0.9172999858856201, -0.7117000222206116, -3.900399923324585, 2.334700107574463, -0.19040000438690186, 0.9649999737739563, 2.3036999702453613, 0.973800003528595, -0.2029999941587448, -0.8849999904632568, -0.2621000111103058, -2.340399980545044, 0.211899995803833, 0.9975000023841858, -2.272700071334839, -2.3132998943328857, -0.9606000185012817, 0.2046000063419342, -2.3310999870300293, 0.1940000057220459, -0.9728000164031982, -0.21220000088214874, -0.9876000285148621, 2.2788000106811523, 0.8840000033378601, 0.2754000127315521, 2.3387999534606934, -3.816499948501587, 1.0256999731063843, 0.6908000111579895, -2.30649995803833, 2.001300096511841, 0.6919000148773193, -0.9257000088691711, 0.7190999984741211, 3.8970000743865967, -0.7731000185012817, 1.9431999921798706, 2.5934998989105225, -2.7486000061035156, -0.4706999957561493, 2.545300006866455, -3.1830999851226807, 1.1670000553131104, 3.0297000408172607, 2.7346999645233154, -0.9664999842643738, -0.930400013923645, 2.485599994659424, -0.5692999958992004, -2.3854000568389893, 1.0458999872207642, -0.867900013923645, -2.8036999702453613, -0.5052000284194946, -2.740000009536743, -0.29649999737739563 ]

[ 1, 3, 1, 1, 9, 1, 1, 7, 1, 1, 2, 1, 1, 4, 1, 1, 8, 1, 2, 36, 1, 2, 23, 1, 2, 22, 1, 3, 38, 1, 3, 24, 1, 3, 25, 1, 4, 39, 1, 5, 39, 2, 6, 39, 2, 7, 27, 1, 7, 26, 1, 7, 10, 1, 8, 28, 1, 8, 29, 1, 8, 11, 1, 9, 12, 1, 10, 30, 1, 10, 31, 1, 10, 13, 1, 11, 13, 1, 11, 33, 1, 11, 32, 1, 12, 15, 2, 12, 14, 2, 13, 34, 1, 13, 35, 1, 16, 36, 1, 17, 36, 1, 18, 37, 1, 19, 37, 1, 20, 38, 1, 21, 38, 1, 36, 37, 1, 37, 38, 1 ]

-164.0128

null

PW91D

kJ/mol

null

-123.557704

kJ/mol

MOPAC_644/PM7_reference

Co(III)N5Cl(2+) (ADETCO)

644

2

1

[NH3][Co+2]12([NH3])(Cl)[NH2]CC[NH]2CC[NH2]1

3.1.0

[NH3+][Co]12([NH3+])(Cl)[NH2+]CC[NH+]1CC[NH2+]2

2024.03.5

C1C[NH]2CC[NH2][Co]2([NH3])([NH3])([NH2]1)Cl

20240905

[ "CHARGE=2", "UHF", "PM7" ]

Co(III)N5Cl(2+) (ADETCO) H=254.0 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 27, 17, 7, 7, 7, 7, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Co", "Cl", "N", "N", "N", "N", "N", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.2116000652313232, 0, 0, 0.15629999339580536, 0, -2.0295000076293945, -0.07850000262260437, 0.0012000000569969416, 2.023200035095215, 0.12210000306367874, -2.0308001041412354, 0.12919999659061432, 0.11749999970197678, 2.028899908065796, 0.1265999972820282, -2.0546000003814697, 0.00039999998989515007, -0.1429000049829483, 0.0430000014603138, -2.409600019454956, 1.5967999696731567, 0.6197999715805054, -1.264299988746643, 2.44950008392334, 0.6198999881744385, 1.2669999599456787, 2.4484000205993652, 0.04430000111460686, 2.4114999771118164, 1.5936000347137451, 1.1593999862670898, 0.14949999749660492, -2.249799966812134, -0.11230000108480453, -0.8902999758720398, -2.4477999210357666, -0.37290000915527344, 0.7365000247955322, -2.4928998947143555, -1.0429999828338623, 0.0005000000237487257, 2.3996999263763428, 1.0742000341415405, -2.2604000568389893, -0.23029999434947968, -0.5475999712944031, -2.582900047302246, -0.415800005197525, 1.0650999546051025, 2.2639999389648438, -0.23970000445842743, -0.5602999925613403, 2.5731000900268555, -0.41620001196861267, -2.381500005722046, 0.7246000170707703, -0.7839000225067139, -2.498199939727783, 0.17309999465942383, 0.7587000131607056, -2.4005000591278076, -0.8959000110626221, -0.48750001192092896, 0.6140000224113464, -3.3554999828338623, 1.7950999736785889, -1.0181000232696533, -2.6189000606536865, 1.8588999509811401, 1.725600004196167, -1.1581000089645386, 2.2916998863220215, 0.4814000129699707, -1.4688999652862549, 3.539900064468384, 1.7257000207901, 1.1598000526428223, 2.290800094604492, 0.48170000314712524, 1.4732999801635742, 3.5383999347686768, 0.6197999715805054, 3.3557000160217285, 1.7872999906539917, -1.0149999856948853, 2.625699996948242, 1.8587000370025635 ]

[ 1, 3, 1, 1, 7, 1, 1, 2, 1, 1, 6, 1, 1, 5, 1, 1, 4, 1, 3, 14, 1, 3, 13, 1, 3, 12, 1, 4, 15, 1, 4, 10, 1, 4, 9, 1, 5, 17, 1, 5, 16, 1, 5, 8, 1, 6, 19, 1, 6, 18, 1, 6, 11, 1, 7, 20, 1, 7, 22, 1, 7, 21, 1, 8, 23, 1, 8, 24, 1, 8, 9, 1, 9, 25, 1, 9, 26, 1, 10, 11, 1, 10, 27, 1, 10, 28, 1, 11, 29, 1, 11, 30, 1 ]

1,062.736

null

PW91D

kJ/mol

null

1,007.699664

kJ/mol

MOPAC_645/PM7_reference

Co(III)N6(+) (NIXGEG)

645

1

O=N(=O)[Co]123([NH2]CC[N+]3(CC[NH2]2)CC[NH2]1)N(=O)=O

3.1.0

O=[N+2](=O)[Co]123([N+2](=O)=O)[NH2+]CC[N+]1(CC[NH2+]2)CC[NH2+]3

2024.03.5

C1C[N]23CC[NH2][Co]2([NH2]1)([NH2]CC3)(N(=O)=O)N(=O)=O

20240905

[ "CHARGE=1", "UHF", "PM7" ]

Co(III)N6(+) (NIXGEG) H=27.9 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 ]

[ 7, 27, 7, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 8, 8 ]

[ "N", "Co", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "O", "O", "O", "O" ]

[ 0, 0, 0, 2.0557000637054443, 0, 0, 1.8036999702453613, 0, 2.035799980163574, 1.9465999603271484, -2.0327999591827393, -0.08640000224113464, 1.9321999549865723, 2.0241000652313232, -0.11010000109672546, 2.2553000450134277, -0.016300000250339508, -1.9286999702453613, 3.935499906539917, 0.09179999679327011, 0.32010000944137573, -0.593500018119812, 0.02160000056028366, 1.3860000371932983, 0.4514000117778778, 0.5235999822616577, 2.4096999168395996, -0.3529999852180481, -1.2760000228881836, -0.7111999988555908, 0.49070000648498535, -2.4275999069213867, -0.10520000010728836, -0.3506999909877777, 1.246500015258789, -0.7623999714851379, 0.48820000886917114, 2.433000087738037, -0.21490000188350677, 1.958799958229065, -0.9343000054359436, 2.4200000762939453, 2.5796000957489014, 0.6159999966621399, 2.3821001052856445, 2.382499933242798, -2.242500066757202, -1.0240000486373901, 2.4697000980377197, -2.544100046157837, 0.6277999877929688, 2.4398999214172363, 2.259200096130371, -0.9945999979972839, 2.432499885559082, 2.4637999534606934, 0.67330002784729, -1.5019999742507935, 0.664900004863739, 1.4250999689102173, -0.9379000067710876, -0.9979000091552734, 1.6693999767303467, 0.15889999270439148, 0.2079000025987625, 3.4386000633239746, 0.49309998750686646, 1.6361000537872314, 2.4274001121520996, -1.437600016593933, -1.5118999481201172, -0.6567999720573425, -0.10610000044107437, -1.160599946975708, -1.8004000186920166, 0.16429999470710754, -2.6679999828338623, 0.9279000163078308, 0.3418000042438507, -3.351300001144409, -0.718500018119812, -1.4356000423431396, 1.483299970626831, -0.7166000008583069, -0.10350000113248825, 1.083899974822998, -1.8444000482559204, 0.11670000106096268, 2.7637999057769775, 0.7764000296592712, 0.3781000077724457, 3.3046998977661133, -0.9079999923706055, 2.197200059890747, -1.0987999439239502, -2.521399974822998, 2.3320999145507812, 1.0471999645233154, -2.5423998832702637, 4.854300022125244, -0.5748000144958496, -0.09730000048875809, 4.083000183105469, 0.9771000146865845, 1.2005000114440918 ]

[ 1, 12, 1, 1, 10, 1, 1, 2, 1, 1, 8, 1, 2, 6, 1, 2, 5, 1, 2, 4, 1, 2, 7, 1, 2, 3, 1, 3, 15, 1, 3, 9, 1, 3, 14, 1, 4, 16, 1, 4, 11, 1, 4, 17, 1, 5, 18, 1, 5, 13, 1, 5, 19, 1, 6, 33, 2, 6, 32, 2, 7, 34, 2, 7, 35, 2, 8, 20, 1, 8, 21, 1, 8, 9, 1, 9, 23, 1, 9, 22, 1, 10, 25, 1, 10, 24, 1, 10, 11, 1, 11, 27, 1, 11, 26, 1, 12, 29, 1, 12, 28, 1, 12, 13, 1, 13, 31, 1, 13, 30, 1 ]

116.7336

null

PW91D

kJ/mol

null

261.592048

kJ/mol

MOPAC_646/PM7_reference

Co(III)N6(2+) (FAMYEX)

646

2

1

O=N(=O)[Co+2]([NH3])([NH3])([NH3])([NH3])[NH3]

3.1.0

[NH3+][Co]([NH3+])([NH3+])([NH3+])([NH3+])[N+2](=O)=O

2024.03.5

[NH3][Co]([NH3])([NH3])([NH3])([NH3])N(=O)=O

20240905

[ "CHARGE=2", "PM7" ]

Co(III)N6(2+) (FAMYEX) H=252.3 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 27, 7, 7, 7, 8, 8, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Co", "N", "N", "N", "O", "O", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.9217000007629395, 0, 0, 0.065700002014637, 0, -2.0422000885009766, -2.0611000061035156, 0.008999999612569809, 0.006399999838322401, 2.488800048828125, -0.7551000118255615, 0.7861999869346619, 2.4907000064849854, 0.7563999891281128, -0.7838000059127808, 0.06499999761581421, -2.0404999256134033, 0.07699999958276749, 0.059300001710653305, -0.00419999985024333, 2.0408999919891357, 0.060100000351667404, 2.039599895477295, -0.07859999686479568, -0.6025000214576721, 0.613099992275238, -2.50600004196167, -0.03020000085234642, -0.9271000027656555, -2.4588000774383545, -2.4511001110076904, 0.29409998655319214, -0.8944000005722046, -2.452199935913086, -0.911899983882904, 0.21539999544620514, -2.4296000003814697, 0.6557000279426575, 0.7077999711036682, -0.6049000024795532, -2.478300094604492, 0.7069000005722046, 1.0198999643325806, -2.267899990081787, 0.42669999599456787, -0.6312000155448914, -0.600600004196167, 2.493499994277954, 1.003600001335144, -0.3698999881744385, 2.2843000888824463, -0.6313999891281128, 2.473099946975708, -0.6877999901771545, -0.007600000128149986, 2.493000030517578, 0.8335999846458435, 1.0211999416351318, 0.34049999713897705, -2.2806999683380127, -0.03139999881386757, -2.491499900817871, -0.833899974822998, -0.013799999840557575, 0.9235000014305115, 2.460599899291992, 1.0037000179290771, 2.267400026321411, -0.45669999718666077 ]

[ 1, 3, 1, 1, 9, 1, 1, 2, 1, 1, 4, 1, 1, 7, 1, 1, 8, 1, 2, 6, 2, 2, 5, 2, 3, 10, 1, 3, 11, 1, 3, 21, 1, 4, 12, 1, 4, 13, 1, 4, 14, 1, 7, 22, 1, 7, 16, 1, 7, 15, 1, 8, 18, 1, 8, 23, 1, 8, 17, 1, 9, 19, 1, 9, 24, 1, 9, 20, 1 ]

1,055.6232

null

PW91D

kJ/mol

null

1,000.846272

kJ/mol

MOPAC_647/PM7_reference

Co(III)N6(3+) (COTENC01)

647

3

1

C1C[NH2][Co+3]23([NH2]1)([NH2]CC[NH2]3)[NH2]CC[NH2]2

3.1.0

C1C[NH2+][Co]23([NH2+]1)([NH2+]CC[NH2+]2)[NH2+]CC[NH2+]3

2024.03.5

C1C[NH2][Co]23([NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3

20240905

[ "CHARGE=3", "UHF", "PM7" ]

Co(III)N6(3+) (COTENC01) H=587.5 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 ]

[ 27, 7, 7, 7, 6, 6, 7, 7, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

[ "Co", "N", "N", "N", "C", "C", "N", "N", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C" ]

[ 0, 0, 0, 2.045599937438965, 0, 0, 0.17839999496936798, 0, -2.0374999046325684, -0.07599999755620956, -2.0439000129699707, 0.023099999874830246, -1.5038000345230103, -2.4872000217437744, 0.2892000079154968, -2.452699899673462, -1.5281000137329102, -0.4296000003814697, -2.0401999950408936, -0.1039000004529953, -0.10040000081062317, -0.07609999924898148, 0.10339999943971634, 2.0415000915527344, 0.22050000727176666, 1.5262999534606934, 2.4809999465942383, -0.414000004529953, 2.4876999855041504, 1.4758000373840332, -0.030400000512599945, 2.043800115585327, 0.07490000128746033, 2.5908000469207764, -1.4241000413894653, -1.5283000469207764, 3.6068999767303467, 0.0430000014603138, -1.5458999872207642, 1.854200005531311, 0.003000000026077032, -3.459399938583374, 1.7263000011444092, 1.4526000022888184, -2.427999973297119, 2.4270999431610107, -0.6897000074386597, 0.6664999723434448, -0.07400000095367432, -0.9189000129699707, -2.4351999759674072, 0.24950000643730164, -2.439500093460083, -0.8736000061035156, -1.676200032234192, -3.5485000610351562, -0.05400000140070915, -1.6811000108718872, -2.503700017929077, 1.3911999464035034, -2.4284000396728516, -1.6675000190734863, -1.5369000434875488, -3.522200107574463, -1.726099967956543, -0.12870000302791595, -2.4210000038146973, 0.5382999777793884, -0.8133000135421753, -1.003100037574768, -0.1835000067949295, 2.394700050354004, -0.16859999299049377, 1.7253999710083008, 3.5215001106262207, 1.3260999917984009, 1.663599967956543, 2.5510001182556152, -1.526900053024292, 2.5060999393463135, 1.5600999593734741, -0.08320000022649765, 3.5478999614715576, 1.6757999658584595, -0.6965000033378601, 2.440999984741211, -0.6064000129699707, 2.4175000190734863, 0.9139999747276306, 0.304500013589859, -0.46389999985694885, 0.6776999831199646, -2.477799892425537, 0.5475999712944031, -2.4419000148773193, 0.7430999875068665, -2.4719998836517334, 0.18569999933242798, 0.7918999791145325, 0.5990999937057495, -0.5410000085830688, 2.4825000762939453, 0.8902999758720398, 2.438999891281128, -0.17520000040531158, 2.547100067138672, -0.31610000133514404, -1.3986999988555908, 1.6101000308990479, 0.34279999136924744, -2.4112000465393066 ]

[ 1, 3, 1, 1, 7, 1, 1, 2, 1, 1, 4, 1, 1, 11, 1, 1, 8, 1, 2, 36, 1, 2, 30, 1, 2, 16, 1, 3, 31, 1, 3, 17, 1, 3, 37, 1, 4, 18, 1, 4, 5, 1, 4, 32, 1, 5, 6, 1, 5, 19, 1, 5, 20, 1, 6, 21, 1, 6, 22, 1, 6, 7, 1, 7, 23, 1, 7, 33, 1, 8, 24, 1, 8, 9, 1, 8, 34, 1, 9, 10, 1, 9, 26, 1, 9, 25, 1, 10, 11, 1, 10, 27, 1, 10, 28, 1, 11, 29, 1, 11, 35, 1, 12, 36, 1, 13, 36, 1, 14, 37, 1, 15, 37, 1, 36, 37, 1 ]

2,458.1

null

PW91D

kJ/mol

null

2,399.975872

kJ/mol

MOPAC_648/PM7_reference

Co(III)O2N4(+) (OXENCO)

648

1

O=C1O[Co+]23(OC1=O)([NH2]CC[NH2]3)[NH2]CC[NH2]2

3.1.0

O=C1O[Co]23([NH2+]CC[NH2+]2)([NH2+]CC[NH2+]3)OC1=O

2024.03.5

C1C[NH2][Co]23([NH2]1)([NH2]CC[NH2]2)OC(=O)C(=O)O3

20240905

[ "CHARGE=1", "UHF", "PM7" ]

Co(III)O2N4(+) (OXENCO) H=-96.0 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 ]

[ 27, 7, 7, 8, 8, 6, 6, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 1 ]

[ "Co", "N", "N", "O", "O", "C", "C", "N", "N", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "H", "H" ]

[ 0, 0, 0, 2.044800043106079, 0, 0, 0.1363999992609024, 0, -2.018399953842163, 0.07360000163316727, 1.8868999481201172, -0.17190000414848328, -1.8924000263214111, 0.11640000343322754, -0.0860000029206276, -2.2792000770568848, 1.382599949836731, -0.049300000071525574, -1.1360000371932983, 2.3768999576568604, -0.4049000144004822, -0.3147999942302704, -2.010200023651123, 0.2248000055551529, -0.24269999563694, 0.11710000038146973, 2.001699924468994, -1.309399962425232, 3.463200092315674, -0.8794000148773193, -3.3922998905181885, 1.7111999988555908, 0.24709999561309814, 2.3304998874664307, 0.6721000075340271, 0.7236999869346619, -0.49810001254081726, -0.6718000173568726, -2.451900005340576, -0.1873999983072281, 0.9567999839782715, -2.261699914932251, -1.271399974822998, -2.073699951171875, -0.181099995970726, 0.28859999775886536, -2.6547999382019043, -0.27959999442100525, 2.174999952316284, 1.635200023651123, -1.3610999584197998, 3.5078001022338867, 0.42820000648498535, -1.5670000314712524, 1.7992000579833984, -1.2819000482559204, -2.4470999240875244, 1.7760000228881836, 0.21279999613761902, -3.436500072479248, -0.9735000133514404, -3.2455999851226807, 1.8938000202178955, 0.666100025177002, -2.5271999835968018, 2.0573999881744385, -0.9933000206947327, -1.2608000040054321, 3.5164999961853027, -2.064300060272217, -0.9840999841690063, 2.0833001136779785, 2.4876999855041504, -0.8962000012397766, 0.1890999972820282, 1.5717999935150146, -0.195700004696846, -2.418100118637085, -0.3659000098705292, -2.329900026321411, 1.6983000040054321, -0.9952999949455261, -1.1186000108718872, 2.413800001144409, 2.421799898147583, 0.534500002861023, -1.3616000413894653, -0.8226000070571899, 0.9649999737739563, 2.125999927520752, 0.6211000084877014, 0.2387000024318695, 2.5260000228881836 ]

[ 1, 3, 1, 1, 4, 1, 1, 5, 1, 1, 2, 1, 1, 8, 1, 1, 9, 1, 2, 29, 1, 2, 25, 1, 2, 12, 1, 3, 13, 1, 3, 26, 1, 3, 14, 1, 4, 7, 1, 5, 6, 1, 6, 7, 1, 6, 11, 2, 7, 10, 2, 8, 16, 1, 8, 15, 1, 8, 27, 1, 9, 30, 1, 9, 28, 1, 9, 31, 1, 17, 29, 1, 18, 29, 1, 19, 26, 1, 20, 26, 1, 21, 27, 1, 22, 27, 1, 23, 28, 1, 24, 28, 1, 26, 29, 1, 27, 28, 1 ]

-401.664

null

PW91D

kJ/mol

null

-290.658296

kJ/mol

MOPAC_649/PM7_reference

Co(III)S6 (MEDTCO10)

649

0

1

C[S]1CCS[Co]231(SCC[S]3C)SCC[S]2C

3.1.0

C[S+]1CCS[Co]123(SCC[S+]2C)SCC[S+]3C

2024.03.5

C[S]1CCS[Co]123(SCC[S]2C)SCC[S]3C

20240905

[ "UHF", "PM7" ]

Co(III)S6 (MEDTCO10) H=-65.7 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 ]

