molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_801/PM7_reference

Mo(VI)O2Br2N2 (BPYRMO)

801

0

1

[O][Mo]1([O])(Br)(Br)N2C=CC=C[C]2C2=CC=C[CH]N12

3.1.0

[O-][Mo]1([O-])(Br)(Br)N2[CH-]C=CC=C2[C-]2C=CC=CN21

2024.03.5

C1=C[CH]N2C(=C1)[C]3C=CC=CN3[Mo]2([O])([O])(Br)Br

20240905

[ "PM7" ]

Mo(VI)O2Br2N2 (BPYRMO) H=-86.7 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 ]

[ 42, 35, 35, 8, 7, 6, 6, 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6 ]

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

[ 0, 0, 0, 2.4688000679016113, 0, 0, -2.014899969100952, 0, -1.4256999492645264, -0.31299999356269836, -1.3517999649047852, 0.9825000166893005, 0.5795000195503235, 1.3555999994277954, -1.8243999481201172, 0.948199987411499, -3.4453999996185303, -2.8852999210357666, 0.5720000267028809, -2.642899990081787, -1.7990000247955322, 0.9623000025749207, 0.7907000184059143, -3.008699893951416, 1.3135000467300415, 1.572700023651123, -4.111100196838379, 1.2710000276565552, 2.964400053024292, -3.9939000606536865, 0.8827000260353088, 3.538599967956543, -2.7897000312805176, 0.5414000153541565, 2.699899911880493, -1.7193000316619873, 0.5899999737739563, -1.295699954032898, -1.865399956703186, -0.3231000006198883, 1.327299952507019, 1.0127999782562256, 1.6615999937057495, -0.9470999836921692, -5.070400238037109, 1.6404000520706177, -3.4286999702453613, -4.931300163269043, 0.9273999929428101, -4.5304999351501465, -2.792799949645996, 0.24709999561309814, -3.0755999088287354, -0.8331000208854675, 1.6161999702453613, 1.1133999824523926, -5.050000190734863, 1.5422999858856201, 3.5910000801086426, -4.845900058746338, 0.840399980545044, 4.620200157165527, -2.6677000522613525, 0.2240999937057495, 3.099900007247925, -0.7368000149726868, 0.9761000275611877, -0.6915000081062317, -3.029099941253662, 1.3423000574111938, -2.8310999870300293, -4.067500114440918, 1.3562999963760376, -1.4362000226974487, -4.147500038146973 ]

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

-362.7528

null

PW91D

kJ/mol

null

-437.41628

kJ/mol

MOPAC_802/PM7_reference

Mo(VI)O2Cl2N2 (AGANEB)

802

0

1

[O][Mo]1([O])(Cl)(Cl)N2C=CC=NC2=C2N1C=CC=N2

3.1.0

[O-][Mo]1([O-])(Cl)(Cl)N2C=CC=NC2=C2N=CC=CN21

2024.03.5

C1=CN2C(=C3N=CC=CN3[Mo]2([O])([O])(Cl)Cl)N=C1

20240905

[ "PM7" ]

Mo(VI)O2Cl2N2 (AGANEB) H=-77.8 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 ]

[ 42, 17, 17, 8, 8, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.348400115966797, 0, 0, -1.945099949836731, 0, -1.316499948501587, -0.30570000410079956, -1.3366999626159668, 1.0013999938964844, -0.31690001487731934, 1.3100999593734741, 1.0326999425888062, 0.5784000158309937, -1.319700002670288, -1.8665000200271606, 1.3207000494003296, -1.3660000562667847, -4.143899917602539, 0.5561000108718872, 1.3710999488830566, -1.8342000246047974, 1.1868000030517578, 1.4838999509811401, -4.142499923706055, 0.942799985408783, -0.7045000195503235, -3.0383999347686768, 0.59579998254776, -2.669600009918213, -1.8243999481201172, 0.9771999716758728, -3.4179000854492188, -2.9460999965667725, 1.3388999700546265, -2.7160000801086426, -4.099299907684326, 0.9016000032424927, 0.7900000214576721, -3.028899908065796, 0.5058000087738037, 2.719599962234497, -1.7731000185012817, 0.7968000173568726, 3.5004000663757324, -2.899600028991699, 1.135200023651123, 2.8322999477386475, -4.079699993133545, 0.29589998722076416, -3.134000062942505, -0.8648999929428101, 0.9908999800682068, -4.505300045013428, -2.913800001144409, 1.655500054359436, -3.2146999835968018, -5.027699947357178, 0.22439999878406525, 3.1556999683380127, -0.7949000000953674, 0.7574999928474426, 4.586599826812744, -2.8517000675201416, 1.3760000467300415, 3.3580000400543213, -5.01609992980957 ]

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

-325.5152

null

PW91D

kJ/mol

null

-387.760568

kJ/mol

MOPAC_803/PM7_reference

Mo(VI)O2Cl2N2 (AGANIF)

803

0

1

[O][Mo]1([O])(Cl)(Cl)N2C=CC=CC2=C2N1C=CC=C2

3.1.0

[O-][Mo]1([O-])(Cl)(Cl)N2C=CC=CC2=C2C=CC=CN21

2024.03.5

C1=CC2=C3C=CC=CN3[Mo](N2C=C1)([O])([O])(Cl)Cl

20240905

[ "PM7" ]

Mo(VI)O2Cl2N2 (AGANIF) H=-107.1 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 ]

[ 42, 17, 17, 8, 8, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.350600004196167, 0, 0, -1.9773000478744507, 0, -1.2697999477386475, -0.29829999804496765, -1.3286000490188599, 1.0155999660491943, -0.30140000581741333, 1.3157999515533447, 1.0306999683380127, 0.5476999878883362, -1.3350000381469727, -1.8481999635696411, 0.5407000184059143, 1.3411999940872192, -1.8451000452041626, 0.902400016784668, -0.7366999983787537, -3.022700071334839, 0.5297999978065491, -2.6798999309539795, -1.7680000066757202, 0.866599977016449, -3.4918999671936035, -2.8606998920440674, 1.2282999753952026, -2.8859000205993652, -4.057499885559082, 1.2482000589370728, -1.4914000034332275, -4.146299839019775, 0.896399974822998, 0.7473000288009644, -3.0216000080108643, 0.5091999769210815, 2.685800075531006, -1.7640999555587769, 0.832099974155426, 3.501699924468994, -2.858099937438965, 1.195199966430664, 2.9001998901367188, -4.056700229644775, 1.2294000387191772, 1.506100058555603, -4.146399974822998, 0.23420000076293945, -3.1029999256134033, -0.7889999747276306, 0.8421000242233276, -4.576200008392334, -2.761399984359741, 1.496399998664856, -3.4904000759124756, -4.926499843597412, 1.5306999683380127, -1.0099999904632568, -5.08050012588501, 0.21359999477863312, 3.105299949645996, -0.7838000059127808, 0.7958999872207642, 4.585700035095215, -2.758500099182129, 1.4530999660491943, 3.507699966430664, -4.926700115203857, 1.5125000476837158, 1.0281000137329102, -5.082099914550781 ]

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

-448.1064

null

PW91D

kJ/mol

null

-513.163416

kJ/mol

MOPAC_804/PM7_reference

Mo(VI)O4(2-) (CHAMMO)

804

-2

1

[O][Mo-2]([O])([O])[O]

3.1.0

[O-][Mo]([O-])([O-])[O-]

2024.03.5

[O][Mo]([O])([O])[O]

20240905

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

Mo(VI)O4(2-) (CHAMMO) H=-166.8 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 42, 8, 8, 8, 8 ]

[ "Mo", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.7723000049591064, 0, 0, -0.5910000205039978, 0, -1.670799970626831, -0.5900999903678894, -1.4478000402450562, 0.8345000147819519, -0.5916000008583069, 1.4464000463485718, 0.8360000252723694 ]

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

-697.8912

null

PW91D

kJ/mol

null

-719.350936

kJ/mol

MOPAC_805/PM7_reference

Mo(VI)O5 (BOWRUA)

805

0

1

[O][Mo]1([O])OCCOCCO1

3.1.0

[O-][Mo]1([O-])OCCOCCO1

2024.03.5

C1CO[Mo]([O])([O])OCCO1

20240905

[ "PM7" ]

Mo(VI)O5 (BOWRUA) H=-228.4 HR=PW91D

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

[ 42, 8, 8, 8, 8, 6, 6, 1, 1, 1, 1, 8, 6, 6, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.7055000066757202, 0, 0, -0.3353999853134155, 0, -1.6811000108718872, -0.4864000082015991, 1.776900053024292, 0.5152000188827515, -2.1057000160217285, -0.013100000098347664, 1.2486000061035156, -1.6711000204086304, 2.2678000926971436, 1.0312999486923218, -2.786400079727173, 1.19760000705719, 0.904699981212616, -1.9215999841690063, 3.177500009536743, 0.4487000107765198, -1.4731999635696411, 2.5290000438690186, 2.090100049972534, -3.188699960708618, 1.139799952507019, -0.12070000171661377, -3.6036999225616455, 1.3483999967575073, 1.6272000074386597, -0.46959999203681946, -1.7817000150680542, 0.5109999775886536, -2.7783000469207764, -1.2213000059127808, 0.8805000185966492, -1.659999966621399, -2.289599895477295, 0.9973000288009644, -3.1728999614715576, -1.1477999687194824, -0.1469999998807907, -3.6005001068115234, -1.3875999450683594, 1.5938999652862549, -1.8974000215530396, -3.1861000061035156, 0.38940000534057617, -1.4752000570297241, -2.574399948120117, 2.0524001121520996 ]

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

-955.6256

null

PW91D

kJ/mol

null

-945.094472

kJ/mol

MOPAC_806/PM7_reference

Mo(VI)O5FN(-) (AFXPCM)

806

-1

1

[Mo-](=O)(O[O])F.[O]C(=O)c1cccc(n1)C(=O)[O]

3.1.0

O=C([O-])c1cccc(C(=O)[O-])n1.O=[Mo](F)O[O-]

2024.03.5

C1=CC(=NC(=C1)C(=O)[O])C(=O)[O].[O]O[Mo](=O)F

20240905

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

Mo(VI)O5FN(-) (AFXPCM) H=-267.2 HR=PW91D

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

[ 42, 9, 8, 8, 8, 8, 8, 8, 8, 7, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9083000421524048, 0, 0, -1.6572999954223633, 0, -0.34380000829696655, -0.10159999877214432, -0.6360999941825867, 1.8402999639511108, -0.09279999881982803, 0.7922000288963318, 1.7793999910354614, 0.2784999907016754, 1.96589994430542, -0.664900004863739, 0.6182000041007996, 3.3915998935699463, -2.348599910736084, 0.25769999623298645, -2.018699884414673, -0.4887000024318695, 0.588100016117096, -3.591900110244751, -2.037600040435791, 0.524399995803833, -0.09809999912977219, -2.1552000045776367, 0.5371000170707703, 2.27620005607605, -1.888700008392334, 0.7577999830245972, 1.0525000095367432, -2.810699939727783, 1.1854000091552734, 1.0283000469207764, -4.137899875640869, 1.3831000328063965, -0.21729999780654907, -4.7434000968933105, 1.173200011253357, -1.4021999835968018, -4.030200004577637, 0.746399998664856, -1.3042999505996704, -2.7063000202178955, 0.5153999924659729, -2.4391000270843506, -1.6797000169754028, 1.3646999597549438, 1.9609999656677246, -4.668600082397461, 1.7143000364303589, -0.26489999890327454, -5.779200077056885, 1.3417999744415283, -2.380000114440918, -4.47629976272583 ]

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

-1,117.9648

null

PW91D

kJ/mol

null

-1,472.002328

kJ/mol

MOPAC_807/PM7_reference

Mo(VI)S2O2N2 (FINJOB)

807

0

1

CC1(C)CS[Mo]2([NH2]1)([O])([O])SCC([NH2]2)(C)C

3.1.0

CC1(C)CS[Mo]2([O-])([O-])([NH2+]1)[NH2+]C(C)(C)CS2

2024.03.5

CC1(C)CS[Mo]2([NH2]1)([NH2]C(C)(C)CS2)([O])[O]

20240905

[ "PM7" ]

Mo(VI)S2O2N2 (FINJOB) H=-152.1 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 ]

[ 42, 16, 16, 8, 8, 7, 7, 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 ]

[ "Mo", "S", "S", "O", "O", "N", "N", "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, 0, 0, 2.4347000122070312, 0, 0, -2.031899929046631, 0, -1.3421000242233276, -0.1979999989271164, -1.3602999448776245, 1.0018999576568604, -0.39809998869895935, 1.2878999710083008, 1.0355000495910645, 0.576200008392334, 1.5772000551223755, -1.7000000476837158, 0.43970000743865967, -1.6288000345230103, -1.7431000471115112, 2.9735000133514404, 1.2036999464035034, -1.2861000299453735, 1.9147000312805176, 2.2748000621795654, -1.5714999437332153, 1.820199966430664, 3.308000087738037, -0.4458000063896179, 2.2544000148773193, 2.986599922180176, -2.896199941635132, -1.982800006866455, -1.6403000354766846, -2.178800106048584, -0.6096000075340271, -1.9557000398635864, -2.7813000679016113, -0.34209999442100525, -1.1333999633789062, -4.0503997802734375, -0.5397999882698059, -3.454699993133545, -3.132999897003174, 3.239799976348877, 0.642799973487854, -2.1967999935150146, 3.907099962234497, 1.6690000295639038, -0.9171000123023987, 1.1467000246047974, 4.134900093078613, -0.6949999928474426, 1.4419000148773193, 2.8652000427246094, 0.4936999976634979, 2.800600051879883, 3.7385001182556152, -0.2134999930858612, 1.5069999694824219, 3.7448999881744385, -3.1547999382019043, 3.218100070953369, 3.5064001083374023, -2.8208999633789062, 2.3317999839782715, 2.2906999588012695, -3.736999988555908, -2.7634999752044678, -1.6266000270843506, -2.960700035095215, -2.283099889755249, -2.4105000495910645, -1.4428000450134277, -1.0521999597549438, -1.4048000574111938, -4.843699932098389, -0.4666999876499176, -0.05770000070333481, -3.886899948120117, 0.6628000140190125, -1.3042000532150269, -4.450200080871582, -1.3151999711990356, -3.7258999347686768, -3.859600067138672, -0.6948999762535095, -4.091899871826172, -2.2534000873565674, 0.4237000048160553, -3.727099895477295, -3.5764999389648438, -0.18019999563694, 2.2730000019073486, -1.6540000438690186, 0.505299985408783, 1.121999979019165, -2.613800048828125, 1.3431999683380127, -1.4763000011444092, -2.1951000690460205, 0.5655999779701233, -2.434999942779541, -1.1104999780654907 ]