[ 27, 16, 16, 6, 6, 6, 16, 16, 16, 16, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Co", "S", "S", "C", "C", "C", "S", "S", "S", "S", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.3440001010894775, 0, 0, 0.1527000069618225, 0, -2.2528998851776123, 3.216399908065796, -1.1368999481201172, 1.1439000368118286, 2.8048999309539795, -0.7502999901771545, -1.6461000442504883, 1.955299973487854, -0.11659999936819077, -2.7193000316619873, -0.009600000455975533, -0.08860000222921371, 2.3443000316619873, -0.016899999231100082, 2.342600107192993, 0.07440000027418137, -0.06949999928474426, -2.2553999423980713, 0.0689999982714653, -2.251699924468994, 0.14159999787807465, -0.07530000060796738, -1.1088000535964966, 1.0633000135421753, 3.253200054168701, -0.8203999996185303, -1.7226999998092651, 2.737499952316284, 1.167199969291687, 3.2546000480651855, -0.9879999756813049, -1.6337000131607056, 2.8159000873565674, -0.7289999723434448, -0.2175000011920929, -2.784600019454956, 1.8521000146865845, -2.725100040435791, 1.9443000555038452, -0.15929999947547913, 2.839600086212158, -2.165800094604492, 1.0755000114440918, 4.28980016708374, -1.1448999643325806, 0.9291999936103821, 3.0789999961853027, -0.7875999808311462, 2.174299955368042, 3.8815999031066895, -0.5770000219345093, -1.8173999786376953, 2.6484999656677246, -1.8487999439239502, -1.6026999950408936, 2.299799919128418, 0.8945000171661377, -2.9925999641418457, 1.9714000225067139, -0.7236999869346619, -3.647599935531616, -2.1364998817443848, 1.0484000444412231, 2.8671998977661133, -0.7192999720573425, 2.0840001106262207, 3.1575000286102295, -1.1339000463485718, 0.8080999851226807, 4.317399978637695, -1.9155000448226929, -1.6349999904632568, 2.5752999782562256, -0.6617000102996826, -1.9400999546051025, 3.808199882507324, 1.1363999843597412, 2.9142000675201416, -2.031399965286255, 0.95169997215271, 4.327600002288818, -0.9668999910354614, 2.1842000484466553, 3.1045000553131104, -0.6061999797821045, -1.5472999811172485, 2.688199996948242, -1.8286999464035034, -1.8184000253677368, 3.8868000507354736, -0.5343999862670898, -0.8568999767303467, -3.6907999515533447, 1.8286999464035034, 0.7803000211715698, -3.1066999435424805, 2.1930999755859375, -3.630500078201294, 1.9732999801635742, -0.7996000051498413, -3.0378000736236572, 2.259700059890747, 0.8499000072479248 ]

[ 1, 3, 1, 1, 10, 1, 1, 2, 1, 1, 9, 1, 1, 8, 1, 1, 7, 1, 2, 5, 1, 2, 4, 1, 3, 6, 1, 4, 18, 1, 4, 17, 1, 4, 19, 1, 5, 6, 1, 5, 20, 1, 5, 21, 1, 6, 23, 1, 6, 22, 1, 7, 12, 1, 7, 11, 1, 8, 13, 1, 8, 14, 1, 9, 15, 1, 10, 16, 1, 11, 24, 1, 11, 25, 1, 11, 26, 1, 12, 15, 1, 12, 27, 1, 12, 28, 1, 13, 29, 1, 13, 30, 1, 13, 31, 1, 14, 32, 1, 14, 33, 1, 14, 16, 1, 15, 34, 1, 15, 35, 1, 16, 36, 1, 16, 37, 1 ]

-274.8888

null

PW91D

kJ/mol

null

-290.231528

kJ/mol

MOPAC_650/PM7_reference

Co(III)S6 (TDTCCO)

650

0

1

N[C]1S[Co]23(S1)(S[C](S2)N)S[C](S3)N

3.1.0

N[C-]1S[Co]23(S1)(S[C-](N)S2)S[C-](N)S3

2024.03.5

[C]1(N)S[Co]23(S1)(S[C](N)S2)S[C](N)S3

20240905

[ "UHF", "PM7" ]

Co(III)S6 (TDTCCO) H=-24.9 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 27, 16, 16, 6, 1, 1, 1, 1, 1, 1, 7, 7, 7, 16, 16, 16, 16, 6, 6 ]

[ "Co", "S", "S", "C", "H", "H", "H", "H", "H", "H", "N", "N", "N", "S", "S", "S", "S", "C", "C" ]

[ 0, 0, 0, 2.3194000720977783, 0, 0, 0.5069000124931335, 0, -2.2637999057769775, -1.9047000408172607, -2.022900104522705, -0.19470000267028809, 3.0922999382019043, -0.037300001829862595, -3.5766000747680664, -0.3601999878883362, 3.9702999591827393, 2.5471999645233154, -3.7806999683380127, -2.7925000190734863, -0.508400022983551, 4.165299892425537, -0.029899999499320984, -2.2453999519348145, -0.40139999985694885, 2.798099994659424, 3.7906999588012695, -2.564300060272217, -3.966099977493286, -0.2565999925136566, 3.211699962615967, -0.027799999341368675, -2.574700117111206, -0.3395000100135803, 2.9946000576019287, 2.802999973297119, -2.8083999156951904, -2.990000009536743, -0.32839998602867126, -0.13359999656677246, 2.3083999156951904, 0.17430000007152557, -2.2746999263763428, -0.3188000023365021, -0.3089999854564667, -0.19859999418258667, 0.3230000138282776, 2.287100076675415, -0.20430000126361847, -2.307499885559082, 0.09790000319480896, 2.1747000217437744, -0.010900000110268593, -1.7412999868392944, -0.24130000174045563, 2.0262999534606934, 1.895799994468689 ]

[ 1, 3, 1, 1, 15, 1, 1, 2, 1, 1, 17, 1, 1, 14, 1, 1, 16, 1, 2, 18, 1, 3, 18, 1, 4, 13, 1, 4, 15, 1, 4, 17, 1, 5, 11, 1, 6, 12, 1, 7, 13, 1, 8, 11, 1, 9, 12, 1, 10, 13, 1, 11, 18, 1, 12, 19, 1, 14, 19, 1, 16, 19, 1 ]

-104.1816

null

PW91D

kJ/mol

null

-112.290192

kJ/mol

MOPAC_651/PM7_reference

Co(III)SN2Cl3 (CATBAA)

651

0

1

Cl[Co]12(Cl)(Cl)[NH2]CC[S]2CC[NH2]1

3.1.0

Cl[Co]12(Cl)(Cl)[NH2+]CC[S+]1CC[NH2+]2

2024.03.5

C1C[S]2CC[NH2][Co]2([NH2]1)(Cl)(Cl)Cl

20240905

[ "UHF", "PM7" ]

Co(III)SN2Cl3 (CATBAA) H=-128.2 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 27, 17, 17, 17, 7, 16, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]

[ "Co", "Cl", "Cl", "Cl", "N", "S", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C" ]

[ 0, 0, 0, 2.2237000465393066, 0, 0, -0.3043000102043152, 0, -2.197000026702881, -0.2612999975681305, -2.188199996948242, 0.26840001344680786, -2.0506999492645264, 0.06520000100135803, 0.06889999657869339, -0.026900000870227814, 2.2474000453948975, 0.09309999644756317, -1.8601000308990479, 2.547800064086914, 0.22579999268054962, 0.5266000032424927, 2.4579999446868896, 1.8490999937057495, 0.031099999323487282, 1.326300024986267, 2.7444000244140625, 0.2409999966621399, 0.0066999997943639755, 2.051100015640259, -2.3169000148773193, -0.7008000016212463, -0.5845000147819519, -2.380000114440918, -0.18379999697208405, 0.9998999834060669, -3.7035999298095703, 1.4433000087738037, -0.16680000722408295, -2.5295000076293945, 1.4053000211715698, -1.5198999643325806, -2.0831000804901123, 3.48580002784729, -0.32100000977516174, -2.1603000164031982, 2.7219998836517334, 1.2696000337600708, 0.23010000586509705, 3.4442999362945557, 2.2411999702453613, 1.6411999464035034, 2.4677000045776367, 1.7989000082015991, -1.0496000051498413, 1.4365999698638916, 2.9793999195098877, 0.5728999972343445, 1.3402999639511108, 3.7193000316619873, -0.3508000075817108, -0.7318999767303467, 2.4486000537872314, 1.2303999662399292, -0.3098999857902527, 2.1447999477386475, -2.6189000606536865, 1.3802000284194946, -0.39989998936653137 ]

[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 6, 1, 1, 4, 1, 1, 10, 1, 5, 11, 1, 5, 23, 1, 5, 12, 1, 6, 7, 1, 6, 8, 1, 7, 23, 1, 7, 15, 1, 7, 16, 1, 8, 18, 1, 8, 17, 1, 8, 9, 1, 9, 10, 1, 9, 19, 1, 9, 20, 1, 10, 22, 1, 10, 21, 1, 13, 23, 1, 14, 23, 1 ]

-536.3888

null

PW91D

kJ/mol

null

-638.1646

kJ/mol

MOPAC_652/PM7_reference

Copper cis-diglycine

652

0

2

O=C1C[NH2][Cu]2(O1)[NH2]CC(=O)O2

3.1.0

O=C1C[NH2+][Cu]2([NH2+]CC(=O)O2)O1

2024.03.5

C1C(=O)O[Cu]2([NH2]1)[NH2]CC(=O)O2

20240905

[ "PM7" ]

Copper cis-diglycine

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 29, 8, 7, 7, 1, 1, 8, 6, 6, 1, 1, 1, 1, 1, 8, 8, 6, 6, 1 ]

[ "Cu", "O", "N", "N", "H", "H", "O", "C", "C", "H", "H", "H", "H", "H", "O", "O", "C", "C", "H" ]

[ 0, 0, 0, 1.767699956893921, 0, 0, -1.548200011253357, 0, -1.4388999938964844, 0.19509999454021454, 2.0327999591827393, 0.45969998836517334, -0.6068999767303467, 2.411600112915039, 0.9696999788284302, 0.4185999929904938, 2.6881000995635986, -0.2840000092983246, -3.2839999198913574, 1.0663000345230103, 1.5298000574111938, -2.443000078201294, 0.5940999984741211, 0.8101999759674072, -2.5720999240875244, 0.8235999941825867, -0.7350999712944031, -3.611799955368042, 0.5917999744415283, -1.0363999605178833, -1.364400029182434, 0.390500009059906, -2.361799955368042, -1.929900050163269, -0.9341999888420105, -1.6050000190734863, -2.4354000091552734, 1.9000999927520752, -0.9453999996185303, 1.8552000522613525, 2.833699941635132, 1.6298999786376953, -1.386299967765808, -0.04780000075697899, 1.1452000141143799, 3.543100118637085, 1.0154000520706177, 0.9014000296592712, 2.363300085067749, 0.8978000283241272, 0.7106000185012817, 1.3569999933242798, 1.8832999467849731, 1.3806999921798706, 1.0223000049591064, 1.451799988746643, 2.3498001098632812 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 15, 1, 2, 17, 1, 3, 11, 1, 3, 12, 1, 3, 9, 1, 4, 6, 1, 4, 5, 1, 4, 18, 1, 7, 8, 2, 8, 9, 1, 8, 15, 1, 9, 10, 1, 9, 13, 1, 14, 18, 1, 16, 17, 2, 17, 18, 1, 18, 19, 1 ]

null

-769.199112

kJ/mol

MOPAC_653/PM7_reference

Cr(CO)4ClMe (CATYOL)

653

0

1

C[C][Cr]([C][O])([C][O])([C][O])([C][O])Cl

3.1.0

C[C-2][Cr](Cl)([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

C[C][Cr]([C][O])([C][O])([C][O])([C][O])Cl

20240905

[ "UHF", "PULAY", "PM7" ]

Cr(CO)4ClMe (CATYOL) H=-134.9 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 24, 17, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1 ]

[ "Cr", "Cl", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H" ]

[ 0, 0, 0, 2.2813000679016113, 0, 0, -0.07660000026226044, 0, -3.2021000385284424, -0.08429999649524689, -3.2012999057769775, 0.004999999888241291, -0.0723000019788742, 0.008700000122189522, 3.2021000385284424, -0.003599999938160181, 3.2065000534057617, -0.00800000037997961, 0.03779999911785126, -0.002199999988079071, -2.0596001148223877, 0.030799999833106995, -2.0589001178741455, 0.0034000000450760126, 0.040699999779462814, 0.004100000020116568, 2.0597000122070312, 0.0706000030040741, 2.061000108718872, -0.0038999998942017555, -1.6547000408172607, 0.008100000210106373, 0, -3.1147000789642334, 0.01679999940097332, -0.00009999999747378752, -3.5453999042510986, -0.8788999915122986, -0.4781000018119812, -3.5348000526428223, 0.8822000026702881, -0.5393000245094299, -3.539900064468384, 0.05469999834895134, 1.016700029373169 ]

[ 1, 7, 1, 1, 10, 1, 1, 11, 1, 1, 2, 1, 1, 8, 1, 1, 9, 1, 3, 7, 1, 4, 8, 1, 5, 9, 1, 6, 10, 1, 11, 12, 1, 12, 14, 1, 12, 13, 1, 12, 15, 1 ]

-564.4216

null

PW91D

kJ/mol

null

-686.560928

kJ/mol

MOPAC_654/PM7_reference

Cr(II)Br4O2(2-) (CAGCIW)

654

-2

5

C[C](O[Cr](O[C](O)C)(Br)[Br-2])O.[Br].[Br]

3.1.0

Br.Br.C[C-](O)O[Cr](Br)(Br)O[C-](C)O

2024.03.5

C[C](O)O[Cr](O[C](C)O)(Br)Br.[Br].[Br]

20240905

[ "UHF", "QUINTET", "CHARGE=-2", "PM7" ]

Cr(II)Br4O2(2-) (CAGCIW) H=-315.2 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 35, 24, 35, 6, 8, 6, 8, 1, 1, 1, 1, 35, 35, 8, 6, 8, 6, 1, 1, 1, 1 ]

[ "Br", "Cr", "Br", "C", "O", "C", "O", "H", "H", "H", "H", "Br", "Br", "O", "C", "O", "C", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.531899929046631, 0, 0, 2.6366000175476074, 0, 6.125800132751465, 2.5597000122070312, 1.4982000589370728, -2.5048999786376953, 2.553499937057495, 1.6562999486923218, -3.7750000953674316, 2.614000082015991, 2.757999897003174, -1.6944999694824219, 2.523099899291992, 0.3774000108242035, -1.9521000385284424, 1.746399998664856, 2.827699899673462, -1.0134999752044678, 2.6166000366210938, 3.6512999534606934, -2.3329999446868896, 3.5267999172210693, 2.7818000316619873, -1.0712000131607056, 2.5111000537872314, 0.7432000041007996, -4.488699913024902, 5.076700210571289, 0.016100000590085983, -0.013799999840557575, 2.4607999324798584, -0.043699998408555984, -6.156099796295166, 2.546099901199341, -0.39239999651908875, 1.9465999603271484, 2.5996999740600586, -1.5233999490737915, 2.4788999557495117, 2.6245999336242676, -1.7010999917984009, 3.745300054550171, 2.6298000812530518, -2.7685999870300293, 1.6445000171661377, 2.619800090789795, -0.7886999845504761, 4.471099853515625, 3.52239990234375, -2.7813000679016113, 0.991599977016449, 2.6577000617980957, -3.6730000972747803, 2.2664999961853027, 1.7402000427246094, -2.827899932861328, 0.9919000267982483 ]

[ 1, 2, 1, 2, 7, 1, 2, 12, 1, 2, 14, 1, 4, 5, 1, 4, 7, 1, 4, 6, 1, 5, 11, 1, 6, 9, 1, 6, 10, 1, 6, 8, 1, 15, 17, 1, 15, 14, 1, 15, 16, 1, 16, 18, 1, 17, 19, 1, 17, 21, 1, 17, 20, 1 ]

-1,318.7968

null

PW91D

kJ/mol

null

-1,474.027384

kJ/mol

MOPAC_655/PM7_reference

Cr(II)Cl4 (BAHVIP)

655

-2

5

Cl[Cr-2](Cl)(Cl)Cl

3.1.0

Cl[Cr](Cl)(Cl)Cl

2024.03.5

Cl[Cr](Cl)(Cl)Cl

20240905

[ "UHF", "QUINTET", "CHARGE=-2", "PM7" ]

Cr(II)Cl4 (BAHVIP) H=-110.7 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 24, 17, 17, 17, 17 ]

[ "Cr", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.305000066757202, 0, 0, 0.00009999999747378752, 0, -2.305000066757202, -2.305000066757202, 0, -0.00009999999747378752, -0.00009999999747378752, 0, 2.305000066757202 ]

[ 1, 3, 1, 1, 4, 1, 1, 2, 1, 1, 5, 1 ]

-463.1688

null

PW91D

kJ/mol

null

-711.003856

kJ/mol

MOPAC_656/PM7_reference

Cr(II)S4 (CUWLIP)

656

-2

5

S1CCS[Cr-2]21SCCS2

3.1.0

C1CS[Cr]2(S1)SCCS2

2024.03.5

C1CS[Cr]2(S1)SCCS2

20240905

[ "UHF", "QUINTET", "CHARGE=-2", "PM7" ]

Cr(II)S4 (CUWLIP) H=-1.2 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 24, 16, 16, 6, 6, 16, 16, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Cr", "S", "S", "C", "C", "S", "S", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.4079999923706055, 0, 0, 0.009700000286102295, 0, -2.4082000255584717, 2.726099967956543, 0.30559998750686646, 1.8006999492645264, -1.792099952697754, 0.2863999903202057, -2.737799882888794, -2.4123001098632812, 0.01119999960064888, -0.015200000256299973, 0.006300000008195639, -0.014499999582767487, 2.411900043487549, 1.7802000045776367, -0.47519999742507935, 2.6946001052856445, -2.6844000816345215, -0.48350000381469727, -1.7813999652862549, 3.771399974822998, 0.015599999576807022, 1.989400029182434, 2.646199941635132, 1.391700029373169, 1.9749000072479248, -1.975100040435791, -0.023399999365210533, -3.77839994430542, -1.9742000102996826, 1.3724000453948975, -2.6775999069213867, 1.8758000135421753, -1.5627000331878662, 2.537100076675415, 1.9910999536514282, -0.27630001306533813, 3.756999969482422, -2.519399881362915, -1.5716999769210815, -1.857300043106079, -3.747299909591675, -0.2955000102519989, -1.9997999668121338 ]

[ 1, 3, 1, 1, 6, 1, 1, 2, 1, 1, 7, 1, 2, 4, 1, 3, 5, 1, 4, 11, 1, 4, 10, 1, 4, 8, 1, 5, 12, 1, 5, 13, 1, 5, 9, 1, 6, 9, 1, 7, 8, 1, 8, 14, 1, 8, 15, 1, 9, 17, 1, 9, 16, 1 ]

-5.0208

null

PW91D

kJ/mol

null

-86.83892

kJ/mol

MOPAC_657/PM7_reference

Cr(III)2I4Cp2 (KELTAW)

657

0

7

CC1=C(C)C(C(=C1C)C)(C)[Cr].CC1=C(C)C(C(=C1C)C)(C)[Cr].[I].[I].[I].[I]

3.1.0

CC1=C(C)C(C)([Cr])C(C)=C1C.CC1=C(C)C(C)([Cr])C(C)=C1C.I.I.I.I

2024.03.5

CC1=C(C)C(C)(C(=C1C)C)[Cr].CC1=C(C)C(C)(C(=C1C)C)[Cr].[I].[I].[I].[I]

20240905

[ "UHF", "GNORM=4", "SEPTET", "RELSCF=10", "PM7" ]

Cr(III)2I4Cp2 (KELTAW) H=-79.5 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 ]

[ 53, 53, 24, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 24, 53, 53, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "I", "I", "Cr", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "Cr", "I", "I", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.1476999968290329, -0.4032000005245209, 0.9824000000953674, 3.548799991607666, -0.12890000641345978, -0.5235999822616577, 1.6503000259399414, 1.4886000156402588, 0.09629999846220016, 2.86929988861084, 2.722899913787842, 1.5175000429153442, 2.884999990463257, 3.487600088119507, 0.301800012588501, 1.5355000495910645, 3.871000051498413, 0.004399999976158142, 0.6794000267982483, 3.4298999309539795, 1.09089994430542, 1.480299949645996, 2.7288999557495117, 2.0269999504089355, 4.05019998550415, 2.3052000999450684, 2.3029000759124756, 4.090799808502197, 3.854300022125244, -0.4641000032424927, 1.118499994277954, 4.800600051879883, -1.062999963760376, -0.7522000074386597, 3.7495999336242676, 1.243499994277954, 1.0878000259399414, 2.280400037765503, 3.3775999546051025, 4.941100120544434, 2.150099992752075, 1.6744999885559082, 3.882999897003174, 1.373900055885315, 2.865499973297119, 4.315400123596191, 3.0820999145507812, 3.041599988937378, 3.8826000690460205, 4.058599948883057, -1.5263999700546265, 4.867199897766113, 3.0729000568389893, -0.43639999628067017, 4.543600082397461, 4.771599769592285, -0.04830000177025795, 1.8747999668121338, 4.908100128173828, -1.856600046157837, 0.9520000219345093, 5.810299873352051, -0.6424999833106995, 0.17319999635219574, 4.512700080871582, -1.5469000339508057, -1.336899995803833, 2.896399974822998, 1.62090003490448, -1.2263000011444092, 4.073800086975098, 0.3034999966621399, -0.8853999972343445, 4.576399803161621, 1.9642000198364258, 0.027799999341368675, 1.9860999584197998, 3.4386000633239746, 1.231600046157837, 3.0998001098632812, 4.105999946594238, 1.6887999773025513, 1.4305000305175781, 3.7360999584198, 0.49950000643730164, 0.1501999944448471, -2.7016000747680664, 2.0085999965667725, 2.040800094604492, -3.5761001110076904, -1.3945000171661377, 1.764799952507019, -2.0641000270843506, -0.7053999900817871, -1.027999997138977, -4.162899971008301, -0.7767999768257141, -1.8095999956130981, -2.9551000595092773, 0.5501999855041504, -2.2316999435424805, -2.6261000633239746, 1.4465999603271484, -1.8142000436782837, -3.693000078201294, 0.6922000050544739, -1.0885000228881836, -4.644599914550781, -1.8509000539779663, -0.5612000226974487, -4.972400188446045, -2.0118000507354736, -2.1445000171661377, -2.2223000526428223, 0.920199990272522, -3.161600112915039, -1.5419000387191772, 2.8671998977661133, -2.1903998851776123, -3.8122000694274902, 1.1308000087738037, -0.6399999856948853, -5.980800151824951, -2.763000011444092, -0.4171999990940094, -4.370200157165527, -1.6505000591278076, 0.3896999955177307, -5.489299774169922, -2.101300001144409, -1.3040000200271606, -5.751999855041504, -1.8410999774932861, -2.3206000328063965, -1.1478999853134155, -2.7802000045776367, -1.3586000204086304, -2.2985000610351562, -2.460200071334839, -3.0685999393463135, -2.628999948501587, 0.1476999968290329, -3.236799955368042, -0.7599999904632568, 1.0635000467300415, -4.181099891662598, -1.9452999830245972, 1.8640999794006348, -2.891400098800659, -1.0434999465942383, 3.4744999408721924, -1.3976999521255493, -4.277500152587891, 3.3359999656677246, -2.428100109100342, -2.8440001010894775, 2.9732000827789307, -3.092099905014038, -4.440800189971924, 2.204200029373169, -0.3930000066757202, -6.0177001953125, 0.9613000154495239, -1.4394999742507935, -6.724400043487549, 0.5769000053405762, 0.24230000376701355, -6.338399887084961 ]