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

-636.3864

null

PW91D

kJ/mol

null

-659.770776

kJ/mol

MOPAC_808/PM7_reference

Mo(VI)S4(2-) (AMEHEF)

808

-2

1

[S-2][Mo]([S])([S])[S]

3.1.0

[S-][Mo]([S-])([S-])[S-]

2024.03.5

[S][Mo]([S])([S])[S]

20240905

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

Mo(VI)S4(2-) (AMEHEF) H=-55.0 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 16, 16, 42, 16, 16 ]

[ "S", "S", "Mo", "S", "S" ]

[ 0, 0, 0, 3.633699893951416, 0, 0, 1.8174999952316284, 0, -1.294100046157837, 1.8260999917984009, -1.8272000551223755, -2.5743000507354736, 1.8285000324249268, 1.820199966430664, -2.585099935531616 ]

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

-230.12

null

PW91D

kJ/mol

null

-321.841648

kJ/mol

MOPAC_809/PM7_reference

Mo2(Acet)4

809

0

1

C[C]1O[Mo]234[Mo](O1)(O[C](O4)C)(O[C](O3)C)O[C](O2)C

3.1.0

C[C-]1O[Mo]234O[C-](C)O[Mo]2(O1)(O[C-](C)O3)O[C-](C)O4

2024.03.5

C[C]1O[Mo]234O[C](C)O[Mo]2(O1)(O[C](C)O3)O[C](C)O4

20240905

[ "PULAY", "PM7" ]

Mo2(Acet)4 H=-430.4 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 ]

[ 42, 42, 8, 6, 8, 6, 8, 6, 8, 6, 8, 6, 8, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.161600112915039, 0, 0, 2.1703999042510986, 0, 2.0620999336242676, 1.044800043106079, 0, 2.6940999031066895, -0.07259999960660934, -0.00019999999494757503, 2.0085999965667725, 0.9958999752998352, 0.0003000000142492354, 4.1809000968933105, -0.07259999960660934, -0.0005000000237487257, -2.0085999965667725, 1.044800043106079, -0.0007999999797903001, -2.6940999031066895, 2.1703999042510986, 0, -2.0620999336242676, 0.9959999918937683, -0.00279999990016222, -4.181000232696533, -0.07270000129938126, -2.0085999965667725, 0.00009999999747378752, 1.044700026512146, -2.6940999031066895, 0.0003000000142492354, 2.170300006866455, -2.0620999336242676, 0.00009999999747378752, 0.9958000183105469, -4.1809000968933105, 0.00139999995008111, -0.07270000129938126, 2.008500099182129, -0.00039999998989515007, 1.044700026512146, 2.6940999031066895, -0.000699999975040555, 2.170300006866455, 2.0620999336242676, -0.00019999999494757503, 0.9958000183105469, 4.1809000968933105, -0.002199999988079071, 0.4456999897956848, -0.9071000218391418, 4.532899856567383, 0.4474000036716461, 0.9089000225067139, 4.532599925994873, 2.0302000045776367, -0.0005000000237487257, 4.601900100708008, 2.0292999744415283, 0.04340000078082085, -4.601900100708008, 0.40529999136924744, 0.8784000277519226, -4.53380012512207, 0.48919999599456787, -0.935699999332428, -4.531799793243408, 2.0295000076293945, -4.601900100708008, -0.031099999323487282, 0.4172999858856201, -4.533100128173828, -0.8881000280380249, 0.47600001096725464, -4.532199859619141, 0.9269000291824341, 2.0295000076293945, 4.6020002365112305, 0.03020000085234642, 0.4171999990940094, 4.533299922943115, 0.8871999979019165, 0.47609999775886536, 4.531899929046631, -0.9279000163078308 ]

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

-1,800.7936

null

NIST

kJ/mol

null

-1,564.757382

kJ/mol

MOPAC_810/PM7_reference

Mo2Br6O2(2-) (BELWEU)

810

-2

3

[O][Mo-2]O[Mo](Br)(Br)Br.[Br].[Br].[Br]

3.1.0

Br.Br.Br.[O-][Mo]O[Mo](Br)(Br)Br

2024.03.5

[O][Mo]O[Mo](Br)(Br)Br.[Br].[Br].[Br]

20240905

[ "CHARGE=-2", "UHF", "XYZ", "TRIPLET", "PULAY", "PM7" ]

Mo2Br6O2(2-) (BELWEU) H=-256.3 HR=PW91D

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

[ 42, 35, 35, 35, 8, 42, 35, 35, 35, 8 ]

[ "Mo", "Br", "Br", "Br", "O", "Mo", "Br", "Br", "Br", "O" ]

[ 0.04010000079870224, 0.059700001031160355, -0.0722000002861023, 2.5107998847961426, -0.07530000060796738, 0.4553000032901764, 0.47119998931884766, 2.528700113296509, -0.6669999957084656, -2.414299964904785, 0.5924999713897705, -0.37540000677108765, 0.09009999781847, -1.0860999822616577, -1.3092999458312988, -0.4936999976634979, -0.7524999976158142, 2.1638998985290527, -2.8912999629974365, -0.6662999987602234, 2.76419997215271, -0.7498999834060669, -3.1373000144958496, 1.4279999732971191, 1.506100058555603, -1.3610999584197998, 3.4755001068115234, -0.20659999549388885, 0.9366999864578247, 2.063199996948242 ]

[ 1, 5, 1, 1, 10, 1, 6, 8, 1, 6, 10, 1, 6, 7, 1, 6, 9, 1 ]

-1,072.3592

null

PW91D

kJ/mol

null

-1,081.96148

kJ/mol

MOPAC_811/PM7_reference

Mo2C17 (ALLCPM10)

811

0

1

[CH]1C=CC=C1.[CH]1C=CC=C1.[O][C][Mo](C([Mo]([C][O])[C][O])([CH2])[CH2])[C][O]

3.1.0

[CH2-]C([CH2-])([Mo]([C-2][O-])[C-2][O-])[Mo]([C-2][O-])[C-2][O-].c1cc[cH-]c1.c1cc[cH-]c1

2024.03.5

[CH2]C([CH2])([Mo]([C][O])[C][O])[Mo]([C][O])[C][O].C1=C[CH]C=C1.C1=C[CH]C=C1

20240905

[ "XYZ", "OPT", "PM7" ]

Mo2C17 (ALLCPM10) H=-60.9 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 ]