[ 4, 3, 1, 4, 5, 1, 4, 8, 1, 4, 9, 1, 5, 10, 1, 5, 6, 2, 6, 11, 1, 6, 7, 1, 7, 12, 1, 7, 8, 2, 8, 13, 1, 9, 14, 1, 9, 15, 1, 9, 16, 1, 10, 17, 1, 10, 18, 1, 10, 19, 1, 11, 20, 1, 11, 22, 1, 11, 21, 1, 12, 24, 1, 12, 23, 1, 12, 25, 1, 13, 26, 1, 13, 28, 1, 13, 27, 1, 32, 37, 1, 32, 36, 1, 32, 33, 1, 32, 29, 1, 33, 34, 2, 33, 38, 1, 34, 35, 1, 34, 39, 1, 35, 36, 2, 35, 40, 1, 36, 41, 1, 37, 44, 1, 37, 43, 1, 37, 42, 1, 38, 47, 1, 38, 46, 1, 38, 45, 1, 39, 49, 1, 39, 50, 1, 39, 48, 1, 40, 53, 1, 40, 51, 1, 40, 52, 1, 41, 55, 1, 41, 56, 1, 41, 54, 1 ]

-332.628

null

PW91D

kJ/mol

null

-290.817288

kJ/mol

MOPAC_658/PM7_reference

Cr(III)Br3N3 (MAMLER)

658

0

4

C[N]12C[N]3([Cr]2([N](C1)(C3)C)(Br)(Br)Br)C

3.1.0

C[N+]12C[N+]3(C)C[N+](C)(C1)[Cr]23(Br)(Br)Br

2024.03.5

C[N]12C[N]3(C)C[N](C)(C1)[Cr]23(Br)(Br)Br

20240905

[ "UHF", "QUARTET", "PM7" ]

Cr(III)Br3N3 (MAMLER) H=-50.6 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 ]

[ 24, 35, 35, 7, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 35, 1, 7, 6, 1, 1, 6, 1, 1, 1 ]

[ "Cr", "Br", "Br", "N", "C", "C", "N", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "Br", "H", "N", "C", "H", "H", "C", "H", "H", "H" ]

[ 0, 0, 0, 2.388000011444092, 0, 0, -0.2669999897480011, 0, -2.372499942779541, -0.2935999929904938, -0.5931000113487244, 2.089099884033203, 0.304500013589859, -0.08219999819993973, 3.3313000202178955, 0.04540000110864639, -2.030900001525879, 1.7924000024795532, -0.3012000024318695, -2.14520001411438, 0.3314000070095062, 0.2921000123023987, -3.3129000663757324, -0.3361999988555908, -1.7920000553131104, -2.026599884033203, 0.15469999611377716, -0.05730000138282776, -0.583899974822998, 4.240699768066406, 0.10339999943971634, 1.0073000192642212, 3.4131999015808105, 1.145900011062622, -2.197200059890747, 1.934999942779541, -0.5095000267028809, -2.753000020980835, 2.432300090789795, -0.032999999821186066, -4.2778000831604, 0.08009999990463257, 1.399399995803833, -3.246299982070923, -0.27239999175071716, 0.04960000142455101, -3.282900094985962, -1.419100046157837, -2.3664000034332275, -2.7476000785827637, 0.77920001745224, -2.0611000061035156, -2.1898999214172363, -0.9223999977111816, -0.26260000467300415, 2.35509991645813, 0.2935999929904938, 1.40910005569458, -0.18140000104904175, 3.2757999897003174, -2.043299913406372, -0.5889999866485596, 0.5278000235557556, -1.7836999893188477, -0.39469999074935913, 1.9988000392913818, -2.0439999103546143, 0.6564000248908997, 2.293800115585327, -2.3606998920440674, -1.0967999696731567, 2.6415998935699463, -3.3417999744415283, -0.07050000131130219, 0.0737999975681305, -4.207200050354004, -0.5993000268936157, 0.4999000132083893, -3.416100025177002, 1.0089999437332153, 0.3221000134944916, -3.391200065612793, -0.12960000336170197, -1.0347000360488892 ]

[ 1, 3, 1, 1, 2, 1, 1, 19, 1, 1, 7, 1, 1, 21, 1, 1, 4, 1, 4, 6, 1, 4, 22, 1, 4, 5, 1, 5, 20, 1, 5, 11, 1, 5, 10, 1, 6, 7, 1, 6, 12, 1, 6, 13, 1, 7, 8, 1, 7, 9, 1, 8, 16, 1, 8, 15, 1, 8, 14, 1, 9, 18, 1, 9, 21, 1, 9, 17, 1, 21, 25, 1, 21, 22, 1, 22, 23, 1, 22, 24, 1, 25, 28, 1, 25, 27, 1, 25, 26, 1 ]

-211.7104

null

PW91D

kJ/mol

null

-231.488168

kJ/mol

MOPAC_659/PM7_reference

Cr(III)CpI2

659

0

2

[Cr]C1[CH]C=C[CH]1.[I].[I]

3.1.0

I.I.[Cr]C1[CH-]C=C[CH-]1

2024.03.5

C1=C[CH]C([CH]1)[Cr].[I].[I]

20240905

[ "UHF", "PM7" ]

Cr(III)CpI2 H=30.2 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]

[ 24, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 53, 53 ]

[ "Cr", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "I", "I" ]

[ 0, 0, 0, 2.43179988861084, 0, 0, 1.801200032234192, 0, 1.3098000288009644, 1.082900047302246, -1.2475999593734741, 1.444599986076355, 1.1664999723434448, -1.9296000003814697, 0.1737000048160553, 2.081399917602539, -1.180299997329712, -0.6610999703407288, 3.146199941635132, 0.7379999756813049, -0.33239999413490295, 2.072499990463257, 0.660099983215332, 2.1189000606536865, 0.7215999960899353, -1.6730999946594238, 2.3696999549865723, 0.8507000207901001, -2.9458000659942627, -0.01730000041425228, 2.479099988937378, -1.532099962234497, -1.6019999980926514, -0.43779999017715454, -0.3864000141620636, -2.512399911880493, -2.2207000255584717, 0.5383999943733215, 0.7631000280380249 ]

[ 1, 4, 1, 2, 6, 2, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 4, 5, 1, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1 ]

126.3568

null

PW91D

kJ/mol

null

144.444232

kJ/mol

MOPAC_660/PM7_reference

Cr(III)F5O

660

-2

4

F[Cr-2](F)(F)(F)F.O

3.1.0

F[Cr](F)(F)(F)F.O

2024.03.5

O.F[Cr](F)(F)(F)F

20240905

[ "QUARTET", "OPEN(3,5)", "CHARGE=-2", "PM7" ]

Cr(III)F5O H=-421.0 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9 ]

[ 24, 9, 9, 9, 9, 9, 8, 1, 1 ]

[ "Cr", "F", "F", "F", "F", "F", "O", "H", "H" ]

[ 0, 0, 0, 1.7822999954223633, 0, 0, 0.4074999988079071, 0, -1.771299958229065, -1.6085000038146973, 0.18960000574588776, -0.8579000234603882, 0.4207000136375427, 0.5699999928474426, 1.6512000560760498, -1.2187000513076782, -0.767300009727478, 1.090399980545044, -2.0171000957489014, 0.7720999717712402, -3.5629000663757324, -1.124400019645691, 0.5468000173568726, -3.3450000286102295, -2.421799898147583, 0.7111999988555908, -2.705699920654297 ]

[ 1, 3, 1, 1, 4, 1, 1, 2, 1, 1, 6, 1, 1, 5, 1, 7, 8, 1, 7, 9, 1 ]

-1,761.464

null

PW91D

kJ/mol

null

-1,705.615968

kJ/mol

MOPAC_661/PM7_reference

Cr(III)N2F2O2 (BUTDAV)

661

1

4

F[Cr+]1(F)[NH2]CC[NH2]1.O.O

3.1.0

F[Cr]1(F)[NH2+]CC[NH2+]1.O.O

2024.03.5

C1C[NH2][Cr]([NH2]1)(F)F.O.O

20240905

[ "CHARGE=1", "UHF", "QUARTET", "PM7" ]

Cr(III)N2F2O2 (BUTDAV) H=-142.2 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 24, 9, 8, 7, 6, 1, 1, 1, 1, 1, 1, 9, 8, 7, 6, 1, 1, 1, 1, 1, 1 ]

[ "Cr", "F", "O", "N", "C", "H", "H", "H", "H", "H", "H", "F", "O", "N", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.7307000160217285, 0, 0, 0.398499995470047, 0, -2.065500020980835, 0.11980000138282776, -2.102299928665161, 0.1696999967098236, 0.20679999887943268, -2.357599973678589, 1.6491999626159668, 1.2624000310897827, 0.021400000900030136, -2.5202999114990234, -0.28110000491142273, 0.10740000009536743, -2.75570011138916, -0.724399983882904, -2.553999900817871, -0.22429999709129333, 0.9340999722480774, -2.5274999141693115, -0.3098999857902527, 1.2616000175476074, -2.1900999546051025, 1.9884999990463257, -0.03310000151395798, -3.4214000701904297, 1.8911999464035034, -1.697700023651123, 0.23160000145435333, -0.2515000104904175, -0.08910000324249268, 2.094099998474121, -0.1720000058412552, -0.43619999289512634, 0.009800000116229057, 2.0678999423980713, -0.7652999758720398, -1.420799970626831, 2.393399953842163, -0.870199978351593, 2.6531999111175537, -0.34869998693466187, 0.6884999871253967, 2.678999900817871, -0.22470000386238098, 0.3847000002861023, 0.32409998774528503, 2.6152000427246094, -1.2252999544143677, 0.6237999796867371, 2.3399999141693115, -1.8259999752044678, -1.628999948501587, 2.0978000164031982, -0.7059000134468079, -1.6101000308990479, 3.492799997329712 ]

[ 1, 12, 1, 1, 2, 1, 1, 4, 1, 1, 14, 1, 3, 7, 1, 3, 6, 1, 4, 9, 1, 4, 8, 1, 4, 5, 1, 5, 11, 1, 5, 10, 1, 5, 15, 1, 13, 16, 1, 13, 17, 1, 14, 19, 1, 14, 15, 1, 14, 18, 1, 15, 20, 1, 15, 21, 1 ]

-594.9648

null

PW91D

kJ/mol

null

-598.58396

kJ/mol

MOPAC_662/PM7_reference

Cr(III)N6(3+) (SUKFEJ)

662

3

4

C1C[NH]2[Cr+3]3456[NH]1CC[NH]4CC[NH]5CC[NH]6CC[NH]3CC2

3.1.0

C1C[NH+]2CC[NH+]3CC[NH+]4CC[NH+]5CC[NH+]6CC[NH+]1[Cr]26354

2024.03.5

C1C[NH]2CC[NH]3CC[NH]4CC[NH]5CC[NH]6CC[NH]1[Cr]26354

20240905

[ "CHARGE=3", "UHF", "QUARTET", "PM7" ]

Cr(III)N6(3+) (SUKFEJ) H=597.6 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 ]

[ 24, 7, 7, 6, 6, 6, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Cr", "N", "N", "C", "C", "C", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.1201000213623047, 0, 0, 0.19120000302791595, 0, -2.1113998889923096, 2.5859999656677246, 0.29499998688697815, -1.40339994430542, 1.6311999559402466, -0.29269999265670776, -2.4493000507354736, -0.19930000603199005, 1.3658000230789185, -2.617000102996826, -2.120699882507324, 0.002099999925121665, 0.00139999995008111, -0.19220000505447388, 0.0005000000237487257, 2.112299919128418, -0.19280000030994415, 2.1013998985290527, -0.21240000426769257, 0.19249999523162842, -2.100800037384033, 0.21400000154972076, 2.5878000259399414, -1.3671000003814697, 0.4309999942779541, 0.19249999523162842, 2.466399908065796, -1.6238000392913818, -2.5868000984191895, -0.29440000653266907, 1.4042999744415283, -2.5882999897003174, 1.3693000078201294, -0.4293000102043152, -1.632099986076355, 0.29319998621940613, 2.4505999088287354, 0.1987999975681305, -1.3650000095367432, 2.6180999279022217, -1.631600022315979, 2.467600107192993, 0.0502999983727932, 1.631700038909912, -2.466200113296509, -0.04769999906420708, -0.1931000053882599, -2.4656999111175537, 1.6252000331878662, 2.698199987411499, 1.4012999534606934, -1.5291999578475952, 3.625200033187866, -0.10610000044107437, -1.583799958229065, 1.7681000232696533, -1.398800015449524, -2.550600051879883, 1.9036999940872192, 0.10970000177621841, -3.4677000045776367, -1.2979999780654907, 1.379699945449829, -2.828700065612793, 0.27379998564720154, 1.583899974822998, -3.6178998947143555, 2.7026000022888184, -1.3830000162124634, 1.544100046157837, 3.625999927520752, -1.5858999490737915, 0.0471000000834465, -0.28439998626708984, 3.4384000301361084, -1.9412000179290771, 1.2906999588012695, 2.677999973297119, -1.662600040435791, -3.6261000633239746, 0.10599999874830246, 1.5849000215530396, -2.6972999572753906, -1.4009000062942505, 1.5293999910354614, -3.626199960708618, 1.5882999897003174, -0.045099999755620956, -2.702399969100952, 1.385699987411499, -1.5424000024795532, -1.9048999547958374, -0.10980000346899033, 3.4684998989105225, -1.7691999673843384, 1.3991999626159668, 2.5515999794006348, -0.2745000123977661, -1.583400011062622, 3.618799924850464, 1.2976000308990479, -1.3787000179290771, 2.829400062561035, -1.905400037765503, 3.4414000511169434, -0.4494999945163727, -1.7649999856948853, 2.676100015640259, 1.1416000127792358, 1.7655999660491943, -2.6765999794006348, -1.1385999917984009, 1.9055999517440796, -3.439500093460083, 0.4528999924659729, -1.2913000583648682, -2.6774001121520996, 1.6639000177383423, 0.28290000557899475, -3.438199996948242, 1.9426000118255615, 2.5745999813079834, 0.7045000195503235, 0.6378999948501587, -0.4020000100135803, -0.7062000036239624, -2.620699882507324, -2.5752999782562256, -0.7020999789237976, -0.636900007724762, 0.4009000062942505, 0.7069000005722046, 2.6214001178741455, 0.40310001373291016, 2.6791999340057373, 0.43650001287460327, -0.4027000069618225, -2.6791999340057373, -0.4350000023841858 ]

[ 1, 3, 1, 1, 9, 1, 1, 2, 1, 1, 7, 1, 1, 10, 1, 1, 8, 1, 2, 4, 1, 2, 11, 1, 2, 44, 1, 3, 45, 1, 3, 6, 1, 3, 5, 1, 4, 5, 1, 4, 21, 1, 4, 20, 1, 5, 23, 1, 5, 22, 1, 6, 25, 1, 6, 24, 1, 6, 12, 1, 7, 46, 1, 7, 14, 1, 7, 13, 1, 8, 15, 1, 8, 16, 1, 8, 47, 1, 9, 12, 1, 9, 17, 1, 9, 48, 1, 10, 49, 1, 10, 18, 1, 10, 19, 1, 11, 18, 1, 11, 27, 1, 11, 26, 1, 12, 28, 1, 12, 29, 1, 13, 31, 1, 13, 30, 1, 13, 15, 1, 14, 33, 1, 14, 32, 1, 14, 17, 1, 15, 35, 1, 15, 34, 1, 16, 19, 1, 16, 37, 1, 16, 36, 1, 17, 38, 1, 17, 39, 1, 18, 40, 1, 18, 41, 1, 19, 42, 1, 19, 43, 1 ]

2,500.3584

null

PW91D

kJ/mol

null

2,347.70516

kJ/mol

MOPAC_663/PM7_reference

Cr(III)O6 (AMOXCR)

663

-3

4

O=C1[O-3][Cr]23(OC1=O)(OC(=O)C(=O)O3)OC(=O)C(=O)O2

3.1.0

O=C1O[Cr]23(OC1=O)(OC(=O)C(=O)O2)OC(=O)C(=O)O3

2024.03.5

C1(=O)C(=O)O[Cr]23(O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3

20240905

[ "UHF", "QUARTET", "CHARGE=-3", "PM7" ]

Cr(III)O6 (AMOXCR) H=-547.4 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 8, 8, 8, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 8, 8, 8, 6, 6, 24 ]

[ "O", "O", "O", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "O", "O", "O", "C", "C", "Cr" ]

[ 0, 0, 0, 2.5708999633789062, 0, 0, -0.1492999941110611, 0, -2.2158000469207764, 2.7202999591827393, -0.15600000321865082, -2.20989990234375, 1.6162999868392944, 2.009399890899658, 1.519700050354004, 2.625999927520752, 0.15080000460147858, 2.984299898147583, 2.6881000995635986, 3.634500026702881, 2.58870005607605, 3.97379994392395, 1.5378999710083008, 4.075099945068359, -0.06830000132322311, 0.015599999576807022, 2.9781999588012695, 0.49869999289512634, -0.01889999955892563, -1.1786999702453613, 2.072000026702881, -0.0649000033736229, -1.176900029182434, 2.433000087738037, 2.4532999992370605, 2.3996999263763428, 3.0980000495910645, 1.3099000453948975, 3.2525999546051025, 0.9681000113487244, -1.9164999723434448, 1.6298999786376953, -1.3674999475479126, -1.3243000507354736, 4.180699825286865, -0.10509999841451645, -3.48799991607666, 2.7739999294281006, -0.5123000144958496, -1.1330000162124634, 3.327500104904175, 0.1527000069618225, -2.3173999786376953, 2.531599998474121, 1.284999966621399, 0.04520000144839287, 1.5184999704360962 ]

[ 1, 10, 1, 1, 19, 1, 2, 11, 1, 2, 19, 1, 3, 10, 2, 4, 11, 2, 5, 19, 1, 5, 12, 1, 6, 19, 1, 6, 13, 1, 7, 12, 2, 8, 13, 2, 9, 19, 1, 9, 17, 1, 10, 11, 1, 12, 13, 1, 14, 19, 1, 14, 18, 1, 15, 17, 2, 16, 18, 2, 17, 18, 1 ]

-2,290.3216

null

PW91D

kJ/mol

null

-2,284.158568

kJ/mol

MOPAC_664/PM7_reference

Cr(III)O6 (KOXACR)

664

-1

4

O=C1O[Cr-]2(OC1=O)OC(=O)C(=O)O2.O.O

3.1.0

O.O.O=C1O[Cr]2(OC1=O)OC(=O)C(=O)O2

2024.03.5

C1(=O)C(=O)O[Cr]2(O1)OC(=O)C(=O)O2.O.O

20240905

[ "CHARGE=-1", "UHF", "QUARTET", "PM7" ]

Cr(III)O6 (KOXACR) H=-545.7 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 24, 8, 8, 8, 8, 6, 6, 8, 8, 8, 8, 6, 6, 8, 8, 1, 1, 1, 1 ]

[ "Cr", "O", "O", "O", "O", "C", "C", "O", "O", "O", "O", "C", "C", "O", "O", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.929800033569336, 0, 0, 0.3294999897480011, 0, -1.9020999670028687, 3.7657999992370605, -0.007499999832361937, -1.2584999799728394, 1.8838000297546387, -0.008299999870359898, -3.4958999156951904, 2.5650999546051025, -0.0038999998942017555, -1.1344000101089478, 1.5556000471115112, -0.00419999985024333, -2.334199905395508, 0.0012000000569969416, 2.1006999015808105, 0.015799999237060547, -1.9282000064849854, 0.00279999990016222, 0.002199999988079071, -0.32339999079704285, -0.00419999985024333, 1.9016000032424927, -0.007699999958276749, -2.100800037384033, -0.00559999980032444, -2.5608999729156494, -0.0006000000284984708, 1.1384999752044678, -1.5489000082015991, -0.001500000013038516, 2.3357999324798584, -3.7614998817443848, -0.002300000051036477, 1.2646000385284424, -1.8746000528335571, 0, 3.498199939727783, 0.5527999997138977, 2.6414999961853027, 0.5837000012397766, -0.5135999917984009, 2.65310001373291, -0.5745999813079834, 0.5339999794960022, -2.650899887084961, 0.5626999735832214, -0.5139999985694885, -2.6438000202178955, -0.6121000051498413 ]

[ 1, 3, 1, 1, 2, 1, 1, 9, 1, 1, 10, 1, 2, 6, 1, 3, 7, 1, 4, 6, 2, 5, 7, 2, 6, 7, 1, 8, 17, 1, 8, 16, 1, 9, 12, 1, 10, 13, 1, 11, 19, 1, 11, 18, 1, 12, 14, 2, 12, 13, 1, 13, 15, 2 ]

-2,283.2088

null

PW91D

kJ/mol

null

-2,236.908656

kJ/mol

MOPAC_665/PM7_reference

CrCpCl2O (AFEHIC)

665

0

2

CC1=C(C)C2([C](C1(C)[Cr]2([O])(Cl)Cl)C)C

3.1.0

CC1=C(C)C2(C)[C-](C)C1(C)[Cr]2([O-])(Cl)Cl

2024.03.5

CC1=C(C)C2(C)[C](C)C1(C)[Cr]2([O])(Cl)Cl

20240905

[ "UHF", "PM7" ]

CrCpCl2O (AFEHIC) H=-126.0 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 ]

[ 24, 17, 17, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1 ]

[ "Cr", "Cl", "Cl", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "C", "H", "H", "H", "C", "H", "H", "H", "C", "H", "H", "H", "C", "H", "H", "H" ]

[ 0, 0, 0, 2.126800060272217, 0, 0, -0.11050000041723251, 0, -2.1242001056671143, -0.3686999976634979, 1.4617999792099, 0.39800000190734863, -1.4011000394821167, -1.0462000370025635, 1.559999942779541, -1.7999000549316406, -1.4278000593185425, 0.2345999926328659, -0.7285000085830688, -2.245500087738037, -0.326200008392334, 0.33550000190734863, -2.276700019836426, 0.6013000011444092, -0.050999999046325684, -1.4864000082015991, 1.7674000263214111, -2.242300033569336, -0.3384999930858612, 2.5464000701904297, -2.812299966812134, -1.0625, 3.1554999351501465, -2.977099895477295, 0.3327000141143799, 2.072700023651123, -1.6514999866485596, 0.27549999952316284, 3.2451000213623047, -3.1394999027252197, -1.263800024986267, -0.367900013923645, -3.759999990463257, -2.1591999530792236, -0.18850000202655792, -3.0929999351501465, -1.1165000200271606, -1.4596999883651733, -3.686000108718872, -0.40299999713897705, 0.04769999906420708, -0.8166000247001648, -3.017899990081787, -1.5806000232696533, -1.215999960899353, -4.028600215911865, -1.3797999620437622, 0.16200000047683716, -3.149399995803833, -2.0696001052856445, -1.4896999597549438, -2.555500030517578, -2.321199893951416, 1.5687999725341797, -3.0794999599456787, 0.48840001225471497, 1.3950999975204468, -4.104400157928467, 0.8633999824523926, 2.402600049972534, -2.6677000522613525, 1.0806000232696533, 1.923200011253357, -3.171299934387207, -0.550599992275238, 0.7247999906539917, -1.3990000486373901, 3.0220000743865967, 0.5949000120162964, -2.3148999214172363, 3.6247000694274902, 0.414900004863739, -0.5504000186920166, 3.6514999866485596, 1.8065999746322632, -1.2848000526428223, 2.840399980545044 ]

[ 1, 3, 1, 1, 2, 1, 1, 6, 1, 1, 4, 1, 1, 9, 1, 5, 6, 1, 5, 9, 1, 5, 10, 1, 6, 14, 1, 6, 7, 1, 7, 18, 1, 7, 8, 2, 8, 22, 1, 8, 9, 1, 9, 26, 1, 10, 12, 1, 10, 11, 1, 10, 13, 1, 14, 16, 1, 14, 15, 1, 14, 17, 1, 18, 21, 1, 18, 20, 1, 18, 19, 1, 22, 25, 1, 22, 23, 1, 22, 24, 1, 26, 29, 1, 26, 27, 1, 26, 28, 1 ]

-527.184

null

PW91D

kJ/mol

null

-598.638352

kJ/mol

MOPAC_666/PM7_reference

CrN3Cl3 (AMZCCR)

666

0

4

Cl[Cr]12(Cl)(Cl)[NH2]CC[NH]2CC[NH2]1

3.1.0

Cl[Cr]12(Cl)(Cl)[NH2+]CC[NH+]1CC[NH2+]2

2024.03.5

C1C[NH]2CC[NH2][Cr]2([NH2]1)(Cl)(Cl)Cl

20240905

[ "UHF", "QUARTET", "PM7" ]

CrN3Cl3 (AMZCCR) H=-106.2 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 17, 17, 17, 24, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Cl", "Cl", "Cl", "Cr", "C", "C", "C", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 3.322000026702881, 0, 0, 1.6699999570846558, 0, -3.020699977874756, 1.6614999771118164, -0.9843000173568726, -1.0650999546051025, 3.3162999153137207, -3.502000093460083, -1.1050000190734863, 2.911400079727173, -3.251199960708618, 0.36959999799728394, 0.4027999937534332, -3.253999948501587, 0.3531000018119812, 0.024399999529123306, -3.5027999877929688, -1.128600001335144, 3.2623000144958496, -2.2411999702453613, -1.906499981880188, 0.054499998688697815, -2.232599973678589, -1.9148999452590942, 1.655400037765503, -2.4537999629974365, 0.4999000132083893, 2.646699905395508, -4.259799957275391, -1.5662000179290771, 4.341700077056885, -3.9409000873565674, -1.1180000305175781, 2.8334999084472656, -4.230100154876709, 0.8919000029563904, 3.7309000492095947, -2.6791999340057373, 0.8810999989509583, 0.4767000079154968, -4.2322001457214355, 0.8770999908447266, -0.4262000024318695, -2.685699939727783, 0.8522999882698059, -0.9857000112533569, -3.9728000164031982, -1.1619000434875488, 0.7250000238418579, -4.2342000007629395, -1.5881999731063843, 3.1577000617980957, -2.4493000507354736, -2.9065001010894775, 4.1468000411987305, -1.7100000381469727, -1.8101999759674072, 0.15610000491142273, -2.424299955368042, -2.9184000492095947, -0.8323000073432922, -1.7094999551773071, -1.8044999837875366, 1.6483999490737915, -1.9767999649047852, 1.4345999956130981 ]

[ 1, 4, 1, 2, 4, 1, 3, 4, 1, 4, 10, 1, 4, 9, 1, 4, 11, 1, 5, 9, 1, 5, 12, 1, 5, 13, 1, 5, 6, 1, 6, 11, 1, 6, 15, 1, 6, 14, 1, 7, 8, 1, 7, 11, 1, 7, 17, 1, 7, 16, 1, 8, 10, 1, 8, 19, 1, 8, 18, 1, 9, 20, 1, 9, 21, 1, 10, 22, 1, 10, 23, 1, 11, 24, 1 ]

-444.3408

null

PW91D

kJ/mol

null

-582.492296

kJ/mol

MOPAC_667/PM7_reference

Cs(+)(H2O)3.Br

667

0

1

[Br].O.O.O.[Cs]

3.1.0

Br.O.O.O.[CsH]

2024.03.5

O.O.O.[Br].[Cs]

20240905

[ "PM7" ]

Cs(+)(H2O)3.Br H=-238.2 HR=PW91D D=5.9 DR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 55, 8, 8, 35, 8, 1, 1, 1, 1, 1, 1 ]

[ "Cs", "O", "O", "Br", "O", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 3.3199000358581543, 0, 0, -0.48089998960494995, 0, -3.1786999702453613, 1.5022000074386597, -2.2558999061584473, -1.8805999755859375, -0.23019999265670776, -3.143899917602539, 0.7409999966621399, 3.345900058746338, -0.822700023651123, -0.511900007724762, 4.147900104522705, 0.4339999854564667, -0.18639999628067017, -0.7336999773979187, -0.9200000166893005, -3.324899911880493, 0.4372999966144562, 0.021299999207258224, -3.4763998985290527, -0.4918999969959259, -3.4935998916625977, -0.11969999969005585, 0.7052000164985657, -3.3733999729156494, 0.7935000061988831 ]

[ 2, 6, 1, 2, 7, 1, 3, 9, 1, 3, 8, 1, 5, 10, 1, 5, 11, 1 ]

-996.6288

null

PW91D

kJ/mol

null

5.9

PW91D

D

-1,051.117032

kJ/mol

MOPAC_668/PM7_reference

Cs(+)(H2O)3.Cl

668

0

1

Cl[Cs].O.O.O

3.1.0

Cl[Cs].O.O.O

2024.03.5

O.O.O.Cl[Cs]

20240905

[ "PM7" ]

Cs(+)(H2O)3.Cl H=-247.4 HR=PW91D D=5.8 DR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 55, 8, 8, 17, 8, 1, 1, 1, 1, 1, 1 ]

[ "Cs", "O", "O", "Cl", "O", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 3.264899969100952, 0, 0, -0.2939999997615814, 0, -3.276700019836426, 1.7107000350952148, -2.0013999938964844, -1.8740999698638916, -0.18379999697208405, -3.2743000984191895, 0.32339999079704285, 3.1138999462127686, -0.657800018787384, -0.7093999981880188, 4.184199810028076, -0.07980000227689743, 0.2231999933719635, -0.423799991607666, 0.045499999076128006, -4.217199802398682, 0.39750000834465027, -0.6848000288009644, -3.156599998474121, 0.4401000142097473, -3.1947999000549316, -0.4277999997138977, -0.24639999866485596, -4.208199977874756, 0.48750001192092896 ]

[ 1, 4, 1, 2, 6, 1, 2, 7, 1, 3, 8, 1, 3, 9, 1, 5, 10, 1, 5, 11, 1 ]

-1,035.1216

null

PW91D

kJ/mol

null

5.8

PW91D

D

-1,055.045808

kJ/mol

MOPAC_669/PM7_reference

Cs(+)(H2O)3.F

669

0

1

F[Cs].O.O.O

3.1.0

F[Cs].O.O.O

2024.03.5

O.O.O.F[Cs]

20240905

[ "PM7" ]

Cs(+)(H2O)3.F H=-271.3 HR=PW91D D=4.9 DR=PW91D DWT=0.5

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 55, 8, 8, 9, 8, 1, 1, 1, 1, 1, 1 ]

[ "Cs", "O", "O", "F", "O", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 3.321899890899658, 0, 0, -0.4553000032901764, 0, -3.5062999725341797, 1.2599999904632568, -1.419700026512146, -1.2544000148773193, -0.2703999876976013, -3.5243000984191895, 0.6365000009536743, 3.241499900817871, 0.07840000092983246, -0.9580000042915344, 3.204400062561035, -0.947700023651123, 0.14399999380111694, -0.7998999953269958, -0.45089998841285706, -4.271200180053711, 0.28929999470710754, -0.5471000075340271, -3.21589994430542, 0.33009999990463257, -3.2671000957489014, -0.07760000228881836, -0.25450000166893005, -4.476900100708008, 0.635200023651123 ]

[ 1, 4, 1, 2, 6, 1, 2, 7, 1, 3, 8, 1, 3, 9, 1, 5, 10, 1, 5, 11, 1 ]

-1,135.1192

null

PW91D

kJ/mol

null

4.9

PW91D

D

-1,149.42848

kJ/mol

MOPAC_670/PM7_reference

Cs(+)(H2O)3.I

670

0

1

[I].O.O.O.[Cs]

3.1.0

I.O.O.O.[CsH]

2024.03.5

O.O.O.[I].[Cs]

20240905

[ "PM7" ]

Cs(+)(H2O)3.I H=-223.3 HR=PW91D D=6.6 DR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 55, 8, 8, 53, 8, 1, 1, 1, 1, 1, 1 ]

[ "Cs", "O", "O", "I", "O", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 3.3717000484466553, 0, 0, -0.9922999739646912, 0, -3.2149999141693115, 1.3724000453948975, -2.8271000385284424, -1.8039000034332275, -0.8974999785423279, -2.9405999183654785, 1.3352999687194824, 3.4019999504089355, -0.7355999946594238, -0.6265000104904175, 4.252500057220459, 0.05139999836683273, 0.3628000020980835, -1.3724000453948975, 0.2628999948501587, -4.049099922180176, -0.5320000052452087, -0.8296999931335449, -3.395699977874756, -0.6115999817848206, -3.41759991645813, 0.5436000227928162, -0.7211999893188477, -3.5455000400543213, 2.0536999702453613 ]

[ 2, 6, 1, 2, 7, 1, 3, 8, 1, 3, 9, 1, 5, 10, 1, 5, 11, 1 ]

-934.2872

null

PW91D

kJ/mol

null

6.6

PW91D

D

-984.834104

kJ/mol

MOPAC_671/PM7_reference

Cs(0)O8 (DUBCIM)

671

0

2

O1CCOCCOCCOCCOCCOCC1.O1CCOCCOCCOCCOCCOCC1.[Cs]

3.1.0

C1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.[CsH]

2024.03.5

C1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.[Cs]

20240905

[ "UHF", "PM7" ]

Cs(0)O8 (DUBCIM) H=-471.8 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85 ]

[ 55, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 6, 1, 1, 8, 1, 1, 8, 1, 1, 1, 1, 1, 1 ]

[ "Cs", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H", "C", "H", "H", "O", "H", "H", "O", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 5.601900100708008, 0, 0, 2.8613998889923096, 0, 2.052500009536743, 0.06800000369548798, 1.7288000583648682, 3.050299882888794, 0.046300001442432404, 3.775899887084961, 0.8676999807357788, 2.359100103378296, 2.640500068664551, -0.6176999807357788, 4.350399971008301, 0.8788999915122986, -2.960900068283081, 5.06879997253418, -0.2630000114440918, 1.2789000272750854, 3.980799913406372, 0.765500009059906, 1.6146999597549438, 2.1003000736236572, 0.5953999757766724, 3.0822999477386475, 1.416700005531311, 1.8889000415802002, 2.6219000816345215, -0.7364000082015991, 2.8791000843048096, 2.876499891281128, -1.0865000486373901, 3.1145999431610107, 1.4043999910354614, 0.17399999499320984, 3.669800043106079, -0.5458999872207642, 1.6706000566482544, 3.8638999462127686, -0.7961999773979187, 2.5088999271392822, 1.8482999801635742, -1.7834999561309814, 3.937000036239624, 2.067199945449829, -2.3090999126434326, 5.377500057220459, 0.1518000066280365, -2.3213999271392822, 4.87529993057251, -0.5842000246047974, -1.0765999555587769, 5.956500053405762, -0.15620000660419464, 1.9300999641418457, 4.6890997886657715, -1.2960000038146973, 1.363800048828125, 4.308800220489502, 1.4800000190734863, 2.383500099182129, 3.663100004196167, 1.3313000202178955, 0.715499997138977, 2.7320001125335693, 0.7501999735832214, 3.9721999168395996, 1.353700041770935, -0.19329999387264252, 3.314199924468994, 1.8531999588012695, 2.7887001037597656, 3.083400011062622, 1.4521000385284424, 2.0257999897003174, 1.5190000534057617, -0.24469999969005585, 3.7634999752044678, 3.319000005722046, -1.6349999904632568, 2.618499994277954, 3.469599962234497, -1.3108999729156494, 2.169100046157837, 0.8691999912261963, -1.9607000350952148, 3.7816998958587646, 1.2914999723434448, -0.4352000057697296, 4.4710001945495605, -0.9977999925613403, -0.2069000005722046, 2.6949000358581543, -0.9391999840736389, 1.8702000379562378, 4.30079984664917, -1.7870999574661255, 2.123699903488159, 4.506800174713135, -0.013199999928474426, 1.7346999645233154, 2.052999973297119, -2.5452001094818115, 2.370300054550171, 0.8065999746322632, -1.4287999868392944, 3.974299907684326, 2.829699993133545, -3.107300043106079, 4.615600109100342, 2.3643999099731445, -1.4912999868392944, 6.232800006866455, 0.8104000091552734, -2.0785999298095703, 5.676400184631348, -0.5532000064849854, -3.1214001178741455, 3.7857000827789307, -0.46309998631477356, -0.941100001335144, 5.112100124359131, -1.6612999439239502, -1.1025999784469604, 2.696899890899658, -2.4563000202178955, -1.698199987411499, 0.9563000202178955, -0.10239999741315842, -3.1744000911712646, -3.3733999729156494, -0.49630001187324524, 0.19580000638961792, -2.130500078201294, -3.044800043106079, 1.815000057220459, 2.7267000675201416, -3.441499948501587, -0.6884999871253967, 1.4514000415802002, -2.351099967956543, -2.3805999755859375, 1.6960999965667725, -1.2654000520706177, -3.4395999908447266, -0.43299999833106995, -0.16699999570846558, -3.5125999450683594, -3.331700086593628, -0.2662999927997589, -1.2196999788284302, -3.6663999557495117, -1.8169000148773193, 0.5695000290870667, -2.428999900817871, -2.723900079727173, 0.4611000120639801, -1.0227999687194824, -3.899600028991699, 1.9853999614715576, 2.211400032043457, -2.8671998977661133, 0.6349999904632568, 3.8025999069213867, -3.694000005722046, -0.6310999989509583, 2.1649999618530273, -4.347700119018555, -0.9804999828338623, 0.65420001745224, -2.0787999629974365, -1.6651999950408936, 1.2008999586105347, -3.325900077819824, -2.8308000564575195, 2.7471001148223877, -0.8945000171661377, -3.391200065612793, 1.5017999410629272, -1.6338000297546387, -4.458899974822998, -0.9771999716758728, 1.219499945640564, -3.160900115966797, -0.9190999865531921, -0.9607999920845032, -2.9235999584198, -0.5257999897003174, -0.39660000801086426, -4.585299968719482, -2.8880999088287354, 1.184000015258789, -1.3597999811172485, -4.336999893188477, -0.4471000134944916, -1.6305999755859375, -2.6173999309539795, -0.9629999995231628, -1.6878000497817993, -4.517000198364258, -2.214900016784668, -0.006200000178068876, -3.974600076675415, -1.707800030708313, 1.6319999694824219, -2.634399890899658, -3.6517999172210693, -0.09740000218153, -1.568600058555603, -2.212899923324585, -0.006200000178068876, 0.28040000796318054, -3.0917999744415283, 2.002500057220459, -0.993399977684021, -4.696700096130371, 1.2203999757766724, -1.2295000553131104, -4.35830020904541, 2.9714999198913574, 0.8842999935150146, -3.365000009536743, 0.745199978351593, 2.8169000148773193, -3.2102999687194824, 1.4912999868392944, 2.2030999660491943, -1.7590999603271484, 0.6305999755859375, -1.4952000379562378, 1.2711000442504883, -1.815600037574768, -0.19529999792575836, 1.9839999675750732, -3.212899923324585, -1.7975000143051147, 1.4941999912261963, -3.831899881362915, -3.4909000396728516, 1.722599983215332, -2.092400074005127, -2.905600070953369, 1.7156000137329102, -0.4050999879837036, 0.08699999749660492, -2.0067999362945557, 2.1013998985290527, 0.9472000002861023, -3.411099910736084, 2.8213999271392822 ]

[ 2, 19, 1, 2, 8, 1, 3, 9, 1, 3, 10, 1, 4, 11, 1, 4, 12, 1, 5, 14, 1, 5, 13, 1, 6, 16, 1, 6, 15, 1, 7, 18, 1, 7, 17, 1, 8, 21, 1, 8, 9, 1, 8, 20, 1, 9, 23, 1, 9, 22, 1, 10, 11, 1, 10, 25, 1, 10, 24, 1, 11, 27, 1, 11, 26, 1, 12, 13, 1, 12, 28, 1, 12, 29, 1, 13, 30, 1, 13, 31, 1, 14, 32, 1, 14, 33, 1, 14, 15, 1, 15, 34, 1, 15, 35, 1, 16, 36, 1, 16, 17, 1, 16, 37, 1, 17, 38, 1, 17, 39, 1, 18, 41, 1, 18, 40, 1, 18, 19, 1, 19, 43, 1, 19, 42, 1, 44, 49, 1, 44, 48, 1, 45, 51, 1, 45, 50, 1, 46, 52, 1, 46, 53, 1, 47, 54, 1, 47, 55, 1, 48, 58, 1, 48, 57, 1, 48, 56, 1, 49, 50, 1, 49, 60, 1, 49, 59, 1, 50, 62, 1, 50, 61, 1, 51, 65, 1, 51, 63, 1, 51, 64, 1, 52, 68, 1, 52, 67, 1, 52, 66, 1, 53, 69, 1, 53, 54, 1, 53, 70, 1, 54, 71, 1, 54, 72, 1, 55, 74, 1, 55, 73, 1, 55, 75, 1, 56, 78, 1, 56, 76, 1, 56, 77, 1, 63, 81, 1, 63, 80, 1, 63, 79, 1, 66, 82, 1, 66, 79, 1, 66, 83, 1, 73, 76, 1, 73, 84, 1, 73, 85, 1 ]

-1,974.0112

null

PW91D

kJ/mol

null

-2,180.834688

kJ/mol

MOPAC_672/PM7_reference

CsO6I2 (NELMEW)

672

0

1

O1CCOCCOCCOCCOCCOCC1.O1CCOCCOCCOCCOCCOCC1.[I].[I].[Cs].[Cs]

3.1.0

C1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.I.I.[CsH].[CsH]

2024.03.5

C1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.[I].[I].[Cs].[Cs]

20240905

[ "XYZ", "PM7" ]

CsO6I2 (NELMEW)

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88 ]

[ 55, 55, 8, 53, 8, 8, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 53, 8, 6, 6, 1, 1, 1, 1, 6, 1, 1, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 8, 6, 1, 1, 6, 8, 8, 6, 6, 1, 1, 1, 1, 6, 1, 1, 6, 8, 8, 6, 6, 1, 1, 1, 1, 6, 1, 1, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8 ]

[ "Cs", "Cs", "O", "I", "O", "O", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "I", "O", "C", "C", "H", "H", "H", "H", "C", "H", "H", "C", "O", "C", "C", "H", "H", "H", "H", "H", "H", "O", "C", "H", "H", "C", "O", "O", "C", "C", "H", "H", "H", "H", "C", "H", "H", "C", "O", "O", "C", "C", "H", "H", "H", "H", "C", "H", "H", "C", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "O" ]