[ 42, 42, 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, 8, 8, 8, 8 ]

[ "Mo", "Mo", "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", "O", "O", "O", "O" ]

[ -0.18150000274181366, -0.05130000039935112, -0.10270000249147415, 3.160099983215332, 0.08489999920129776, -0.07010000199079514, -1.2303999662399292, 1.6220999956130981, -0.3675000071525574, 0.6327999830245972, 1.3848999738693237, -1.707800030708313, 1.4895000457763672, 0.2773999869823456, -1.44350004196167, -1.3134000301361084, -2.2214999198913574, -0.9801999926567078, 0.5044000148773193, 0.9689000248908997, 1.4199999570846558, 4.198699951171875, -1.3831000328063965, -0.9265999794006348, 2.4665000438690186, -1.4176000356674194, 0.9722999930381775, -2.258699893951416, -1.2899999618530273, -0.4569999873638153, -0.4580000042915344, -2.620500087738037, 0.08160000294446945, -0.890500009059906, -1.9728000164031982, 1.281499981880188, -2.0220000743865967, -1.1619000434875488, 0.9611999988555908, 3.851799964904785, 1.3651000261306763, 1.930899977684021, 3.4488000869750977, 2.41129994392395, 1.042199969291687, 4.3225998878479, 2.414400100708008, -0.07680000364780426, 5.249199867248535, 1.3410999774932861, 0.08590000122785568, 4.984600067138672, 0.7110999822616577, 1.3569999933242798, 2.352400064468384, -0.6452000141143799, -2.100800037384033, -3.108099937438965, -0.8970999717712402, -0.983299970626831, -1.2883000373840332, -2.5927999019622803, -1.9845000505447388, 0.32440000772476196, -3.353300094604492, 0.024700000882148743, -0.5103999972343445, -2.174999952316284, 2.2669999599456787, -2.6738998889923096, -0.6802999973297119, 1.6638000011444092, 3.453000068664551, 1.1996999979019165, 2.9159998893737793, 2.672300100326538, 3.1249001026153564, 1.2440999746322632, 4.319799900054932, 3.124500036239624, -0.8781999945640564, 6.105999946594238, 1.1550999879837036, -0.5335999727249146, 5.61899995803833, -0.0010999999940395355, 1.8476999998092651, 0.9154000282287598, 2.391700029373169, -1.4129999876022339, 0.11169999837875366, 1.4263999462127686, -2.664400100708008, 2.8777999877929688, -0.3215999901294708, -2.999500036239624, 2.0752999782562256, -1.6904000043869019, -2.208400011062622, 4.751299858093262, -2.265000104904175, -1.4484000205993652, 2.1445000171661377, -2.3303000926971436, 1.6390000581741333, -1.7928999662399292, 2.6275999546051025, -0.5335999727249146, 0.8226000070571899, 1.575700044631958, 2.374500036239624 ]

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

-254.8056

null

PW91D

kJ/mol

null

-63.224424

kJ/mol

MOPAC_812/PM7_reference

Mo2O6

812

0

1

[O][Mo]1([O])O[Mo](O1)([O])[O]

3.1.0

[O-][Mo]1([O-])O[Mo]([O-])([O-])O1

2024.03.5

[O][Mo]1([O])O[Mo]([O])([O])O1

20240905

[ "PM7" ]

Mo2O6 H=-271.0 HR=LBLH1988

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

[ 42, 42, 8, 8, 8, 8, 8, 8 ]

[ "Mo", "Mo", "O", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 3.0295000076293945, 0, 0, 1.4119999408721924, 0, -1.253100037574768, 1.6176999807357788, -0.017799999564886093, 1.2529000043869019, -0.8655999898910522, 1.354699969291687, -0.5702999830245972, -0.8982999920845032, -1.319000005722046, -0.6021999716758728, 3.8947999477386475, 1.3472000360488892, 0.5881999731063843, 3.928999900817871, -1.32669997215271, 0.5831999778747559 ]

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

-1,133.864

null

LBLH1988

kJ/mol

null

-1,041.200952

kJ/mol

MOPAC_813/PM7_reference

Nb(Cp)(CO)4 (CPNBCO01)

813

0

1

O=[C][Nb](C1C=CC=C1)([C]=O)([C]=O)[C]=O

3.1.0

O=[C-][Nb]([C-]=O)([C-]=O)([C-]=O)C1C=CC=C1

2024.03.5

C1=CC(C=C1)[Nb]([C]=O)([C]=O)([C]=O)[C]=O

20240905

[ "PULAY", "PM7" ]

Nb(Cp)(CO)4 (CPNBCO01) H=-121.0 HR=PW91D

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

[ 41, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 8 ]

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

[ 0, 0, 0, 2.02020001411438, 0, 0, 0.620199978351593, 0, -1.9610999822616577, 3.038800001144409, 0.5073999762535095, 0.24889999628067017, -1.0089000463485718, 1.5805000066757202, 1.3358999490737915, -2.102299928665161, 0.6439999938011169, 1.2963999509811401, -2.6670000553131104, 0.6783000230789185, 0.0012000000569969416, 0.6444000005722046, -1.482699990272522, 1.2615000009536743, -0.7522000074386597, -1.7382999658584595, -0.7523999810218811, -0.9366999864578247, 2.206899881362915, 0.023800000548362732, -1.955399990081787, 1.628000020980835, -0.7800999879837036, 0.6371999979019165, -1.9348000288009644, 2.33240008354187, -1.6782000064849854, -2.3845999240875244, -1.0325000286102295, -0.5600000023841858, 1.9794000387191772, 2.2388999462127686, -2.4965999126434326, 0.11339999735355377, 2.1470000743865967, -3.5288000106811523, 0.12520000338554382, -0.323199987411499, -0.36890000104904175, 3.0957000255584717, -0.21220000088214874, -2.2100000381469727, 1.930400013923645, -1.780500054359436, 0.5633999705314636, 0.5011000037193298, -3.007699966430664 ]

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

-506.264

null

PW91D

kJ/mol

null

-259.780376

kJ/mol

MOPAC_814/PM7_reference

Nb(Cp)2CS (CPNBCS)

814

0

1

[O][C][Nb](C1C=CC=C1)C1[CH]C=C[CH]1.[SH]

3.1.0

[O-][C-2][Nb](C1C=CC=C1)C1[CH-]C=C[CH-]1.[SH-]

2024.03.5

C1=C[CH]C([CH]1)[Nb]([C][O])C2C=CC=C2.[SH]

20240905

[ "PULAY", "PM7" ]

Nb(Cp)2CS (CPNBCS) H=11.7 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 ]

[ 41, 16, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1 ]

[ "Nb", "S", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "H" ]