[ -0.07859999686479568, 0.004699999932199717, -0.00009999999747378752, 5.827199935913086, -0.01360000018030405, -0.003599999938160181, -2.454400062561035, 2.6858999729156494, 0.01140000019222498, 2.877700090408325, -0.026200000196695328, 2.706199884414673, -1.3483999967575073, -1.9478000402450562, 2.566699981689453, -0.050200000405311584, -3.2841999530792236, -0.005900000222027302, -1.7451000213623047, 3.0118000507354736, 1.1983000040054321, -1.7747000455856323, 4.104700088500977, 1.342900037765503, -0.6852999925613403, 2.683799982070923, 1.1405999660491943, -2.5041000843048096, 2.2567999362945557, 2.295799970626831, -2.6960999965667725, 2.88319993019104, 3.183300018310547, -3.462100028991699, 1.8568999767303467, 1.9147000312805176, -2.2479000091552734, 0.08919999748468399, 3.2685999870300293, -3.009700059890747, -0.32420000433921814, 2.5810999870300293, -2.725600004196167, 0.39309999346733093, 4.214000225067139, -1.0947999954223633, -0.8939999938011169, 3.4872000217437744, -0.11330000311136246, -0.4077000021934509, 3.300299882888794, -1.0866999626159668, -1.3209999799728394, 4.504000186920166, -0.19550000131130219, -2.719099998474121, 2.2495999336242676, 0.17489999532699585, -3.219899892807007, 3.15939998626709, 0.616599977016449, -2.0694000720977783, 1.8545000553131104, -0.6909000277519226, -3.707200050354004, 1.1892000436782837, -0.3709000051021576, -4.742300033569336, 1.3947999477386475, -1.792099952697754, -3.671999931335449, 1.0944000482559204, 2.8738999366760254, -0.009700000286102295, -2.7111001014709473, -1.635200023651123, 1.222100019454956, -2.669800043106079, -2.532900094985962, 2.2451000213623047, -2.270400047302246, -1.7657999992370605, 3.0129001140594482, -1.1872999668121338, -1.8087999820709229, 4.104800224304199, -1.3358999490737915, -0.7019000053405762, 2.696000099182129, -1.1440999507904053, -2.752000093460083, 2.8677000999450684, -3.154099941253662, -3.4765000343322754, 1.8288999795913696, -1.871399998664856, -2.2565999031066895, 0.09130000323057175, -3.2672998905181885, -3.018199920654297, -0.33250001072883606, -2.5861001014709473, -2.7327001094818115, 0.39910000562667847, -4.212299823760986, -1.0959999561309814, -0.8823000192642212, -3.488800048828125, -1.3457000255584717, -1.9444999694824219, -2.5769999027252197, -0.6808000206947327, -3.7065999507904053, -1.2064000368118286, -0.18850000202655792, -2.709199905395508, -2.259700059890747, 0.1891999989748001, -3.2019999027252197, -3.1709001064300537, 0.6176000237464905, -2.0555999279022217, -1.8579000234603882, -0.3499999940395355, -4.73769998550415, -1.4150999784469604, -1.7826999425888062, -3.68179988861084, -1.1181999444961548, -0.11860000342130661, -0.3905999958515167, -3.2946999073028564, -1.0810999870300293, -1.3014999628067017, -4.508600234985352, 8.21720027923584, -2.676800012588501, 0.010999999940395355, 7.529399871826172, -3.0120999813079834, -1.1857999563217163, 7.578499794006348, -4.104100227355957, -1.3308000564575195, 6.463600158691406, -2.701200008392334, -1.1426000595092773, 8.291000366210938, -2.2441999912261963, -2.2725000381469727, 7.392099857330322, -1.2211999893188477, -2.6691999435424805, 7.3780999183654785, -1.2109999656677246, 2.6791999340057373, 8.269200325012207, -2.245300054550171, 2.294800043106079, 7.513000011444092, -3.0065999031066895, 1.1995999813079834, 7.550600051879883, -4.098899841308594, 1.3451999425888062, 6.450799942016602, -2.686199903488159, 1.1440000534057617, 8.463000297546387, -2.868499994277954, 3.1840999126434326, 9.225700378417969, -1.8437999486923218, 1.912600040435791, 8.007599830627441, -0.06560000032186508, 3.239500045776367, 8.744799613952637, 0.3517000079154968, 2.5280001163482666, 8.51449966430664, -0.3521000146865845, 4.174900054931641, 6.845600128173828, 0.9027000069618225, 3.4783999919891357, 7.072400093078613, 1.9627000093460083, 2.5580999851226807, 7.084400177001953, 1.948699951171875, -2.565500020980835, 6.847599983215332, 0.8852999806404114, -3.479300022125244, 8.012800216674805, -0.08139999955892563, -3.2502999305725098, 8.76200008392334, 0.3425999879837036, -2.5555999279022217, 8.503499984741211, -0.3781000077724457, -4.191199779510498, 5.8719000816345215, 0.38769999146461487, -3.292099952697754, 6.837100028991699, 1.304800033569336, -4.499199867248535, 5.9207000732421875, 2.7084999084472656, -2.259700059890747, 5.55049991607666, 3.19950008392334, -3.1749000549316406, 5.113699913024902, 2.0515999794006348, -1.8660000562667847, 6.3979997634887695, 3.7079999446868896, -1.20169997215271, 5.755300045013428, 3.283400058746338, -0.00839999970048666, 6.374899864196777, 3.717099905014038, 1.1938999891281128, 5.901800155639648, 2.7086000442504883, 2.2451999187469482, 5.517300128936768, 3.1928000450134277, 3.1582999229431152, 5.1066999435424805, 2.04229998588562, 1.8432999849319458, 6.0218000411987305, 4.740699768066406, 1.4026999473571777, 7.47760009765625, 3.716099977493286, 1.1083999872207642, 6.066699981689453, 4.7378997802734375, -1.4147000312805176, 7.499199867248535, 3.6865999698638916, -1.100600004196167, 5.867700099945068, 0.4043999910354614, 3.305500030517578, 6.847700119018555, 1.327299952507019, 4.496300220489502, 8.505000114440918, -2.8666999340057373, -3.157599925994873, 9.236800193786621, -1.8288999795913696, -1.878499984741211, -1.6165000200271606, 1.219599962234497, 2.680999994277954 ]

[ 3, 28, 1, 3, 7, 1, 5, 19, 1, 5, 16, 1, 6, 38, 1, 6, 22, 1, 7, 9, 1, 7, 8, 1, 7, 10, 1, 10, 12, 1, 10, 88, 1, 10, 11, 1, 13, 14, 1, 13, 88, 1, 13, 16, 1, 13, 15, 1, 16, 17, 1, 16, 18, 1, 19, 22, 1, 19, 21, 1, 19, 20, 1, 22, 24, 1, 22, 23, 1, 26, 33, 1, 26, 27, 1, 27, 31, 1, 27, 32, 1, 27, 28, 1, 28, 29, 1, 28, 30, 1, 33, 35, 1, 33, 36, 1, 33, 34, 1, 36, 45, 1, 36, 44, 1, 36, 37, 1, 37, 39, 1, 38, 39, 1, 38, 42, 1, 38, 43, 1, 39, 40, 1, 39, 41, 1, 46, 47, 1, 46, 54, 1, 47, 50, 1, 47, 48, 1, 47, 49, 1, 50, 86, 1, 50, 51, 1, 50, 87, 1, 51, 66, 1, 52, 53, 1, 52, 59, 1, 53, 54, 1, 53, 58, 1, 53, 57, 1, 54, 56, 1, 54, 55, 1, 59, 60, 1, 59, 62, 1, 59, 61, 1, 62, 63, 1, 62, 84, 1, 62, 85, 1, 63, 77, 1, 64, 65, 1, 64, 71, 1, 65, 70, 1, 65, 69, 1, 65, 66, 1, 66, 68, 1, 66, 67, 1, 71, 72, 1, 71, 73, 1, 71, 74, 1, 74, 82, 1, 74, 83, 1, 74, 75, 1, 75, 76, 1, 76, 81, 1, 76, 80, 1, 76, 77, 1, 77, 79, 1, 77, 78, 1 ]

null

-2,706.56684

kJ/mol

MOPAC_673/PM7_reference

Cu(I)2Br4(2-) (CEYWAE)

673

-2

1

Br[Cu](=[Cu-2](Br)Br)Br

3.1.0

Br[Cu](Br)=[Cu](Br)Br

2024.03.5

[Cu](=[Cu](Br)Br)(Br)Br

20240905

[ "CHARGE=-2", "UHF", "PM7" ]

Cu(I)2Br4(2-) (CEYWAE) H=-127.7 HR=PW91D

[ 1, 2, 3, 4, 5, 6 ]

[ 29, 29, 35, 35, 35, 35 ]

[ "Cu", "Cu", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 3.0517001152038574, 0, 0, 1.5297000408172607, 0, -1.988800048828125, 5.563300132751465, 0.00019999999494757503, -0.046300001442432404, -2.511699914932251, 0.00019999999494757503, -0.048500001430511475, 1.5216000080108643, -0.0003000000142492354, 1.9908000230789185 ]

[ 1, 5, 1, 1, 2, 2, 1, 6, 1, 2, 3, 1, 2, 4, 1 ]

-534.2968

null

PW91D

kJ/mol

null

-602.282616

kJ/mol

MOPAC_674/PM7_reference

Cu(I)2I4(2-) (BIYMIF)

674

-2

1

I[Cu]I.I[Cu-2]I

3.1.0

I[Cu]I.I[Cu]I

2024.03.5

[Cu](I)I.[Cu](I)I

20240905

[ "CHARGE=-2", "UHF", "PM7" ]

Cu(I)2I4(2-) (BIYMIF) H=-89.8 HR=PW91D

[ 1, 2, 3, 4, 5, 6 ]

[ 29, 29, 53, 53, 53, 53 ]

[ "Cu", "Cu", "I", "I", "I", "I" ]

[ 0, 0, 0, 3.2214999198913574, 0, 0, 1.6031999588012695, 0, 2.1108999252319336, 5.851500034332275, -0.00009999999747378752, 0.08810000121593475, 1.618399977684021, -0.00009999999747378752, -2.1110000610351562, -2.630199909210205, 0.00019999999494757503, -0.08720000088214874 ]

[ 1, 6, 1, 1, 3, 1, 2, 5, 1, 2, 4, 1 ]

-375.7232

null

PW91D

kJ/mol

null

-472.281552

kJ/mol

MOPAC_675/PM7_reference

Cu(II)2Cl6(2-) (BPYCCU)

675

-2

3

Cl[Cu](Cl)Cl.Cl[Cu-2](Cl)Cl

3.1.0

Cl[Cu](Cl)Cl.Cl[Cu](Cl)Cl

2024.03.5

Cl[Cu](Cl)Cl.Cl[Cu](Cl)Cl

20240905

[ "UHF", "CHARGE=-2", "RELSCF=50", "TRIPLET", "PM7" ]

Cu(II)2Cl6(2-) (BPYCCU) H=-200.3 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 29, 29, 17, 17, 17, 17, 17, 17 ]

[ "Cu", "Cu", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 3.6765999794006348, 0, 0, -1.1460000276565552, 0, -1.892199993133545, 1.8502000570297241, -1.513800024986267, -0.0071000000461936, 1.8313000202178955, 1.516800045967102, 0.03480000048875809, 4.9303998947143555, -0.019099999219179153, 1.8293999433517456, 4.868599891662598, 0.026399999856948853, -1.8690999746322632, -1.2108999490737915, -0.051899999380111694, 1.8514000177383423 ]

[ 1, 3, 1, 1, 5, 1, 1, 8, 1, 2, 7, 1, 2, 4, 1, 2, 6, 1 ]

-838.0552

null

PW91D

kJ/mol

null

-902.21684

kJ/mol

MOPAC_676/PM7_reference

Cu(II)2N2Br4 (BPYRCU)

676

0

3

Br[Cu](N1[CH]C=CC=C1)Br.Br[Cu](N1[CH]C=CC=C1)Br

3.1.0

Br[Cu](Br)N1C=CC=C[CH-]1.Br[Cu](Br)N1C=CC=C[CH-]1

2024.03.5

C1=C[CH]N(C=C1)[Cu](Br)Br.C1=C[CH]N(C=C1)[Cu](Br)Br

20240905

[ "UHF", "TRIPLET", "PULAY", "PM7" ]

Cu(II)2N2Br4 (BPYRCU) H=-3.2 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 ]

[ 29, 29, 35, 7, 35, 6, 6, 6, 6, 35, 35, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]

[ "Cu", "Cu", "Br", "N", "Br", "C", "C", "C", "C", "Br", "Br", "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C" ]

[ 0, 0, 0, 3.4377999305725098, 0, 0, 1.7892999649047852, 1.9663000106811523, 0, -0.2621999979019165, -1.4872000217437744, -1.1186000108718872, 1.6958999633789062, -1.5175000429153442, 1.1571999788284302, 0.03280000016093254, -2.7428998947143555, -3.155100107192993, -0.5527999997138977, -3.861799955368042, -2.572999954223633, -1.0146000385284424, -3.774199962615967, -1.2599999904632568, -0.8550999760627747, -2.5741000175476074, -0.5666999816894531, 2.952199935913086, -2.3434998989105225, -1.0729000568389893, -0.0771000012755394, 1.7549999952316284, -1.920300006866455, 3.8440001010894775, 0.5945000052452087, -1.718400001525879, 5.025199890136719, 1.2253999710083008, -1.9104000329971313, 5.389400005340576, 1.7660000324249268, -3.1449999809265137, 4.500899791717529, 1.6627999544143677, -4.214900016784668, 3.2857000827789307, 1.0135999917984009, -4.02239990234375, 2.995800018310547, 0.4884999990463257, -2.7602999210357666, 0.621999979019165, -0.6815000176429749, -2.84089994430542, 0.4018999934196472, -2.7701001167297363, -4.177800178527832, -0.6486999988555908, -4.792500019073486, -3.131999969482422, -1.480299949645996, -4.630099773406982, -0.7771999835968018, -1.2067999839782715, -2.4758999347686768, 0.46959999203681946, 5.694300174713135, 1.2954000234603882, -1.0427000522613525, 6.348999977111816, 2.262399911880493, -3.266900062561035, 4.756100177764893, 2.087599992752075, -5.185999870300293, 2.563800096511841, 0.9207000136375427, -4.830900192260742, 2.0471999645233154, -0.03669999912381172, -2.576200008392334, 0.15940000116825104, -1.5752999782562256, -2.3959999084472656 ]

[ 1, 11, 1, 1, 4, 1, 1, 5, 1, 2, 12, 1, 2, 10, 1, 2, 3, 1, 4, 28, 1, 4, 9, 1, 6, 19, 1, 6, 7, 1, 6, 28, 2, 7, 20, 1, 7, 8, 2, 8, 21, 1, 8, 9, 1, 9, 22, 1, 12, 17, 1, 12, 13, 1, 13, 14, 1, 13, 23, 1, 14, 15, 2, 14, 24, 1, 15, 25, 1, 15, 16, 1, 16, 26, 1, 16, 17, 2, 17, 27, 1, 18, 28, 1 ]

-13.3888

null

PW91D

kJ/mol

null

-15.003824

kJ/mol

MOPAC_677/PM7_reference

Cu(II)2N2O2Cl2S2 (BICTAI)

677

0

1

Cl[Cu]12OCC[S]1CC[N]2(C)C.Cl[Cu]12OCC[S]1CC[N]2(C)C

3.1.0

C[N+]1(C)CC[S+]2CCO[Cu]21Cl.C[N+]1(C)CC[S+]2CCO[Cu]21Cl

2024.03.5

C[N]1(C)CC[S]2CCO[Cu]12Cl.C[N]1(C)CC[S]2CCO[Cu]12Cl

20240905

[ "UHF", "XYZ", "OPT", "PULAY", "PM7" ]

Cu(II)2N2O2Cl2S2 (BICTAI) H=-133.8 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 ]

[ 29, 17, 16, 8, 7, 6, 6, 6, 6, 6, 6, 8, 29, 6, 17, 16, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Cu", "Cl", "S", "O", "N", "C", "C", "C", "C", "C", "C", "O", "Cu", "C", "Cl", "S", "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.0035000001080334187, -0.07100000232458115, -0.09679999947547913, 2.2629001140594482, -0.38440001010894775, 0.09969999641180038, -0.2603999972343445, 2.6191999912261963, -0.13009999692440033, -1.3875999450683594, 0.051500000059604645, 0.9883999824523926, -0.5278000235557556, 0.17000000178813934, -2.100100040435791, -2.378000020980835, 0.9603000283241272, 0.678600013256073, -1.8444000482559204, 2.402100086212158, 0.7357000112533569, -0.641700029373169, 2.678999900817871, -1.9101999998092651, -1.2800999879837036, 1.4072999954223633, -2.4684998989105225, 0.7455999851226807, 0.07959999889135361, -2.859100103378296, -1.38100004196167, -1.010699987411499, -2.4123001098632812, -0.6909999847412109, -1.9837000370025635, -0.018799999728798866, -2.088399887084961, -1.8575999736785889, 1.05649995803833, 0.30329999327659607, -2.885499954223633, 0.2971000075340271, -4.3404998779296875, -1.5255999565124512, 0.816100001335144, -1.8098000288009644, -4.554599761962891, 1.1025999784469604, -1.562600016593933, -2.0964999198913574, 3.0624001026153564, -0.21930000185966492, -4.331999778747559, 0.24979999661445618, -1.4352999925613403, -4.605599880218506, 2.8847999572753906, -0.801800012588501, -3.3278000354766846, 3.4340999126434326, -2.842900037765503, -2.018399953842163, 3.810499906539917, -0.7217000126838684, -0.9092000126838684, 3.384000062942505, 1.426200032234192, 0.8988999724388123, -2.5655999183654785, 0.6251000165939331, 0.1120000034570694, -3.950200080871582, 1.26419997215271, -0.8677999973297119, -2.608799934387207, -2.2788000106811523, -1.0053000450134277, -1.7640000581741333, -1.7134000062942505, -1.0662000179290771, -3.4558000564575195, -0.8237000107765198, -1.9438999891281128, -2.1842000484466553, -3.3705999851226807, -1.0779999494552612, 3.5527000427246094, -3.511699914932251, -2.846299886703491, 3.515399932861328, -2.73009991645813, -2.044800043106079, 4.902100086212158, -1.2926000356674194, 0.019999999552965164, 3.177799940109253, 0.1670999974012375, -0.8928999900817871, 2.7235000133514404, -0.37560001015663147, -0.866599977016449, 4.423600196838379, -3.177500009536743, 0.8363999724388123, 1.4421000480651855, -2.8025999069213867, 0.7081999778747559, -0.3140000104904175, -1.6360000371932983, 2.677500009536743, 1.791100025177002, -2.6103999614715576, 3.1096999645233154, 0.38119998574256897, -1.2898999452590942, 3.547100067138672, -2.137700080871582, 0.3244999945163727, 2.8951001167297363, -2.413599967956543, -1.378100037574768, 1.5056999921798706, -3.5743000507354736, -2.328200101852417, 1.309399962425232, -2.092099905014038, 0.7261999845504761, -2.623800039291382, 1.288100004196167, 1.1018999814987183, -2.7611000537872314, -0.4677000045776367, 0.5494999885559082, -5.028900146484375, 0.6208000183105469, -0.4129999876022339, -4.620999813079834, -0.8044999837875366, -2.401599884033203, -4.822400093078613, 3.387399911880493, -0.7850000262260437, -5.470399856567383, 3.119499921798706, 0.243599995970726, -3.2248001098632812, 3.0510001182556152, -0.697700023651123, -3.419100046157837, 4.539700031280518 ]

[ 1, 5, 1, 1, 3, 1, 1, 2, 1, 1, 4, 1, 3, 8, 1, 3, 7, 1, 4, 6, 1, 5, 10, 1, 5, 9, 1, 5, 11, 1, 6, 36, 1, 6, 7, 1, 6, 35, 1, 7, 38, 1, 7, 37, 1, 8, 9, 1, 8, 40, 1, 8, 39, 1, 9, 41, 1, 9, 42, 1, 10, 24, 1, 10, 25, 1, 10, 23, 1, 11, 27, 1, 11, 28, 1, 11, 26, 1, 12, 14, 1, 12, 13, 1, 13, 15, 1, 13, 16, 1, 13, 17, 1, 14, 44, 1, 14, 18, 1, 14, 43, 1, 16, 18, 1, 16, 19, 1, 17, 22, 1, 17, 20, 1, 17, 21, 1, 18, 46, 1, 18, 45, 1, 19, 48, 1, 19, 47, 1, 19, 20, 1, 20, 49, 1, 20, 50, 1, 21, 30, 1, 21, 29, 1, 21, 31, 1, 22, 33, 1, 22, 32, 1, 22, 34, 1 ]

-559.8192

null

PW91D

kJ/mol

null

-734.174848

kJ/mol

MOPAC_678/PM7_reference

Cu(II)2O10 (ACURCU02)

678

0

1

C[C]1O[Cu](O[C](O[Cu](O1)(OC(=[NH2])N)OC(=O)C)C)(OC(=[NH2])N)OC(=O)C

3.1.0

CC(=O)O[Cu]1(OC(N)=[NH2+])O[C-](C)O[Cu](OC(N)=[NH2+])(OC(C)=O)O[C-](C)O1

2024.03.5

CC(=O)O[Cu]1(O[C](C)O[Cu](OC(=O)C)(O[C](C)O1)OC(=[NH2])N)OC(=[NH2])N

20240905

[ "RELSCF=10", "GNORM=5", "PULAY", "XYZ", "PM7" ]

Cu(II)2O10 (ACURCU02) H=-503.9 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 ]