[ 0, 0, 0, 2.4876999855041504, 0, 0, -0.07769999653100967, 0, -2.4691998958587646, 0.7835000157356262, -1.0981999635696411, -2.20740008354187, 0.125900000333786, -1.5583000183105469, 1.1791000366210938, -1.256700038909912, -1.5570000410079956, -1.1904000043869019, -1.3588999509811401, -0.27630001306533813, -1.854099988937378, -1.2582000494003296, 0.725600004196167, 1.8224999904632568, 0.09130000323057175, 0.7889999747276306, 2.352099895477295, 0.7871999740600586, 1.8198000192642212, 1.6642999649047852, -0.0674000009894371, 2.3724000453948975, 0.6736999750137329, -1.3529000282287598, 1.7122000455856323, 0.7699999809265137, 0.08839999884366989, -2.5048999786376953, 1.8566999435424805, 0.12620000541210175, 0.8217999935150146, -3.1373000144958496, 1.7719000577926636, -1.2402000427246094, -2.627000093460083, 0.4392000138759613, -3.0420000553131104, -1.174399971961975, -2.0908000469207764, -2.1596999168395996, -0.852400004863739, -2.2818000316619873, 0.24869999289512634, -2.074899911880493, -2.095400094985962, 0.23669999837875366, 2.3052000999450684, 0.43209999799728394, 0.2955999970436096, 3.2504000663757324, 1.776900053024292, 2.1803998947143555, 1.9168000221252441, 0.14149999618530273, 3.2386999130249023, 0.06589999794960022, -2.273200035095215, 2.072200059890747, 0.3231000006198883, 0.09449999779462814, -2.043600082397461, -1.399999976158142, 2.9486000537872314, 1.002500057220459, -0.776199996471405 ]

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

48.9528

null

PW91D

kJ/mol

null

45.860824

kJ/mol

MOPAC_815/PM7_reference

Nb(Cp)2S2Cl (BAPKUY)

815

0

1

C1=CC(C=C1)[Nb]C1C=CC=C1.[S][S].[Cl]

3.1.0

C1=CC([Nb]C2C=CC=C2)C=C1.[Cl-].[S-][S-]

2024.03.5

C1=CC(C=C1)[Nb]C2C=CC=C2.[S][S].[Cl]

20240905

[ "PM7" ]

Nb(Cp)2S2Cl (BAPKUY) H=-7.4 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 ]

[ 41, 17, 16, 16, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.454900026321411, 0, 0, 0.5397999882698059, 0, -2.4449000358581543, -1.4921000003814697, -0.004800000227987766, -2.028599977493286, 0.9228000044822693, -2.1975998878479004, 0.7806000113487244, -1.2897000312805176, -1.9917000532150269, 0.10159999877214432, -1.18340003490448, -1.4627000093460083, 1.4335999488830566, 0.20059999823570251, -1.57260000705719, 1.8423999547958374, 0.031099999323487282, -2.414099931716919, -0.3102000057697296, 0.2206999957561493, 1.586400032043457, 1.8245999813079834, 0.9190999865531921, 2.211199998855591, 0.7454000115394592, 0.005900000222027302, 2.4163999557495117, -0.32829999923706055, -1.3037999868392944, 1.9844000339508057, 0.10859999805688858, -1.1698999404907227, 1.4658000469207764, 1.4417999982833862, 1.955299973487854, -2.5374999046325684, 0.8288000226020813, -2.2167000770568848, -2.2648000717163086, -0.39969998598098755, -2.0144999027252197, -1.2374999523162842, 2.0924999713897705, 0.5781000256538391, -1.3883999586105347, 2.839900016784668, 0.25459998846054077, -2.982800006866455, -1.2089999914169312, 0.6182000041007996, 1.409600019454956, 2.815700054168701, 1.9500999450683594, 2.5580999851226807, 0.774399995803833, 0.20669999718666077, 2.9832000732421875, -1.2337000370025635, -2.240999937057495, 2.240000009536743, -0.38280001282691956, -1.986899971961975, 1.2384999990463257, 2.1171998977661133 ]

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

-30.9616

null

PW91D

kJ/mol

null

61.35836

kJ/mol

MOPAC_816/PM7_reference

Nb(Cp)Cl2N (JIYMAF10)

816

0

1

C[N][Nb](C1C=CC=C1)(Cl)Cl

3.1.0

C[N-][Nb](Cl)(Cl)C1C=CC=C1

2024.03.5

C[N][Nb](C1C=CC=C1)(Cl)Cl

20240905

[ "PM7" ]

Nb(Cp)Cl2N (JIYMAF10) H=-29.7 HR=PW91D

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

[ 41, 17, 17, 6, 7, 6, 6, 1, 1, 1, 1, 1, 6, 6, 1, 1, 1, 6 ]

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

[ 0, 0, 0, 2.361599922180176, 0, 0, -1.4843000173568726, 1.8535000085830688, 0, -0.7181000113487244, -1.8436000347137451, -0.8690000176429749, -0.2833000123500824, -0.4339999854564667, 1.7186000347137451, 0.4016000032424927, -1.6639000177383423, -1.8127000331878662, 0.04479999840259552, -0.6705999970436096, -2.728100061416626, -1.1092000007629395, -1.9056999683380127, 2.98580002784729, -0.6941999793052673, -0.3346000015735626, 3.7558000087738037, -0.8978999853134155, -2.772900104522705, -0.3167000114917755, 1.2949999570846558, -2.276900053024292, -1.830299973487854, 0.6531999707221985, -0.30309998989105225, -3.537400007247925, -1.7998000383377075, -0.9713000059127808, -1.371000051498413, -1.2994999885559082, -0.24629999697208405, -2.4586000442504883, 0.6133000254631042, -1.4895000457763672, 3.3115999698638916, -2.821899890899658, -0.9860000014305115, -1.011299967765808, -1.84089994430542, 0.4864000082015991, -3.0360000133514404, -0.3693000078201294, -1.082800030708313, 2.9995999336242676 ]

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

-124.2648

null

PW91D

kJ/mol

null

-274.1566

kJ/mol

MOPAC_817/PM7_reference

Nb(IV)(Cp)2S2 (HUNSEO)

817

0

2

C1CS[Nb](SC1)(C1[CH]C=C[CH]1)C1[CH]C=C[CH]1

3.1.0

C1=C[CH-]C([Nb]2(C3[CH-]C=C[CH-]3)SCCCS2)[CH-]1

2024.03.5

C1CS[Nb](C2[CH]C=C[CH]2)(C3[CH]C=C[CH]3)SC1

20240905

[ "UHF", "PM7" ]

Nb(IV)(Cp)2S2 (HUNSEO) H=18.6 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 ]

[ 41, 16, 16, 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, 6 ]

[ "Nb", "S", "S", "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", "C" ]

[ 0, 0, 0, 2.4235000610351562, 0, 0, -0.1738000065088272, 0, -2.402600049972534, 0.03970000147819519, 2.412400007247925, -0.241799995303154, 2.591099977493286, 0.5461000204086304, -2.7792000770568848, 1.194700002670288, 1.0038000345230103, -3.1661999225616455, -1.3387999534606934, 1.9972000122070312, -0.2624000012874603, -1.652899980545044, 1.4634000062942505, 1.0262000560760498, -0.4778999984264374, 1.5717999935150146, 1.8518999814987183, 0.554099977016449, 2.1703999042510986, 1.0750000476837158, -1.5547000169754028, -1.621399998664856, 0.9114000201225281, -0.37209999561309814, -1.718000054359436, 1.7259000539779663, 0.6902999877929688, -2.2023000717163086, 0.9054999947547913, 0.18160000443458557, -2.3896000385284424, -0.4212000072002411, -1.215499997138977, -2.044300079345703, -0.4153999984264374, 4.142099857330322, 0.983299970626831, -1.3157999515533447, 2.7532999515533447, 2.093100070953369, -1.242400050163269, 2.683000087738037, -0.5602999925613403, -2.852400064468384, 3.3096001148223877, 0.9254000186920166, -3.5446999073028564, 1.027400016784668, 0.8765000104904175, -4.255899906158447, 1.0318000316619873, 2.069499969482422, -2.9363999366760254, 0.5210000276565552, 3.011399984359741, -1.0012999773025513, -2.0478999614715576, 2.2076001167297363, -1.055400013923645, -2.640000104904175, 1.1921000480651855, 1.3734999895095825, -0.4341999888420105, 1.3651000261306763, 2.9110000133514404, 1.5115000009536743, 2.5113000869750977, 1.4508999586105347, -2.5550999641418457, -1.433500051498413, 1.2767000198364258, -0.33390000462532043, -1.587399959564209, 2.797600030899048, 1.6641000509262085, -2.5257999897003174, 1.256700038909912, 0.7046999931335449, -2.883500099182129, -1.2316999435424805, -1.9178999662399292, -2.2481000423431396, -1.2163000106811523, 3.038100004196167, 1.0419000387191772, -1.413100004196167 ]

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

77.8224

null

PW91D

kJ/mol

null

152.623952

kJ/mol

MOPAC_818/PM7_reference

Nb(IV)Cl4N2 (CYANBA)

818

0

2

C[C][N][Nb]([N][C]C)(Cl)(Cl)(Cl)Cl

3.1.0

C[C-2][N-][Nb](Cl)(Cl)(Cl)(Cl)[N-][C-2]C

2024.03.5

C[C][N][Nb]([N][C]C)(Cl)(Cl)(Cl)Cl

20240905

[ "UHF", "PM7" ]

Nb(IV)Cl4N2 (CYANBA) H=-104.4 HR=PW91D

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

[ 41, 17, 17, 17, 7, 6, 6, 1, 1, 1, 17, 7, 6, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3761000633239746, 0, 0, -1.9342999458312988, 0, -1.3996000289916992, -1.1261999607086182, 1.605299949645996, 1.2825000286102295, 0.538100004196167, 1.551800012588501, -1.294100046157837, 0.629800021648407, 2.6082000732421875, -1.7799999713897705, 0.7427999973297119, 3.9091999530792236, -2.3654000759124756, 0.39320001006126404, 3.931299924850464, -3.41729998588562, 1.7893999814987183, 4.278900146484375, -2.356300115585327, 0.1363999992609024, 4.657700061798096, -1.8076000213623047, 0.12099999934434891, -1.5108000040054321, 1.7799999713897705, 0.2685000002384186, -1.5844999551773071, -1.3236000537872314, 0.3747999966144562, -2.6268999576568604, -1.8367999792099, 0.5052000284194946, -3.909600019454956, -2.4572999477386475, 0.0640999972820282, -3.925299882888794, -3.4755001068115234, 1.5672999620437622, -4.216700077056885, -2.558500051498413, -0.005100000184029341, -4.704599857330322, -1.8712999820709229 ]

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

-436.8096

null

PW91D

kJ/mol

null

-576.417128

kJ/mol

MOPAC_819/PM7_reference

Nb(V)Cl3N2O (ACYNNB10)

819

0

1

C[C][N][Nb]([N][C]C)(Cl)(Cl)(Cl)[O]

3.1.0

C[C-2][N-][Nb]([O-])(Cl)(Cl)(Cl)[N-][C-2]C

2024.03.5

C[C][N][Nb]([N][C]C)([O])(Cl)(Cl)Cl

20240905

[ "PULAY", "PM7" ]

Nb(V)Cl3N2O (ACYNNB10) H=-138.1 HR=PW91D

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

[ 41, 17, 17, 17, 8, 7, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3526999950408936, 0, 0, -0.5353999733924866, 0, -2.3176000118255615, -0.5328999757766724, 0.7846999764442444, 2.1775999069213867, -0.2757999897003174, -1.688099980354309, 0.2930000126361847, -2.0920000076293945, 0.5011000037193298, -0.09070000052452087, 0.30169999599456787, 2.216200113296509, -0.400299996137619, -3.2297000885009766, 0.7172999978065491, -0.15489999949932098, -4.635300159454346, 0.9857000112533569, -0.23190000653266907, 1.235700011253357, 2.8929998874664307, -0.5529999732971191, 2.3879001140594482, 3.7249999046325684, -0.7405999898910522, -5.209799766540527, 0.40639999508857727, 0.521399974822998, -4.862599849700928, 2.0576000213623047, -0.054999999701976776, -5.052700042724609, 0.7264000177383423, -1.2278000116348267, 2.408099889755249, 4.580999851226807, -0.037700001150369644, 2.4460999965667725, 4.135799884796143, -1.768399953842163, 3.3266000747680664, 3.1470000743865967, -0.5728999972343445 ]

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

-577.8104

null

PW91D

kJ/mol

null

-730.919696

kJ/mol

MOPAC_820/PM7_reference

Nb(V)Cl4O2 (WIGKIG)

820

0

1

C1CCCO1.Cc1cccc(c1O[Nb](Cl)(Cl)(Cl)Cl)C

3.1.0

C1CCOC1.Cc1cccc(C)c1O[Nb](Cl)(Cl)(Cl)Cl

2024.03.5

CC1=C(C(=CC=C1)C)O[Nb](Cl)(Cl)(Cl)Cl.C1CCOC1

20240905

[ "PULAY", "PM7" ]

Nb(V)Cl4O2 (WIGKIG) H=-244.9 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 ]