[ 29, 29, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Cu", "Cu", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.03830000013113022, 0.5432000160217285, -0.35740000009536743, 2.555000066757202, -0.6243000030517578, 0.19470000267028809, -2.223599910736084, 0.9308000206947327, -0.04580000042915344, 4.826399803161621, -0.9607999920845032, 0.24879999458789825, 0.2184000015258789, 1.0118999481201172, 1.595900058746338, 2.094099998474121, -0.10530000180006027, 2.048099994659424, 0.6273999810218811, 0.07569999992847443, -2.2297000885009766, 2.4679999351501465, -1.0465999841690063, -1.659600019454956, 1.8495999574661255, 1.1437000036239624, -0.22360000014305115, 3.3101000785827637, 2.2474000453948975, -1.460800051689148, -1.0498000383377075, -1.7111999988555908, 1.4436999559402466, 0.6051999926567078, -1.1253999471664429, 0.10019999742507935, -4.093400001525879, -0.06719999760389328, 0.7257000207901001, -2.3524999618530273, 0.5177000164985657, 2.226799964904785, 7.0269999504089355, -0.5633000135421753, -0.15850000083446503, 5.344600200653076, 0.6090999841690063, -1.3344999551773071, -2.830399990081787, 0.44510000944137573, 0.9207000136375427, 5.6757001876831055, -0.3240000009536743, -0.38690000772476196, 1.2035000324249268, 0.7361999750137329, 2.3266000747680664, 1.2598999738693237, 1.423699975013733, 3.659600019454956, 1.5024000406265259, -0.796500027179718, -2.4347000122070312, 1.4335999488830566, -1.5855000019073486, -3.708899974822998, 2.1881000995635986, 2.1194000244140625, -1.0016000270843506, 1.1265000104904175, 3.1559998989105225, -1.2533999681472778, 0.0729999989271164, -1.8901000022888184, 1.0164999961853027, 0.9751999974250793, -3.0125999450683594, 1.4386999607086182, -4.496699810028076, -0.03530000150203705, -0.18870000541210175, -4.660299777984619, -0.39629998803138733, 1.4728000164031982, -1.3802000284194946, 0.853600025177002, 2.2843000888824463, -2.4951000213623047, -0.28349998593330383, 2.824199914932251, 7.720200061798096, -0.25440001487731934, -0.8057000041007996, 7.272600173950195, -1.357300043106079, 0.4023999869823456, 5.9766998291015625, 1.3284000158309937, -1.6196000576019287, 4.350900173187256, 0.8752999901771545, -1.4400999546051025, 2.2532999515533447, 1.858299970626831, 3.8331000804901123, 1.0680999755859375, 0.7157999873161316, 4.474100112915039, 0.516700029373169, 2.2304999828338623, 3.723900079727173, 2.4354000091552734, -1.813599944114685, -4.093999862670898, 0.9232000112533569, -2.541100025177002, -3.5292999744415283, 0.8723999857902527, -1.0465999841690063, -4.482800006866455, 0.925000011920929, 3.2253000736236572, -2.3348000049591064, 0.17900000512599945, 3.0174999237060547, -0.7257000207901001, 1.5037000179290771, 4.141499996185303, -0.9383000135421753, 1.5923999547958374, -3.3828001022338867, 0.6080999970436096, 0.3912000060081482, -3.863300085067749, 1.8148000240325928, 1.6361000537872314, -2.6893999576568604, 2.2588000297546387 ]

[ 1, 7, 1, 1, 3, 1, 1, 12, 1, 1, 5, 1, 2, 8, 1, 2, 9, 1, 2, 4, 1, 2, 6, 1, 3, 17, 1, 4, 18, 1, 5, 19, 1, 6, 19, 1, 7, 21, 1, 8, 21, 1, 9, 23, 1, 10, 23, 2, 11, 25, 2, 12, 25, 1, 13, 27, 1, 13, 17, 2, 13, 28, 1, 14, 17, 1, 14, 29, 1, 14, 30, 1, 15, 31, 1, 15, 18, 1, 15, 32, 1, 16, 33, 1, 16, 34, 1, 16, 18, 2, 19, 20, 1, 20, 37, 1, 20, 35, 1, 20, 36, 1, 21, 22, 1, 22, 40, 1, 22, 38, 1, 22, 39, 1, 23, 24, 1, 24, 41, 1, 24, 43, 1, 24, 42, 1, 25, 26, 1, 26, 44, 1, 26, 45, 1, 26, 46, 1 ]

-2,108.3176

null

PW91D

kJ/mol

null

-1,800.140896

kJ/mol

MOPAC_679/PM7_reference

Cu(II)4Br10(2-) (CIVNAW10)

679

-2

5

Br[Cu-2]([Cu][Cu](Br)(Br)Br)(Br)(Br)Br.Br[Cu](Br)Br

3.1.0

Br[Cu](Br)(Br)[Cu][Cu](Br)(Br)(Br)Br.Br[Cu](Br)Br

2024.03.5

[Cu]([Cu](Br)(Br)Br)[Cu](Br)(Br)(Br)Br.[Cu](Br)(Br)Br

20240905

[ "CHARGE=-2", "UHF", "QUINTET", "RELSCF=100", "PM7" ]

Cu(II)4Br10(2-) (CIVNAW10) H=-248.8 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 29, 29, 29, 29, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]

[ "Cu", "Cu", "Cu", "Cu", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 3.0099000930786133, 0, 0, 5.930600166320801, 0.021700000390410423, 0, 10.210000038146973, 0.2363000065088272, -0.38850000500679016, -0.18870000541210175, -2.5439999103546143, -0.41019999980926514, -0.08760000020265579, 2.4893999099731445, -0.620199978351593, 1.4436999559402466, -0.907800018787384, -1.8425999879837036, 1.4634000062942505, 1.5154999494552612, 1.3858000040054321, 4.510700225830078, 1.0843000411987305, -1.6830999851226807, 4.511899948120117, -1.0108000040054321, 1.76419997215271, 9.234299659729004, 2.2667999267578125, -1.4743000268936157, 8.091699600219727, 1.228600025177002, 0.7657999992370605, 12.13539981842041, 0.8913999795913696, 1.144700050354004, 12.613200187683105, -0.31619998812675476, -1.229699969291687 ]

[ 1, 7, 1, 1, 6, 1, 1, 5, 1, 1, 2, 1, 1, 8, 1, 2, 3, 1, 3, 9, 1, 3, 12, 1, 3, 10, 1, 4, 11, 1, 4, 14, 1, 4, 13, 1 ]

-1,040.9792

null

PW91D

kJ/mol

null

-750.37948

kJ/mol

MOPAC_680/PM7_reference

Cu(II)Br4(2-) (AHUVUU)

680

-2

2

[Br-2][Cu](Br)(Br)Br

3.1.0

Br[Cu](Br)(Br)Br

2024.03.5

[Cu](Br)(Br)(Br)Br

20240905

[ "UHF", "CHARGE=-2", "PM7" ]

Cu(II)Br4(2-) (AHUVUU) H=-101.8 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 35, 29, 35, 35, 35 ]

[ "Br", "Cu", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.509200096130371, 0, 0, 3.344399929046631, 0, 2.3598999977111816, 3.316699981689453, 2.0617001056671143, -1.1812000274658203, 3.325700044631958, -2.0462000370025635, -1.1898000240325928 ]

[ 1, 2, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]

-425.9312

null

PW91D

kJ/mol

null

-548.304832

kJ/mol

MOPAC_681/PM7_reference

Cu(II)Cl2O2N2 (AQCYCU)

681

0

2

Cl[Cu]([N][C][N]C(=[NH2])N)[N][C][N]C(=[NH2])N.O.O.[Cl]

3.1.0

NC(=[NH2+])[N-][C-2][N-][Cu](Cl)[N-][C-2][N-]C(N)=[NH2+].O.O.[Cl-]

2024.03.5

[C]([N]C(=[NH2])N)[N][Cu]([N][C][N]C(=[NH2])N)Cl.O.O.[Cl]

20240905

[ "UHF", "PM7" ]

Cu(II)Cl2O2N2 (AQCYCU) H=-65.4 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 ]

[ 17, 29, 7, 8, 1, 1, 1, 1, 7, 7, 7, 17, 7, 8, 6, 7, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

[ "Cl", "Cu", "N", "O", "H", "H", "H", "H", "N", "N", "N", "Cl", "N", "O", "C", "N", "C", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C" ]

[ 0, 0, 0, 3.5731000900268555, 0, 0, 2.6171000003814697, 0, 1.6841000318527222, 2.3752999305725098, -1.9479999542236328, -0.04089999943971634, -2.1431000232696533, -0.868399977684021, 2.9042000770568848, -0.9121000170707703, -0.5396000146865845, 1.7152999639511108, -0.3885999917984009, -1.6477999687194824, 5.501500129699707, -0.6001999974250793, -0.00839999970048666, 5.564199924468994, 0.9643999934196472, -0.07519999891519547, 3.509999990463257, -1.1690000295639038, -0.7889999747276306, 2.677799940109253, -0.7545999884605408, -0.8416000008583069, 5.011600017547607, 4.46120023727417, -0.9962000250816345, -1.8177000284194946, 2.5855000019073486, 1.4010000228881836, -0.7784000039100647, 5.893599987030029, -0.28439998626708984, 0.5656999945640564, 1.6104999780654907, 1.9348000288009644, -1.1476000547409058, 0.650600016117096, 2.7411000728607178, -1.548799991607666, -0.5196999907493591, 2.313999891281128, -2.05430006980896, -0.7516999840736389, 1.0733000040054321, -2.631500005722046, -1.5224000215530396, 3.251699924468994, -2.111999988555908, -1.6955000162124634, 0.722100019454956, -2.6730000972747803, -0.08269999921321869, 0.3382999897003174, -2.3857998847961426, -2.322700023651123, 3.1210999488830566, -2.696500062942505, -1.323699951171875, 4.1915998458862305, -1.8047000169754028, 1.419800043106079, -1.7724000215530396, 0.01600000075995922, 2.5174999237060547, -2.4030001163482666, -0.8828999996185303, 6.064899921417236, -1.2353999614715576, 0.6139000058174133, 6.368199825286865, -0.016899999231100082, -0.24089999496936798, 1.7400000095367432, -0.11550000309944153, 2.4616000652313232, -0.2402999997138977, -0.7563999891281128, 3.6875 ]

[ 2, 12, 1, 2, 13, 1, 2, 3, 1, 3, 28, 1, 4, 25, 1, 4, 24, 1, 5, 10, 1, 6, 10, 1, 7, 11, 1, 8, 11, 1, 9, 28, 1, 9, 29, 1, 10, 29, 2, 11, 29, 1, 13, 15, 1, 14, 27, 1, 14, 26, 1, 15, 16, 1, 16, 17, 1, 17, 18, 2, 17, 19, 1, 18, 20, 1, 18, 21, 1, 19, 22, 1, 19, 23, 1 ]

-273.6336

null

PW91D

kJ/mol

null

-344.28044

kJ/mol

MOPAC_682/PM7_reference

Cu(II)Cl2S2 (BOSMIF)

682

0

2

CCSCCS([Cu]Cl)(CC)Cl

3.1.0

CCSCC[S+2](Cl)(CC)[Cu]Cl

2024.03.5

CCSCCS(CC)(Cl)[Cu]Cl

20240905

[ "UHF", "XYZ", "PM7" ]

Cu(II)Cl2S2 (BOSMIF) H=-68.4 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 ]

[ 29, 17, 17, 16, 16, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Cu", "Cl", "Cl", "S", "S", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.12880000472068787, 0.45339998602867126, -0.6003000140190125, 3.3166000843048096, -0.4440000057220459, 0.2053000032901764, -1.4922000169754028, -0.9535999894142151, -1.2297999858856201, 1.5649000406265259, -0.9065999984741211, -0.7321000099182129, 0.10920000076293945, -1.5535999536514282, 2.270900011062622, 1.146399974822998, -1.968000054359436, -3.2472000122070312, 2.148900032043457, -1.1548999547958374, -2.4482998847961426, 1.239300012588501, -2.5713000297546387, -0.09120000153779984, 1.2740999460220337, -2.6816000938415527, 1.419800043106079, -1.5228999853134155, -2.273200035095215, 1.8600000143051147, -1.8835999965667725, -3.440999984741211, 2.7569000720977783, 1.0714000463485718, -3.0102999210357666, -2.9161999225616455, 1.4208999872207642, -1.9916000366210938, -4.310800075531006, 0.1200999990105629, -1.5520999431610107, -3.2090001106262207, 3.140399932861328, -1.6438000202178955, -2.4537999629974365, 2.292099952697754, -0.1550000011920929, -2.904400110244751, 1.9509999752044678, -3.2932000160217285, -0.5376999974250793, 0.23070000112056732, -2.854300022125244, -0.49129998683929443, 1.0492000579833984, -3.725600004196167, 1.7204999923706055, 2.2790000438690186, -2.473900079727173, 1.8384000062942505, -1.562600016593933, -2.565200090408325, 0.7888000011444092, -2.2604000568389893, -1.4491000175476074, 1.9470000267028809, -1.181399941444397, -4.277699947357178, 2.6605000495910645, -2.879300117492676, -3.8327999114990234, 2.5018999576568604, -1.9155999422073364, -3.1598000526428223, 3.818000078201294 ]

[ 1, 3, 1, 1, 4, 1, 4, 7, 1, 4, 8, 1, 4, 2, 1, 5, 9, 1, 5, 10, 1, 6, 13, 1, 6, 14, 1, 6, 12, 1, 6, 7, 1, 7, 16, 1, 7, 15, 1, 8, 17, 1, 8, 18, 1, 8, 9, 1, 9, 19, 1, 9, 20, 1, 10, 21, 1, 10, 22, 1, 10, 11, 1, 11, 24, 1, 11, 23, 1, 11, 25, 1 ]

-286.1856

null

PW91D

kJ/mol

null

-352.736304

kJ/mol

MOPAC_683/PM7_reference

Cu(II)Cl4(2-) (AGAWIO)

683

-2

2

Cl[Cu-2](Cl)(Cl)Cl

3.1.0

Cl[Cu](Cl)(Cl)Cl

2024.03.5

Cl[Cu](Cl)(Cl)Cl

20240905

[ "UHF", "CHARGE=-2", "PM7" ]

Cu(II)Cl4(2-) (AGAWIO) H=-124.4 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 29, 17, 17, 17, 17 ]

[ "Cu", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.2909998893737793, 0, 0, -0.7897999882698059, 0, -2.1524999141693115, -0.7534999847412109, -1.875499963760376, 1.0853999853134155, -0.724399983882904, 1.8847999572753906, 1.085800051689148 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 5, 1 ]

-520.4896

null

PW91D

kJ/mol

null

-628.662736

kJ/mol

MOPAC_684/PM7_reference

Cu(II)N2Br2 (BAEPYC)

684

0

2

Br[Cu]1(Br)[NH2]CCC2=CC=C[CH]N12

3.1.0

Br[Cu]1(Br)[NH2+]CCC2=CC=C[CH-]N21

2024.03.5

C1C[NH2][Cu](N2[CH]C=CC=C12)(Br)Br

20240905

[ "UHF", "RELSCF=50", "PM7" ]

Cu(II)N2Br2 (BAEPYC) H=-6.6 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 35, 35, 29, 7, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

[ "Br", "Br", "Cu", "N", "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C" ]

[ 0, 0, 0, 2.6833999156951904, 0, 0, 1.1698999404907227, 0, 2.359999895095825, 2.968100070953369, 0.20360000431537628, 2.889699935913086, 1.0722999572753906, -1.979200005531311, 2.143899917602539, 5.736199855804443, 0.7542999982833862, 3.357800006866455, 4.817299842834473, 1.787600040435791, 3.3166000843048096, 3.397599935531616, 1.4572999477386475, 3.0445001125335693, 3.4681999683380127, -2.2279999256134033, 2.7360999584198, 2.0248000621795654, -2.5827999114990234, 3.1212000846862793, 5.980000019073486, -1.3911000490188599, 3.1849000453948975, 6.795499801635742, 0.9641000032424927, 3.5204999446868896, 5.08459997177124, 2.824700117111206, 3.4500999450683594, 2.6842000484466553, 2.2753000259399414, 2.9268999099731445, 3.643899917602539, -2.4579999446868896, 1.6503000259399414, 4.161900043487549, -2.9079999923706055, 3.278599977493286, 1.784000039100647, -2.191699981689453, 4.135200023651123, 1.919700026512146, -3.687299966812134, 3.175100088119507, 0.13359999656677246, -2.343899965286255, 2.289299964904785, 1.3396999835968018, -2.231600046157837, 1.1864999532699585, 3.8526999950408936, -0.8145999908447266, 2.964900016784668, 5.304200172424316, -0.5498999953269958, 3.186000108718872 ]

[ 1, 3, 1, 2, 3, 1, 3, 5, 1, 3, 4, 1, 4, 21, 1, 4, 8, 1, 5, 20, 1, 5, 19, 1, 5, 10, 1, 6, 22, 1, 6, 7, 2, 6, 12, 1, 7, 8, 1, 7, 13, 1, 8, 14, 1, 9, 15, 1, 9, 21, 1, 9, 10, 1, 9, 16, 1, 10, 18, 1, 10, 17, 1, 11, 22, 1, 21, 22, 2 ]

-27.6144

null

PW91D

kJ/mol

null

180.029152

kJ/mol

MOPAC_685/PM7_reference

Cu(II)N2Br2 (BTMECU)

685

0

2

C[N]1(C)CC[N]([Cu]1(Br)Br)(C)C

3.1.0

C[N+]1(C)CC[N+](C)(C)[Cu]1(Br)Br

2024.03.5

C[N]1(C)CC[N](C)(C)[Cu]1(Br)Br

20240905

[ "UHF", "RELSCF=50", "PM7" ]

Cu(II)N2Br2 (BTMECU) H=-38.9 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]

[ 35, 29, 35, 7, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

[ "Br", "Cu", "Br", "N", "N", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C" ]

[ 0, 0, 0, 2.698499917984009, 0, 0, 1.4194999933242798, 0, 2.2955000400543213, 3.039599895477295, -1.9287999868392944, -0.361299991607666, 4.64139986038208, 0.20069999992847443, 0.4499000012874603, 2.874300003051758, -2.1187000274658203, -1.8269000053405762, 2.124799966812134, -2.852799892425537, 0.35749998688697815, 5.167500019073486, 1.4674999713897705, -0.11860000342130661, 4.858799934387207, 0.18649999797344208, 1.9182000160217285, 4.464000225067139, -2.4967000484466553, 1.127500057220459, 4.879899978637695, -3.0899999141693115, -0.49079999327659607, 6.339799880981445, -1.1410000324249268, 0.1987999975681305, 5.424600124359131, -0.7796000242233276, -1.278499960899353, 3.5617001056671143, -1.458299994468689, -2.3773999214172363, 3.0485999584198, -3.1493000984191895, -2.167799949645996, 1.8386000394821167, -1.84660005569458, -2.109800100326538, 2.186199903488159, -2.6758999824523926, 1.4464000463485718, 2.3285999298095703, -3.9147000312805176, 0.1671999990940094, 1.0769000053405762, -2.6507999897003174, 0.06520000100135803, 6.246099948883057, 1.6145999431610107, 0.0357000008225441, 4.969900131225586, 1.50600004196167, -1.2027000188827515, 4.642499923706055, 2.321199893951416, 0.3492000102996826, 5.915299892425537, 0.2378000020980835, 2.214099884033203, 4.424200057983398, -0.7301999926567078, 2.35509991645813, 4.332200050354004, 1.0434000492095947, 2.378700017929077, 4.446400165557861, -2.224900007247925, 0.0478999987244606, 5.316199779510498, -0.9681000113487244, -0.18850000202655792 ]

[ 1, 2, 1, 2, 4, 1, 2, 5, 1, 2, 3, 1, 4, 6, 1, 4, 26, 1, 4, 7, 1, 5, 27, 1, 5, 8, 1, 5, 9, 1, 6, 14, 1, 6, 15, 1, 6, 16, 1, 7, 19, 1, 7, 18, 1, 7, 17, 1, 8, 21, 1, 8, 20, 1, 8, 22, 1, 9, 23, 1, 9, 24, 1, 9, 25, 1, 10, 26, 1, 11, 26, 1, 12, 27, 1, 13, 27, 1, 26, 27, 1 ]

-162.7576

null

PW91D

kJ/mol

null

-145.670144

kJ/mol

MOPAC_686/PM7_reference

Cu(II)N2Cl2 (AEPYCC10)

686

0

2

Cl[Cu]1(Cl)[NH2]CCC2=CC=C[CH]N12

3.1.0

Cl[Cu]1(Cl)[NH2+]CCC2=CC=C[CH-]N21

2024.03.5

C1C[NH2][Cu](N2[CH]C=CC=C12)(Cl)Cl

20240905

[ "UHF", "PULAY", "XYZ", "PM7" ]

Cu(II)N2Cl2 (AEPYCC10) H=-23.4 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 17, 29, 17, 7, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

[ "Cl", "Cu", "Cl", "N", "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C" ]

[ 0.010499999858438969, -0.3889999985694885, -0.1808999925851822, 2.1754000186920166, 0.07999999821186066, -0.024800000712275505, 4.2804999351501465, 0.7275999784469604, 0.21539999544620514, 2.4677000045776367, -1.6180000305175781, 0.8097000122070312, 2.4493000507354736, -0.24089999496936798, -2.009000062942505, 2.823899984359741, -4.130799770355225, 1.9565999507904053, 2.0780999660491943, -3.155400037765503, 2.6173999309539795, 1.9187999963760376, -1.9092999696731567, 2.0116000175476074, 3.7018001079559326, -2.2265000343322754, -1.205299973487854, 2.591200113296509, -1.7267999649047852, -2.142699956893921, 3.9493000507354736, -4.5945000648498535, 0.17509999871253967, 2.971100091934204, -5.1128997802734375, 2.4098000526428223, 1.6200000047683716, -3.3612000942230225, 3.583199977874756, 1.3212000131607056, -1.1139999628067017, 2.4855000972747803, 4.5258002281188965, -1.468000054359436, -1.107300043106079, 4.211900234222412, -3.0999999046325684, -1.6617000102996826, 1.6067999601364136, -2.1963999271392822, -1.8895000219345093, 2.811800003051758, -2.025399923324585, -3.188699960708618, 1.6606999635696411, 0.0754999965429306, -2.585599899291992, 3.2916998863220215, 0.22190000116825104, -2.373300075531006, 3.170099973678589, -2.5755999088287354, 0.15240000188350677, 3.373699903488159, -3.8427999019622803, 0.7103999853134155 ]