[ 41, 17, 8, 8, 6, 6, 6, 6, 6, 6, 6, 17, 17, 17, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Nb", "Cl", "O", "O", "C", "C", "C", "C", "C", "C", "C", "Cl", "Cl", "Cl", "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, 2.3152999877929688, 0, 0, 0.25920000672340393, 0, -1.850100040435791, -0.5672000050544739, 0.05180000141263008, 2.1342999935150146, -0.492900013923645, -0.08089999854564667, -2.981800079345703, -0.9488000273704529, 1.1083999872207642, -3.5645999908447266, -1.6512000560760498, 1.0074000358581543, -4.767099857330322, -1.8869999647140503, -0.23720000684261322, -5.34689998626709, -0.7006000280380249, 2.4244000911712646, -2.9217000007629395, -1.9026000499725342, 0.01209999993443489, 2.686300039291382, -1.7620999813079834, 0.18050000071525574, 4.198599815368652, -0.013399999588727951, -2.224100112915039, 0.7184000015258789, -2.2876999378204346, -0.11590000241994858, -0.49630001187324524, -0.09520000219345093, 2.2472000122070312, 0.6105999946594238, 0.4323999881744385, 0.051600001752376556, 3.1802000999450684, -0.7232999801635742, -1.3467999696731567, -3.535599946975708, -1.4294999837875366, -1.4040000438690186, -4.738500118255615, -0.3077000081539154, -0.211899995803833, 4.492400169372559, -0.24889999628067017, -2.5801000595092773, -2.8568999767303467, -2.0211000442504883, 1.909500002861023, -5.25, -2.437999963760376, -0.2985999882221222, -6.2835001945495605, 0.3165000081062317, 2.4992001056671143, -2.5048000812530518, -1.4020999670028687, 2.594099998474121, -2.0871999263763428, -0.8228999972343445, 3.2639000415802, -3.619999885559082, -2.4458999633789062, 0.8431000113487244, 2.200000047683716, -2.3201000690460205, -0.9686999917030334, 2.391700029373169, -1.9599000215530396, 1.2240999937057495, 4.505300045013428, -2.4784998893737793, -0.44999998807907104, 4.751500129699707, 0.9035999774932861, 1.051800012588501, 3.140199899673462, 1.1607999801635742, -0.7407000064849854, 2.9284000396728516, -1.6269999742507935, -2.3696000576019287, -5.1996002197265625, 0.11580000072717667, 0.3732999861240387, 5.325900077819824, -0.23499999940395355, -1.2757999897003174, 4.7846999168396, 0.7649999856948853, -2.463200092315674, -2.4419000148773193, -0.9121999740600586, -2.846100091934204, -2.0160000324249268, -0.22040000557899475, -3.4482998847961426, -3.5295000076293945 ]

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

-1,024.6616

null

PW91D

kJ/mol

null

-1,051.393176

kJ/mol

MOPAC_821/PM7_reference

Nb(V)Cl5N (CFNTNB)

821

0

1

[CH][N][Nb](Cl)(Cl)(Cl)(Cl)Cl

3.1.0

[CH-2][N-][Nb](Cl)(Cl)(Cl)(Cl)Cl

2024.03.5

[CH][N][Nb](Cl)(Cl)(Cl)(Cl)Cl

20240905

[ "PULAY", "PM7" ]

Nb(V)Cl5N (CFNTNB) H=-132.1 HR=PW91D

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

[ 41, 7, 17, 17, 17, 17, 1, 6, 17 ]

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

[ 0, 0, 0, 2.183000087738037, 0, 0, 0.47909998893737793, 0, -2.2857000827789307, -2.276900053024292, 0.0006000000284984708, 0.025200000032782555, 0.49149999022483826, 0, 2.2834999561309814, 0.4749999940395355, -2.286400079727173, 0.0015999999595806003, 4.393799781799316, -0.008500000461935997, -0.006099999882280827, 3.3403000831604004, -0.004000000189989805, -0.0038999998942017555, 0.4745999872684479, 2.28629994392395, 0.0007999999797903001 ]

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

-552.7064

null

PW91D

kJ/mol

null

-663.130528

kJ/mol

MOPAC_822/PM7_reference

Nb(V)Cl5N (NUYDAM)

822

0

1

ClC([C][N][Nb](Cl)(Cl)(Cl)(Cl)Cl)(Cl)Cl

3.1.0

ClC(Cl)(Cl)[C-2][N-][Nb](Cl)(Cl)(Cl)(Cl)Cl

2024.03.5

[C](C(Cl)(Cl)Cl)[N][Nb](Cl)(Cl)(Cl)(Cl)Cl

20240905

[ "PULAY", "PM7" ]

Nb(V)Cl5N (NUYDAM) H=-140.9 HR=PW91D

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

[ 41, 17, 17, 7, 6, 17, 17, 6, 17, 17, 17, 17 ]

[ "Nb", "Cl", "Cl", "N", "C", "Cl", "Cl", "C", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.2767999172210693, 0, 0, -0.5221999883651733, 0, -2.2774999141693115, -2.2000999450683594, -0.00039999998989515007, -0.007899999618530273, -4.798399925231934, -0.00419999985024333, -0.01720000058412552, -5.362500190734863, 1.6552000045776367, -0.07079999893903732, -5.36460018157959, -0.7910000085830688, 1.4438999891281128, -3.3582000732421875, -0.002300000051036477, -0.01209999993443489, -0.5299000144004822, 0.00039999998989515007, 2.2748000621795654, -5.35260009765625, -0.8794000148773193, -1.4320000410079956, -0.5131999850273132, 2.2783000469207764, -0.0003000000142492354, -0.5116999745368958, -2.278599977493286, -0.0010000000474974513 ]

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

-589.5256

null

PW91D

kJ/mol

null

-713.698352

kJ/mol

MOPAC_823/PM7_reference

Nb(V)F6(-) (JIYBUO)

823

-1

1

F[Nb-](F)(F)(F)(F)F

3.1.0

F[Nb](F)(F)(F)(F)F

2024.03.5

F[Nb](F)(F)(F)(F)F

20240905

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

Nb(V)F6(-) (JIYBUO) H=-552.5 HR=PW91D

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

[ 41, 9, 9, 9, 9, 9, 9 ]

[ "Nb", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.850100040435791, 0, 0, 0.43790000677108765, 0, -1.7980999946594238, 0.12409999966621399, -1.294700026512146, 1.31659996509552, 0.11900000274181366, 1.2210999727249146, 1.3853000402450562, -1.248900055885315, 1.2913000583648682, -0.4429999887943268, -1.3047000169754028, -1.229200005531311, -0.4596000015735626 ]

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

-2,311.66

null

PW91D

kJ/mol

null

-2,213.35692

kJ/mol

MOPAC_824/PM7_reference

Nb(V)S4(3-) (JUMNAG)

824

-3

1

[S][Nb-3]([S])([S])[S]

3.1.0

[S-][Nb]([S-])([S-])[S-]

2024.03.5

[S][Nb]([S])([S])[S]

20240905

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

Nb(V)S4(3-) (JUMNAG) H=66.8 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 41, 16, 16, 16, 16 ]

[ "Nb", "S", "S", "S", "S" ]

[ 0, 0, 0, 2.3322999477386475, 0, 0, -0.7770000100135803, 0, -2.1989998817443848, -0.7766000032424927, -1.9050999879837036, 1.0982999801635742, -0.7789000272750854, 1.9035999774932861, 1.0995999574661255 ]

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

279.4912

null

PW91D

kJ/mol

null

225.136856

kJ/mol

MOPAC_825/PM7_reference

NbS3Br3 (CANBEY)

825

0

1

C1CCCS1.C1CCCS1.[S][Nb](Br)(Br)Br

3.1.0

C1CCSC1.C1CCSC1.[S-][Nb](Br)(Br)Br

2024.03.5

C1CCSC1.C1CCSC1.[S][Nb](Br)(Br)Br

20240905

[ "PULAY", "PM7" ]

NbS3Br3 (CANBEY) H=-122.9 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 ]