[ 1, 2, 1, 2, 5, 1, 2, 3, 1, 2, 4, 1, 4, 21, 1, 4, 8, 1, 5, 19, 1, 5, 20, 1, 5, 10, 1, 6, 22, 1, 6, 12, 1, 6, 7, 2, 7, 8, 1, 7, 13, 1, 8, 14, 1, 9, 10, 1, 9, 16, 1, 9, 15, 1, 9, 21, 1, 10, 18, 1, 10, 17, 1, 11, 22, 1, 21, 22, 2 ]

-97.9056

null

PW91D

kJ/mol

null

-229.30412

kJ/mol

MOPAC_687/PM7_reference

Cu(II)N3Br2 (BAZNCU)

687

0

2

C1C[NH]2[Cu]3[NH]1CC[NH]3CC2.BrBr

3.1.0

BrBr.C1C[NH+]2CC[NH+]3CC[NH+]1[Cu]23

2024.03.5

C1C[NH]2CC[NH]3CC[NH]1[Cu]23.BrBr

20240905

[ "UHF", "PULAY", "PM7" ]

Cu(II)N3Br2 (BAZNCU) H=-23.9 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]

[ 35, 29, 35, 7, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Br", "Cu", "Br", "N", "N", "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.8364999294281006, 0, 0, 1.2520999908447266, 0, 2.3738999366760254, 4.543000221252441, -0.03720000013709068, -1.3100999593734741, 4.0594000816345215, -0.9775999784469604, 1.3092000484466553, 2.4256999492645264, -1.8330999612808228, -0.7753000259399414, 5.674900054931641, -0.6646000146865845, -0.5799000263214111, 5.427199840545654, -0.5220999717712402, 0.9459999799728394, 3.8819000720977783, -2.449199914932251, 1.1608999967575073, 2.560800075531006, -2.732599973678589, 0.4004000127315521, 3.3773000240325928, -2.1796000003814697, -1.8660999536514282, 4.0167999267578125, -0.8783000111579895, -2.4159998893737793, 4.817399978637695, 0.8792999982833862, -1.6657999753952026, 3.848299980163574, -0.7013000249862671, 2.2785000801086426, 1.4593000411987305, -1.873900055885315, -1.131500005722046, 5.785699844360352, -1.7351000308990479, -0.845300018787384, 6.644199848175049, -0.19089999794960022, -0.8364999890327454, 5.504899978637695, 0.5516999959945679, 1.2376999855041504, 6.224999904632568, -1.0613000392913818, 1.4947999715805054, 3.836400032043457, -2.948499917984009, 2.1522998809814453, 4.734000205993652, -2.9089999198913574, 0.6248000264167786, 1.6881999969482422, -2.5343000888824463, 1.0744999647140503, 2.5107998847961426, -3.8064000606536865, 0.13449999690055847, 2.8673999309539795, -2.709700107574463, -2.6974000930786133, 4.168099880218506, -2.868499994277954, -1.5083999633789062, 3.2372000217437744, -0.2759000062942505, -2.9419000148773193, 4.785099983215332, -1.1385999917984009, -3.1705000400543213 ]

[ 1, 3, 1, 2, 4, 1, 2, 6, 1, 2, 5, 1, 4, 12, 1, 4, 13, 1, 4, 7, 1, 5, 8, 1, 5, 9, 1, 5, 14, 1, 6, 11, 1, 6, 15, 1, 6, 10, 1, 7, 16, 1, 7, 17, 1, 7, 8, 1, 8, 18, 1, 8, 19, 1, 9, 10, 1, 9, 21, 1, 9, 20, 1, 10, 23, 1, 10, 22, 1, 11, 24, 1, 11, 12, 1, 11, 25, 1, 12, 27, 1, 12, 26, 1 ]

-99.9976

null

PW91D

kJ/mol

null

-81.675864

kJ/mol

MOPAC_688/PM7_reference

Cu(II)N3Cl2 (CLAZCU)

688

0

2

Cl[Cu]12(Cl)[NH]3CC[NH]2CC[NH]1CC3

3.1.0

Cl[Cu]12(Cl)[NH+]3CC[NH+]1CC[NH+]2CC3

2024.03.5

C1C[NH]2CC[NH]3CC[NH]1[Cu]23(Cl)Cl

20240905

[ "UHF", "RELSCF=50", "PM7" ]

Cu(II)N3Cl2 (CLAZCU) H=-39.7 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]

[ 29, 17, 17, 7, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Cu", "Cl", "Cl", "N", "N", "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.3459999561309814, 0, 0, -1.079699993133545, 0, -2.0378000736236572, -0.3228999972343445, 1.9458999633789062, 0.44690001010894775, 0.4250999987125397, -0.24799999594688416, 2.0285000801086426, -1.986199975013733, -0.298799991607666, 0.7010999917984009, -1.7389999628067017, 2.1916000843048096, 0.8518999814987183, -2.6345999240875244, 1.0118000507354736, 0.40880000591278076, -2.0271999835968018, -0.6402999758720398, 2.1491000652313232, -0.6261000037193298, -1.1403000354766846, 2.578000068664551, 0.44760000705718994, 1.1021000146865845, 2.666100025177002, 0.6276000142097473, 2.1833999156951904, 1.5707999467849731, -0.08169999718666077, 2.561300039291382, -0.351500004529953, 1.364400029182434, -0.6875, 2.1465001106262207, -2.465100049972534, -1.0313999652862549, 0.14810000360012054, -2.128000020980835, 3.124500036239624, 0.38769999146461487, -1.8241000175476074, 2.344399929046631, 1.9464999437332153, -3.6345999240875244, 1.1115000247955322, 0.8740000128746033, -2.81030011177063, 1.0662000179290771, -0.7020999789237976, -2.3231000900268555, 0.23520000278949738, 2.7625999450683594, -2.7822999954223633, -1.423799991607666, 2.3671000003814697, -0.5879999995231628, -1.2342000007629395, 3.6821999549865723, -0.44290000200271606, -2.164799928665161, 2.1749000549316406, -0.4763000011444092, 1.289199948310852, 3.2471001148223877, 1.2864999771118164, 1.1878999471664429, 3.3907999992370605, 0.5267000198364258, 3.1888999938964844, 2.022599935531616, 1.6711000204086304, 2.1345999240875244, 1.1506999731063843 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 6, 1, 1, 5, 1, 4, 13, 1, 4, 7, 1, 4, 12, 1, 5, 14, 1, 5, 10, 1, 5, 11, 1, 6, 15, 1, 6, 8, 1, 6, 9, 1, 7, 16, 1, 7, 8, 1, 7, 17, 1, 8, 19, 1, 8, 18, 1, 9, 21, 1, 9, 10, 1, 9, 20, 1, 10, 23, 1, 10, 22, 1, 11, 12, 1, 11, 24, 1, 11, 25, 1, 12, 27, 1, 12, 26, 1 ]

-166.1048

null

PW91D

kJ/mol

null

-299.23968

kJ/mol

MOPAC_689/PM7_reference

Cu(II)N4O2 (COPDEN)

689

0

2

O=N(=O)O[Cu]12([NH2]CC[NH2]2)[NH2]CC[NH2]1.[O]N(=O)=O

3.1.0

O=[N+2](=O)O[Cu]12([NH2+]CC[NH2+]1)[NH2+]CC[NH2+]2.O=[N+2](=O)[O-]

2024.03.5

C1C[NH2][Cu]2([NH2]1)([NH2]CC[NH2]2)ON(=O)=O.N(=O)(=O)[O]

20240905

[ "UHF", "PM7" ]

Cu(II)N4O2 (COPDEN) H=-108.8 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 ]

[ 29, 7, 7, 8, 8, 8, 7, 7, 8, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 7 ]

[ "Cu", "N", "N", "O", "O", "O", "N", "N", "O", "C", "C", "N", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "N" ]

[ 0, 0, 0, 2.0701000690460205, 0, 0, 0.13899999856948853, 0, -2.100100040435791, 0.598800003528595, -2.3598999977111816, -0.22010000050067902, 0.4090999960899353, -4.344600200653076, -1.045199990272522, -0.8057000041007996, -2.7202999591827393, -1.80649995803833, -1.9881999492645264, -0.6700000166893005, -0.14139999449253082, -0.024399999529123306, -0.7440999746322632, 1.9255000352859497, -0.19480000436306, 2.075200080871582, 0.638700008392334, -2.407399892807007, -0.7736999988555908, 1.2862000465393066, -1.2975000143051147, -1.506600022315979, 2.069700002670288, 0.5490000247955322, 2.523699998855591, 1.576200008392334, 0.4681999981403351, 3.684799909591675, 1.916700005531311, 1.3393000364303589, 1.7099000215530396, 2.1005001068115234, 3.5341999530792236, 0.04800000041723251, -1.607800006866455, 2.4384000301361084, -1.3631000518798828, -1.586899995803833, 1.555400013923645, 1.5807000398635864, -2.1735000610351562, 1.8473000526428223, 0.3276999890804291, -3.4084999561309814, 2.406399965286255, 0.9003999829292297, 0.3538999855518341, 2.461400032043457, -0.7190999984741211, 0.6110000014305115, -0.5295000076293945, 0.5256999731063843, -2.653599977493286, 0.026799999177455902, -0.9962000250816345, -2.3584001064300537, -2.66729998588562, -0.13809999823570251, -0.6753000020980835, -1.9148000478744507, -1.601199984550476, -0.5866000056266785, 0.043299999088048935, 0.039799999445676804, 2.5827999114990234, 0.7656000256538391, -1.3629000186920166, 2.1187000274658203, -2.5569000244140625, 0.25839999318122864, 1.6823999881744385, -3.3710999488830566, -1.3062000274658203, 1.4150999784469604, -1.6007000207901, -1.6395000219345093, 3.126699924468994, -1.139799952507019, -2.5315001010894775, 1.6505000591278076, 2.489500045776367, -0.2597000002861023, -1.406599998474121, 1.5264999866485596, 0.48190000653266907, -2.358299970626831, 0.06769999861717224, -3.1775999069213867, -1.029099941253662 ]

[ 1, 3, 1, 1, 7, 1, 1, 2, 1, 1, 9, 1, 1, 8, 1, 2, 31, 1, 2, 19, 1, 2, 20, 1, 3, 21, 1, 3, 22, 1, 3, 32, 1, 4, 33, 2, 5, 33, 1, 6, 33, 2, 7, 23, 1, 7, 24, 1, 7, 10, 1, 8, 11, 1, 8, 26, 1, 8, 25, 1, 9, 12, 1, 10, 28, 1, 10, 27, 1, 10, 11, 1, 11, 30, 1, 11, 29, 1, 12, 13, 2, 12, 14, 2, 15, 31, 1, 16, 31, 1, 17, 32, 1, 18, 32, 1, 31, 32, 1 ]

-455.2192

null

PW91D

kJ/mol

null

-582.58016

kJ/mol

MOPAC_690/PM7_reference

Cu(II)O2Cl2 (CETDCU10)

690

0

2

OCCO.Cl[Cu].[Cl]

3.1.0

Cl[Cu].OCCO.[Cl-]

2024.03.5

C(CO)O.[Cl].Cl[Cu]

20240905

[ "UHF", "PM7" ]

Cu(II)O2Cl2 (CETDCU10) H=-123.0 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]

[ 29, 17, 17, 8, 8, 1, 1, 1, 1, 1, 1, 6, 6 ]

[ "Cu", "Cl", "Cl", "O", "O", "H", "H", "H", "H", "H", "H", "C", "C" ]

[ 0, 0, 0, 2.0810999870300293, 0, 0, 2.362299919128418, 0, -2.2416999340057373, 1.7860000133514404, 2.8022000789642334, 1.1908999681472778, -0.0706000030040741, 1.6433000564575195, -1.3410999774932861, 1.7426999807357788, 3.0388998985290527, 2.1379001140594482, 0.314300000667572, 1.243499994277954, -2.175100088119507, -0.1574999988079071, 2.1078999042510986, 1.0078999996185303, 0.05999999865889549, 3.8752999305725098, 0.8118000030517578, 1.851199984550476, 2.4795000553131104, -1.0990999937057495, 0.48330000042915344, 3.5901999473571777, -1.5082000494003296, 0.5097000002861023, 2.8919999599456787, 0.5857999920845032, 0.7811999917030334, 2.7146999835968018, -0.9081000089645386 ]

[ 1, 2, 1, 4, 12, 1, 4, 6, 1, 5, 7, 1, 5, 13, 1, 8, 12, 1, 9, 12, 1, 10, 13, 1, 11, 13, 1, 12, 13, 1 ]

-514.632

null

PW91D

kJ/mol

null

-363.606336

kJ/mol

MOPAC_691/PM7_reference

Cu(II)O4 (ACACCU)

691

0

2

C[C]1C=C(C)O[Cu]2(O1)O[C](C)C=C(O2)C

3.1.0

CC1=C[C-](C)O[Cu]2(O1)OC(C)=C[C-](C)O2

2024.03.5

CC1=C[C](C)O[Cu]2(O1)OC(=C[C](C)O2)C

20240905

[ "UHF", "PULAY", "PM7" ]

Cu(II)O4 (ACACCU) H=-171.9 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 ]

[ 29, 8, 8, 6, 6, 6, 8, 8, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

[ "Cu", "O", "O", "C", "C", "C", "O", "O", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C" ]

[ 0, 0, 0, 2.1805999279022217, 0, 0, -0.019500000402331352, 0, -2.2181999683380127, 0.7142999768257141, 0.8658999800682068, -2.6364998817443848, 0.42309999465942383, 1.519700050354004, -3.956199884414673, 4.072999954223633, 1.242900013923645, -0.6230000257492065, 0.40139999985694885, 1.7518999576568604, -0.44999998807907104, -1.1579999923706055, 0.3125999867916107, 1.7172000408172607, -0.004000000189989805, 2.695199966430664, 0.2906999886035919, -1.3224999904632568, 1.4859000444412231, 2.0571000576019287, -0.7817999720573425, 2.634700059890747, 1.424299955368042, 0.4553999900817871, 4.053699970245361, -0.20080000162124634, -2.1482999324798584, 1.7036000490188599, 3.3106000423431396, 1.2812999486923218, 1.5139000415802002, -4.636600017547607, -0.41040000319480896, 1.0210000276565552, -4.4770002365112305, 0.11710000038146973, 2.567500114440918, -3.8125998973846436, 4.694200038909912, 1.1780999898910522, -1.5198999643325806, 4.587800025939941, 0.6607999801635742, 0.16050000488758087, 4.07889986038208, 2.2890000343322754, -0.271699994802475, 1.0541000366210938, 3.9721999168395996, -1.1134999990463257, -0.4065999984741211, 4.694499969482422, -0.421999990940094, 1.0613000392913818, 4.556099891662598, 0.5616000294685364, -3.031399965286255, 2.313999891281128, 3.0938000679016113, -1.5586999654769897, 2.2155001163482666, 4.078400135040283, -2.4911999702453613, 0.7476000189781189, 3.726900100708008, 2.509999990463257, 2.1191000938415527, -2.4976999759674072, -1.0393999814987183, 3.572999954223633, 1.9048000574111938, 2.641400098800659, 0.7573000192642212, -0.8220000267028809, 1.9703999757766724, 1.2937999963760376, -2.0199999809265137 ]

[ 1, 3, 1, 1, 7, 1, 1, 2, 1, 1, 8, 1, 2, 28, 1, 3, 4, 1, 4, 5, 1, 4, 29, 1, 5, 14, 1, 5, 15, 1, 5, 16, 1, 6, 17, 1, 6, 28, 1, 6, 19, 1, 6, 18, 1, 7, 9, 1, 8, 10, 1, 9, 12, 1, 9, 11, 1, 10, 11, 2, 10, 13, 1, 11, 27, 1, 12, 20, 1, 12, 21, 1, 12, 22, 1, 13, 23, 1, 13, 25, 1, 13, 24, 1, 26, 29, 1, 28, 29, 2 ]

-719.2296

null

PW91D

kJ/mol

null

-536.271648

kJ/mol

MOPAC_692/PM7_reference

Cu(II)O4(2-) (CACLIB)

692

-2

2

O=C1O[Cu-2]2(OC1=O)OC(=O)C(=O)O2

3.1.0

O=C1O[Cu]2(OC1=O)OC(=O)C(=O)O2

2024.03.5

C1(=O)C(=O)O[Cu]2(O1)OC(=O)C(=O)O2

20240905

[ "UHF", "CHARGE=-2", "PM7" ]

Cu(II)O4(2-) (CACLIB) H=-371.4 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]

[ 29, 8, 8, 8, 8, 6, 6, 8, 8, 6, 6, 8, 8 ]

[ "Cu", "O", "O", "O", "O", "C", "C", "O", "O", "C", "C", "O", "O" ]

[ 0, 0, 0, 1.9069000482559204, 0, 0, 0.17870000004768372, 0, -1.9174000024795532, 3.6349000930786133, -0.08640000224113464, -1.38919997215271, 1.7410999536514282, 0.04349999874830246, -3.493799924850464, 2.442500114440918, -0.031199999153614044, -1.1620999574661255, 1.3873000144958496, 0.008299999870359898, -2.3313000202178955, -1.080199956893921, -1.2891000509262085, 0.9150000214576721, -1.0615999698638916, 1.291599988937378, 0.9437999725341797, -1.9632999897003174, -0.7882999777793884, 1.6923999786376953, -1.9601000547409058, 0.7870000004768372, 1.7002999782562256, -2.745500087738037, -1.4189000129699707, 2.376199960708618, -2.752500057220459, 1.4132000207901, 2.376800060272217 ]

[ 1, 3, 1, 1, 2, 1, 1, 8, 1, 1, 9, 1, 2, 6, 1, 3, 7, 1, 4, 6, 2, 5, 7, 2, 6, 7, 1, 8, 10, 1, 9, 11, 1, 10, 11, 1, 10, 12, 2, 11, 13, 2 ]

-1,553.9376

null

PW91D

kJ/mol

null

-1,586.576984

kJ/mol

MOPAC_693/PM7_reference

Cu(II)O4N2 (AZNICU)

693

0

2

[O]N1O[Cu]2(O1)(ON(=O)=O)[NH]1CCC[NH]2CCC1

3.1.0

O=[N+2](=O)O[Cu]12(ON([O-])O1)[NH+]1CCC[NH+]2CCC1

2024.03.5

C1C[NH]2CCC[NH](C1)[Cu]23(ON(=O)=O)ON([O])O3

20240905

[ "UHF", "PM7" ]

Cu(II)O4N2 (AZNICU) H=-87.7 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 ]

[ 29, 7, 8, 8, 6, 6, 7, 7, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 7 ]

[ "Cu", "N", "O", "O", "C", "C", "N", "N", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "N" ]

[ 0, 0, 0, 2.058799982070923, 0, 0, 0.5322999954223633, 0, -2.213399887084961, -0.4699999988079071, -1.6159000396728516, -1.295300006866455, 2.5146000385284424, -1.4210000038146973, -0.14069999754428864, 2.155900001525879, -2.310800075531006, 1.0551999807357788, -2.3027000427246094, 1.02839994430542, 1.6279000043869019, 0.035100001841783524, -1.083299994468689, 1.6412999629974365, -0.061900001019239426, -1.7093000411987305, -3.438999891281128, -2.490600109100342, -0.17260000109672546, 1.8804999589920044, -1.2634999752044678, 1.3236000537872314, 0.9172999858856201, -3.00819993019104, 1.9241000413894653, 2.0288000106811523, 3.0685999393463135, 1.6124999523162842, 0.9871000051498413, 3.36680006980896, 0.03759999945759773, 1.7305999994277954, 0.6887000203132629, 1.6413999795913696, 1.8147000074386597, 1.8351000547409058, 1.465499997138977, 3.1008999347686768, -0.026499999687075615, -0.05849999934434891, 3.5162999629974365, 1.4515000581741333, -1.00409996509552, 3.284600019454956, 0.11240000277757645, -2.8306000232696533, 0.4496000111103058, 0.48089998960494995, -3.1310999393463135, 2.1651999950408936, 2.0411999225616455, -1.8258999586105347, -1.070099949836731, 3.611599922180176, -1.4723000526428223, -0.314300000667572, 2.538300037384033, -3.335200071334839, 0.8511000275611877, 2.7026000022888184, -1.9848999977111816, 1.9606000185012817, 2.412899971008301, 0.5174999833106995, -0.8295999765396118, -0.9699000120162964, -1.2267999649047852, 1.9366999864578247, 2.577500104904175, 0.6473000049591064, 1.2444000244140625, 1.4276000261306763, 0.9103999733924866, 2.226900100708008, 0.7304999828338623, -0.3547999858856201, 2.7504000663757324, 0.6517000198364258, -2.407099962234497, 1.3393000364303589, -0.011800000444054604, -1.1318000555038452, -2.3856000900268555 ]

[ 1, 3, 1, 1, 4, 1, 1, 2, 1, 1, 11, 1, 1, 8, 1, 2, 25, 1, 2, 5, 1, 2, 27, 1, 3, 31, 1, 4, 31, 1, 5, 21, 1, 5, 22, 1, 5, 6, 1, 6, 23, 1, 6, 30, 1, 6, 24, 1, 7, 11, 1, 7, 10, 2, 7, 12, 2, 8, 30, 1, 8, 26, 1, 8, 29, 1, 9, 31, 1, 13, 27, 1, 14, 27, 1, 15, 28, 1, 16, 28, 1, 17, 29, 1, 18, 29, 1, 19, 30, 1, 20, 30, 1, 27, 28, 1, 28, 29, 1 ]

-366.9368

null

PW91D

kJ/mol

null

-395.153696

kJ/mol

MOPAC_694/PM7_reference

Cu(II)O4N2 (CUAMAC)

694

0

2

CC(=O)O[Cu](OC(=O)C)([NH3])[NH3]

3.1.0

CC(=O)O[Cu]([NH3+])([NH3+])OC(C)=O

2024.03.5

CC(=O)O[Cu]([NH3])([NH3])OC(=O)C

20240905

[ "UHF", "PM7" ]

Cu(II)O4N2 (CUAMAC) H=-214.8 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 29, 8, 8, 7, 7, 8, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

[ "Cu", "O", "O", "N", "N", "O", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C" ]

[ 0, 0, 0, 1.86899995803833, 0, 0, 1.9384000301361084, 0, 2.200700044631958, -0.3075000047683716, -1.4521000385284424, 1.4062000513076782, -0.2872999906539917, 1.4739999771118164, 1.3874000310897827, -1.7604999542236328, 0.007499999832361937, -0.6341999769210815, -2.710400104522705, 0.025599999353289604, 1.3526999950408936, -2.796299934387207, 0.016899999231100082, 0.12200000137090683, -4.122499942779541, 0.026399999856948853, -0.5766000151634216, 4.36299991607666, 0.13989999890327454, -0.0008999999845400453, 4.406700134277344, -0.9789000153541565, 1.3783999681472778, 4.442599773406982, 0.762499988079071, 1.666100025177002, -4.903200149536133, -0.42829999327659607, 0.046300001442432404, -4.430699825286865, 1.057800054550171, -0.7935000061988831, -4.073400020599365, -0.5097000002861023, -1.533400058746338, -0.2824999988079071, -2.4149999618530273, 1.117300033569336, -1.2307000160217285, -1.2762999534606934, 1.8142000436782837, 0.39340001344680786, -1.3265000581741333, 2.140000104904175, -0.23770000040531158, 2.433199882507324, 1.0901000499725342, -1.2130999565124512, 1.3249000310897827, 1.798799991607666, 0.4115000069141388, 1.3385000228881836, 2.1226000785827637, 2.5160000324249268, -0.00430000014603138, 1.1094000339508057, 4.010700225830078, -0.017400000244379044, 1.024899959564209 ]

[ 1, 6, 1, 1, 2, 1, 1, 5, 1, 1, 4, 1, 2, 22, 1, 3, 22, 2, 4, 16, 1, 4, 17, 1, 4, 18, 1, 5, 19, 1, 5, 20, 1, 5, 21, 1, 6, 8, 1, 7, 8, 2, 8, 9, 1, 9, 15, 1, 9, 14, 1, 9, 13, 1, 10, 23, 1, 11, 23, 1, 12, 23, 1, 22, 23, 1 ]

-898.7232

null

PW91D

kJ/mol

null

-1,036.891432

kJ/mol

MOPAC_695/PM7_reference

Cu(II)S3N2Br(+) (BRUCUA)

695

1

2

Br[S]1CC[NH2][Cu+]2[S](CC1)CCSCC[NH2]2

3.1.0

Br[S+]1CC[NH2+][Cu]2[NH2+]CCSCC[S+]2CC1

2024.03.5

C1CSCC[S]2CC[S](CC[NH2][Cu]2[NH2]1)Br

20240905

[ "UHF", "CHARGE=1", "PM7" ]

Cu(II)S3N2Br(+) (BRUCUA) H=103.0 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 ]

[ 29, 35, 7, 16, 16, 6, 6, 7, 16, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

[ "Cu", "Br", "N", "S", "S", "C", "C", "N", "S", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C" ]

[ 0, 0, 0, 2.5739998817443848, 0, 0, 0.3375000059604645, 0, -2.177299976348877, 2.7860000133514404, 1.9729000329971313, -1.0255999565124512, -0.5178999900817871, 2.149399995803833, 0.6015999913215637, 2.1352999210357666, 3.170099973678589, 0.17470000684261322, 0.6488000154495239, 3.445199966430664, 0.09549999982118607, 0.1851000040769577, -1.4732999801635742, 1.5242999792099, 1.5202000141143799, 0.8479999899864197, 3.2188000679016113, -0.724399983882904, 2.3657000064849854, 2.3931000232696533, -0.5151000022888184, -1.0608999729156494, 2.783799886703491, 0.429500013589859, -0.4796000123023987, 3.833899974822998, 0.5074999928474426, 2.366300106048584, 3.2706000804901123, -0.5285000205039978, -0.35030001401901245, -2.5876998901367188, 1.0543999671936035, -0.6836000084877014, -2.4128000736236572, 0.02449999935925007, 2.0922000408172607, -2.3299999237060547, 0.382099986076355, 1.3288999795913696, -3.884000062942505, 2.369499921798706, 2.596299886703491, -3.265199899673462, 2.7878000736236572, 0.8745999932289124, -3.1456000804901123, 2.7070000171661377, 4.1041998863220215, -0.048900000751018524, 2.4681999683380127, 2.860300064086914, 1.1841000318527222, 0.35370001196861267, 3.7295000553131104, -0.9415000081062317, 0.42410001158714294, 4.3628997802734375, 0.689300000667572, -0.22589999437332153, -2.342600107192993, 1.1828999519348145, 1.1578999757766724, -1.6928999423980713, 1.7268999814987183, -1.448699951171875, 1.5851999521255493, 2.7197000980377197, -1.2771999835968018, 3.323199987411499, 2.5515999794006348, -1.3121999502182007, -0.336899995803833, 2.502500057220459, -1.0551999807357788, -1.92739999294281, 3.2369000911712646, -0.14749999344348907, -0.13300000131130219, 4.714399814605713, 1.111799955368042, -1.263200044631958, 4.2316999435424805, 0.21310000121593475, 2.5708000659942627, 4.325200080871582, 1.1999000310897827, 3.196700096130371, 3.01419997215271, 0.6671000123023987, 1.31850004196167, -2.802799940109253, 2.1498000621795654, 1.6644999980926514, -2.6984000205993652 ]

[ 1, 3, 1, 1, 8, 1, 3, 34, 1, 3, 14, 1, 3, 15, 1, 4, 35, 1, 4, 2, 1, 4, 6, 1, 5, 1, 1, 5, 7, 1, 5, 10, 1, 6, 20, 1, 6, 7, 1, 6, 21, 1, 7, 22, 1, 7, 23, 1, 8, 24, 1, 8, 25, 1, 8, 11, 1, 9, 13, 1, 9, 12, 1, 10, 27, 1, 10, 26, 1, 10, 13, 1, 11, 28, 1, 11, 29, 1, 11, 12, 1, 12, 31, 1, 12, 30, 1, 13, 33, 1, 13, 32, 1, 16, 34, 1, 17, 34, 1, 18, 35, 1, 19, 35, 1, 34, 35, 1 ]

430.952

null

PW91D

kJ/mol

null

463.235744

kJ/mol

MOPAC_696/PM7_reference

Cu(III)N4(-) (BIPLUH)

696

-1

1

CC1NN2C(=O)C(=O)N3[Cu-]42N(N1)C(=O)C(=O)N4NC(N3)C

3.1.0

CC1NN2C(=O)C(=O)N3NC(C)NN4C(=O)C(=O)N(N1)[Cu]234

2024.03.5

CC1NN2C(=O)C(=O)N3NC(C)NN4C(=O)C(=O)N(N1)[Cu]234

20240905

[ "UHF", "CHARGE=-1", "PM7" ]

Cu(III)N4(-) (BIPLUH) H=-67.8 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 ]

[ 29, 7, 7, 6, 6, 7, 6, 8, 6, 8, 7, 7, 6, 6, 7, 7, 6, 8, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7 ]

[ "Cu", "N", "N", "C", "C", "N", "C", "O", "C", "O", "N", "N", "C", "C", "N", "N", "C", "O", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N" ]

[ 0, 0, 0, 2.293100118637085, 0, 0, 0.2662000060081482, 0, -1.9577000141143799, 2.5845000743865967, 0.5799999833106995, -2.2822999954223633, 3.462899923324585, 1.5240000486373901, -3.1149001121520996, 1.1413999795913696, 0.9944000244140625, -2.3933000564575195, 0.29330000281333923, -1.1966999769210815, -2.5843000411987305, 0.916100025177002, -1.4879000186920166, -3.6006999015808105, -0.5446000099182129, -2.2743000984191895, -1.8830000162124634, -1.1944999694824219, -3.143699884414673, -2.4156999588012695, -0.414000004529953, -2.1391000747680664, -0.4846999943256378, -0.8026000261306763, -3.1149001121520996, 0.2962999939918518, -0.34610000252723694, -3.056999921798706, 1.739300012588501, -1.2172000408172607, -4.062900066375732, 2.5076000690460205, -0.47870001196861267, -1.7300000190734863, 2.3543999195098877, 0.4205999970436096, -0.7766000032424927, 1.8443000316619873, 1.7281999588012695, -1.0300999879837036, 2.069000005722046, 2.2848000526428223, -1.9530999660491943, 2.6458001136779785, 2.6189000606536865, 0.021700000390410423, 1.3688000440597534, 3.473599910736084, 0.7172999978065491, 1.8667999505996704, 3.261899948120117, 1.3869999647140503, -4.184700012207031, 4.528800010681152, 1.326300024986267, -2.963599920272827, 3.2683000564575195, 2.5761001110076904, -2.876699924468994, -1.0494999885559082, -5.089600086212158, 2.174299955368042, -0.9563000202178955, -4.017300128936768, 3.5761001110076904, -2.2844998836517334, -3.839099884033203, 2.426100015640259, 3.712399959564209, 1.3436000347137451, -0.5807999968528748, 0.9440000057220459, 1.2311999797821045, -3.3752999305725098, -1.0993000268936157, -4.003900051116943, -0.09139999747276306, -1.4179999828338623, -1.3389999866485596, 2.217099905014038, 2.742500066757202, -0.4982999861240387, -2.5892999172210693, 0.7444000244140625, -3.36299991607666, 1.7582999467849731, 3.0020999908447266, 0.6848999857902527, -0.8586000204086304 ]

[ 1, 3, 1, 1, 11, 1, 1, 2, 1, 1, 16, 1, 2, 33, 1, 2, 19, 1, 3, 7, 1, 3, 6, 1, 4, 5, 1, 4, 31, 1, 4, 6, 1, 4, 33, 1, 5, 21, 1, 5, 22, 1, 5, 23, 1, 6, 28, 1, 7, 8, 2, 7, 9, 1, 9, 10, 2, 9, 11, 1, 11, 12, 1, 12, 29, 1, 12, 13, 1, 13, 32, 1, 13, 15, 1, 13, 14, 1, 14, 24, 1, 14, 26, 1, 14, 25, 1, 15, 16, 1, 15, 30, 1, 16, 17, 1, 17, 19, 1, 17, 18, 2, 19, 20, 2, 27, 33, 1 ]

-283.6752

null

PW91D

kJ/mol

null

-401.166104

kJ/mol

MOPAC_697/PM7_reference

Cyanocyclohexane

697

0

1

N#CC1CCCCC1

3.1.0

N#CC1CCCCC1

2024.03.5

C1CCC(CC1)C#N

20240905

[ "PM7" ]

Cyanocyclohexane H=-0.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 6, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5420000553131104, 0, 0, 2.0645999908447266, 0, 1.4407000541687012, 1.5259000062942505, 1.2117999792099, 2.2118000984191895, -0.007699999958276749, 1.225100040435791, 2.200700044631958, -0.5393999814987183, 1.2275999784469604, 0.7634999752044678, -0.4893999993801117, 0.020999999716877937, -1.3654999732971191, -0.8788999915122986, 0.03970000147819519, -2.4540998935699463, -0.3650999963283539, -0.9327999949455261, 0.5127999782562256, 1.9234000444412231, 0.8865000009536743, -0.5422999858856201, 1.9242000579833984, -0.8816999793052673, -0.5478000044822693, 3.170799970626831, 0.011900000274181366, 1.4401999711990356, 1.7723000049591064, -0.9358999729156494, 1.9532999992370605, 1.9158999919891357, 2.1468000411987305, 1.767199993133545, 1.8983999490737915, 1.193600058555603, 3.2525999546051025, -0.3824000060558319, 2.1140999794006348, 2.7423999309539795, -0.39899998903274536, 0.3490000069141388, 2.751499891281128, -0.23639999330043793, 2.158799886703491, 0.2476000040769577, -1.6454999446868896, 1.221500039100647, 0.7626000046730042 ]

[ 1, 7, 1, 1, 2, 1, 1, 9, 1, 1, 6, 1, 2, 11, 1, 2, 10, 1, 2, 3, 1, 3, 12, 1, 3, 13, 1, 3, 4, 1, 4, 14, 1, 4, 5, 1, 4, 15, 1, 5, 6, 1, 5, 16, 1, 5, 17, 1, 6, 18, 1, 6, 19, 1, 7, 8, 3 ]

-3.7656

null

NIST

kJ/mol

null

12.505976

kJ/mol

MOPAC_698/PM7_reference

DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexane

698

0

1

CC(C(C(C(C)(C)C)C1=CCCCC1)C1=CCCCC1)(C)C

3.1.0

CC(C)(C)C(C1=CCCCC1)C(C1=CCCCC1)C(C)(C)C

2024.03.5

CC(C)(C)C(C(C1=CCCCC1)C(C)(C)C)C2=CCCCC2

20240905

[ "PM7" ]

DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexane H=-50.4 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5398000478744507, 0, 0, 2.1092000007629395, 0, 1.468400001525879, 2.0297000408172607, -1.36489999294281, 2.2172999382019043, 2.6001999378204346, -1.3659000396728516, 3.6851999759674072, 4.139999866485596, -1.3653000593185425, 3.684000015258789, 3.529099941253662, 0.5181000232696533, 1.434000015258789, 0.6089000105857849, -1.88100004196167, 2.2523000240325928, 1.9742000102996826, 1.3016999959945679, -0.7116000056266785, 2.029400110244751, -1.1884000301361084, -0.8374000191688538, 2.1668999195098877, -2.668100118637085, 4.396399974822998, 2.1110999584198, -0.17820000648498535, 4.523900032043457, 3.714200019836426, 1.8982000350952148, 2.000499963760376, 5.188799858093262, 2.2360000610351562, 2.258699893951416, 6.035399913787842, 1.8438999652862549, 1.0437999963760376, 5.950200080871582, 0.3269999921321869, 0.8242999911308289, 4.5447001457214355, -0.1738000065088272, 0.9003999829292297, 0.42250001430511475, -3.2616000175476074, 1.6872999668121338, -1.0525000095367432, -3.6022000312805176, 1.4347000122070312, -1.8974000215530396, -3.203900098800659, 2.648699998855591, -1.8122999668121338, -1.6857999563217163, 2.8585000038146973, -0.40630000829696655, -1.1865999698638916, 2.7836999893188477, -0.4074000120162964, -0.9889000058174133, 0.2371000051498413, -0.39500001072883606, 0.27480000257492065, -0.983299970626831, -0.40630000829696655, 0.70660001039505, 0.7289999723434448, 1.469099998474121, 0.7174000144004822, 2.041100025177002, 2.6684999465942383, -2.082900047302246, 1.6441999673843384, 4.536499977111816, -1.643399953842163, 4.6656999588012695, 4.546199798583984, -2.0680999755859375, 2.9514999389648438, 4.545899868011475, -0.37459999322891235, 3.4512999057769775, 3.0615999698638916, 1.3544000387191772, -0.8337000012397766, 1.5394999980926514, 1.3626999855041504, -1.714400053024292, 1.6500999927520752, 2.1856000423431396, -0.15610000491142273, 1.7616000175476074, -2.145900011062622, -0.3801000118255615, 3.1157000064849854, -1.1684000492095947, -0.9715999960899353, 1.5810999870300293, -1.170300006866455, -1.8372999429702759, 2.5998001098632812, -2.7291998863220215, 5.399899959564209, 2.4934000968933105, -3.5513999462127686, 3.841200113296509, 1.079200029373169, -2.722399950027466, 4.516499996185303, 2.553299903869629, -0.20149999856948853, 5.526299953460693, 2.3840999603271484, 0.7799000144004822, 4.071199893951416, 1.023900032043457, -0.19539999961853027, 4.652599811553955, 3.140399932861328, 2.0120999813079834, 2.9433000087738037, 3.279599905014038, 2.6386001110076904, 1.2964999675750732, 5.548699855804443, 1.7003999948501587, 3.1572999954223633, 5.30049991607666, 3.3125, 2.477799892425537, 7.08519983291626, 2.1540000438690186, 1.1842000484466553, 5.673299789428711, 2.3752999305725098, 0.14409999549388885, 6.564599990844727, -0.19859999418258667, 1.585800051689148, 6.396699905395508, 0.06449999660253525, -0.15549999475479126, 4.40500020980835, -1.176300048828125, 0.5027999877929688, 0.861299991607666, -4.001100063323975, 2.3898000717163086, 0.9922999739646912, -3.3754000663757324, 0.7419999837875366, -1.1634999513626099, -4.680099964141846, 1.2218999862670898, -1.4146000146865845, -3.0722999572753906, 0.5335999727249146, -1.5333000421524048, -3.7297000885009766, 3.5510001182556152, -2.9470999240875244, -3.5155999660491943, 2.5114998817443848, -2.2625999450683594, -1.416200041770935, 3.8345000743865967, -2.424299955368042, -1.1648999452590942, 2.0917000770568848, -0.26600000262260437, -0.18320000171661377, 3.1791999340057373 ]

[ 1, 24, 1, 1, 2, 1, 1, 23, 1, 1, 25, 1, 2, 10, 1, 2, 9, 1, 2, 3, 1, 3, 7, 1, 3, 26, 1, 3, 4, 1, 4, 27, 1, 4, 8, 1, 4, 5, 1, 5, 6, 1, 5, 11, 1, 5, 12, 1, 6, 29, 1, 6, 30, 1, 6, 28, 1, 7, 17, 2, 7, 13, 1, 8, 18, 1, 8, 22, 2, 9, 32, 1, 9, 31, 1, 9, 33, 1, 10, 36, 1, 10, 35, 1, 10, 34, 1, 11, 38, 1, 11, 39, 1, 11, 37, 1, 12, 41, 1, 12, 42, 1, 12, 40, 1, 13, 44, 1, 13, 14, 1, 13, 43, 1, 14, 15, 1, 14, 46, 1, 14, 45, 1, 15, 48, 1, 15, 16, 1, 15, 47, 1, 16, 50, 1, 16, 17, 1, 16, 49, 1, 17, 51, 1, 18, 53, 1, 18, 19, 1, 18, 52, 1, 19, 55, 1, 19, 54, 1, 19, 20, 1, 20, 57, 1, 20, 21, 1, 20, 56, 1, 21, 59, 1, 21, 22, 1, 21, 58, 1, 22, 60, 1 ]

-210.8736

null

NIST

kJ/mol

null

-227.46316

kJ/mol

MOPAC_699/PM7_reference

Diphenyl diazene

699

0

1

c1ccc(cc1)N=Nc1ccccc1

3.1.0

c1ccc(N=Nc2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)N=NC2=CC=CC=C2

20240905

[ "PM7" ]

Diphenyl diazene H=96.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.253000020980835, 0, 0, 1.9072999954223633, 0, 1.2697999477386475, 1.261299967765808, -0.002899999963119626, 2.513000011444092, 2.0202999114990234, -0.002899999963119626, 3.6791000366210938, 3.412899971008301, 0.0003000000142492354, 3.609299898147583, 4.054100036621094, 0.0038999998942017555, 2.370300054550171, 3.3090999126434326, 0.004100000020116568, 1.1959999799728394, -0.6539999842643738, -0.0007999999797903001, -1.2698999643325806, -0.007600000128149986, -0.005499999970197678, -2.513000011444092, -0.765999972820282, -0.006399999838322401, -3.6793999671936035, -2.158600091934204, -0.0027000000700354576, -3.610100030899048, -2.8004000186920166, 0.0020000000949949026, -2.371500015258789, -2.0557000637054443, 0.003000000026077032, -1.1969000101089478, 0.17069999873638153, -0.005200000014156103, 2.5578999519348145, 1.523800015449524, -0.0052999998442828655, 4.648200035095215, 4.002500057220459, -0.00009999999747378752, 4.524600028991699, 5.1417999267578125, 0.006599999964237213, 2.3215999603271484, 3.799099922180176, 0.007199999876320362, 0.22139999270439148, 1.0830999612808228, -0.008500000461935997, -2.5573999881744385, -0.26930001378059387, -0.00989999994635582, -4.6483001708984375, -2.7476999759674072, -0.0035000001080334187, -4.5258002281188965, -3.8880999088287354, 0.004900000058114529, -2.3232998847961426, -2.546299934387207, 0.006800000090152025, -0.22259999811649323 ]

[ 1, 9, 1, 1, 2, 2, 2, 3, 1, 3, 8, 2, 3, 4, 1, 4, 15, 1, 4, 5, 2, 5, 6, 1, 5, 16, 1, 6, 7, 2, 6, 17, 1, 7, 8, 1, 7, 18, 1, 8, 19, 1, 9, 10, 2, 9, 14, 1, 10, 11, 1, 10, 20, 1, 11, 21, 1, 11, 12, 2, 12, 22, 1, 12, 13, 1, 13, 23, 1, 13, 14, 2, 14, 24, 1 ]

405.4296

null

NIST

kJ/mol

null

398.885824

kJ/mol

MOPAC_700/PM7_reference

Ethylenediamine

700

0

1

NCCN

3.1.0

NCCN

2024.03.5

C(CN)N

20240905

[ "PM7" ]

Ethylenediamine H=-4.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 7, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "N", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4731999635696411, 0, 0, 2.115000009536743, 0, 1.4098000526428223, 2.0573999881744385, -1.2963999509811401, 2.1064000129699707, -0.3806999921798706, -0.7928000092506409, 0.4869000017642975, -0.37700000405311584, 0.8400999903678894, 0.4066999852657318, 1.8166999816894531, -0.882099986076355, -0.5837000012397766, 1.8145999908447266, 0.8920000195503235, -0.5713000297546387, 3.183199882507324, 0.3043000102043152, 1.3387999534606934, 1.6267000436782837, 0.7599999904632568, 2.058799982070923, 1.114300012588501, -1.625, 2.2218000888824463, 2.5897998809814453, -2.0051000118255615, 1.6291999816894531 ]

[ 1, 2, 1, 1, 6, 1, 1, 5, 1, 2, 7, 1, 2, 8, 1, 2, 3, 1, 3, 9, 1, 3, 10, 1, 3, 4, 1, 4, 12, 1, 4, 11, 1 ]

-17.1544

null

NIST

kJ/mol

null

-12.957848

kJ/mol