[ 41, 35, 16, 35, 16, 16, 6, 6, 6, 6, 35, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.495800018310547, 0, 0, -0.3659999966621399, 0, -2.1282999515533447, -1.0061999559402466, -2.194000005722046, 0.6455000042915344, -3.632499933242798, 0, 0.0003000000142492354, 0.44339999556541443, -0.00009999999747378752, 3.1354000568389893, -4.536799907684326, -1.26419997215271, -0.998199999332428, -5.297599792480469, -0.49900001287460327, -2.076900005340576, 1.662500023841858, -1.284000039100647, 3.670599937438965, 2.9663000106811523, -0.5468000173568726, 3.957900047302246, -1.010599970817566, 2.1916000843048096, 0.6532999873161316, -4.479400157928467, 1.4534000158309937, -0.7623000144958496, 1.4896999597549438, 1.4407000541687012, 3.6380999088287354, -5.666500091552734, 0.8956000208854675, -1.5401999950408936, 2.641200065612793, 0.8705999851226807, 4.460299968719482, -3.815999984741211, -1.9811999797821045, -1.4230999946594238, -5.212800025939941, -1.8285000324249268, -0.33480000495910645, -4.677599906921387, -0.4007999897003174, -2.9907000064849854, -6.204500198364258, -1.0490000247955322, -2.3879001140594482, 1.7757999897003174, -2.0446999073028564, 2.8815999031066895, 1.2697999477386475, -1.7954000234603882, 4.565899848937988, 3.59660005569458, -0.49470001459121704, 3.0480000972747803, 3.571700096130371, -1.0943000316619873, 4.7042999267578125, -3.769200086593628, 1.9845999479293823, -1.4184999465942383, -4.782299995422363, 2.1561999320983887, 0.03009999915957451, 1.8481999635696411, 1.9688999652862549, 2.7390999794006348, 0.8737000226974487, 2.1526999473571777, 4.211699962615967, -5.942699909210205, 1.5694999694824219, -2.372299909591675, -6.563000202178955, 0.8299000263214111, -0.8930000066757202, 3.533900022506714, 1.5200999975204468, 4.387499809265137, 2.3770999908447266, 0.8411999940872192, 5.535799980163574 ]

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

-514.2136

null

PW91D

kJ/mol

null

-488.81672

kJ/mol

MOPAC_826/PM7_reference

Ni complex (Square, 2S and 2N)

826

1

3

C[C]1C(C)[S]2[Ni+]3(N1O)N([O])[C](C([S]3CCC2)C)C

3.1.0

C[C-]1C(C)[S+]2CCC[S+]3C(C)[C-](C)N(O)[Ni]23N1[O-]

2024.03.5

CC1[C](C)N(O)[Ni]23N([C](C)C(C)[S]2CCC[S]13)[O]

20240905

[ "UHF", "CHARGE=1", "SHIFT=80", "TRIPLET", "RELSCF=100", "PM7" ]

Ni complex (Square, 2S and 2N) H=72.1 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 ]

[ 28, 16, 16, 7, 7, 8, 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, 8 ]

[ "Ni", "S", "S", "N", "N", "O", "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", "O" ]

[ 0, 0, 0, 2.198499917984009, 0, 0, -0.13269999623298645, 0, -2.195199966430664, 0.1776999980211258, 0.11860000342130661, 1.9149999618530273, -1.9255000352859497, 0.04410000145435333, -0.05270000174641609, -2.608599901199341, 0.3944000005722046, 1.0334999561309814, 1.3008999824523926, -0.11259999871253967, 2.5606000423431396, 2.526400089263916, -0.5120000243186951, 1.7752000093460083, 2.7302000522613525, -1.465499997138977, -1.0062999725341797, 2.3394999504089355, -1.2843999862670898, -2.472399950027466, 0.8537999987602234, -1.4596999883651733, -2.782599925994873, -1.9215999841690063, -0.567300021648407, -2.3940999507904053, -2.651599884033203, -0.2257000058889389, -1.113700032234192, 1.4280999898910522, -0.025499999523162842, 4.042900085449219, 3.78439998626709, 0.18790000677108765, 2.262700080871582, -2.5220999717712402, 0.1348000019788742, -3.6001999378204346, -4.139699935913086, -0.22529999911785126, -1.1344000101089478, -1.812600016593933, 0.5049999952316284, 1.9766000509262085, 2.664799928665161, -1.6201000213623047, 1.8392000198364258, 3.8362998962402344, -1.5460000038146973, -0.9240000247955322, 2.33870005607605, -2.4168999195098877, -0.6021000146865845, 2.9035000801086426, -2.0469000339508057, -3.0706000328063965, 2.725600004196167, -0.3208000063896179, -2.877000093460083, 0.7121999859809875, -1.535099983215332, -3.8833000659942627, 0.4713999927043915, -2.4131999015808105, -2.3742001056671143, -1.9490000009536743, -1.6739000082015991, -2.550800085067749, 2.158099889755249, -0.732200026512146, 4.455599784851074, 1.7131999731063843, 0.9911999702453613, 4.360899925231934, 0.4569000005722046, -0.2312999963760376, 4.538099765777588, 4.666200160980225, -0.041099999099969864, 1.6490999460220337, 3.67930006980896, 1.2831000089645386, 2.2939999103546143, 4.038400173187256, -0.12269999831914902, 3.2909998893737793, -1.9672000408172607, -0.05829999968409538, -4.52839994430542, -2.5822999477386475, 1.2264000177383423, -3.4735000133514404, -3.555000066757202, -0.2085999995470047, -3.78410005569458, -4.556600093841553, -1.0556000471115112, -1.7188999652862549, -4.539599895477295, 0.7178999781608582, -1.5405000448226929, -4.551799774169922, -0.3109000027179718, -0.10769999772310257, -0.8141999840736389, 0.49059998989105225, 2.7077999114990234 ]

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

301.6664

null

PW91D

kJ/mol

null

429.71772

kJ/mol

MOPAC_827/PM7_reference

Ni(II)(CN)4

827

-2

1

N#C[Ni-2](C#N)(C#N)C#N

3.1.0

N#C[Ni](C#N)(C#N)C#N

2024.03.5

C(#N)[Ni](C#N)(C#N)C#N

20240905

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

Ni(II)(CN)4 H=99.1 HR=PW91D

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

[ 28, 6, 6, 6, 6, 7, 7, 7, 7 ]

[ "Ni", "C", "C", "C", "C", "N", "N", "N", "N" ]

[ 0, 0, 0, 1.955399990081787, 0, 0, -1.955399990081787, 0, -0.002099999925121665, 0.0007999999797903001, -1.0254000425338745, -1.6649999618530273, -0.000699999975040555, 1.0198999643325806, 1.6683000326156616, -3.1284000873565674, 0.00039999998989515007, -0.004399999976158142, 3.1284000873565674, 0.00039999998989515007, -0.00039999998989515007, -0.0010999999940395355, 1.6299999952316284, 2.670099973678589, 0.001500000013038516, -1.642799973487854, -2.662400007247925 ]

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

414.6344

null

PW91D

kJ/mol

null

549.52656

kJ/mol

MOPAC_828/PM7_reference

Ni(II)(DMG) (NIMGLO10)

828

0

3

C[C]1[C](C)N([Ni]2(N1O)O[N]C(=C(N2O)C)C)[O]

3.1.0

CC1=C(C)N(O)[Ni]2(O[N-]1)N([O-])[C-](C)[C-](C)N2O

2024.03.5

CC1=C(C)N(O)[Ni]2(N([C](C)[C](C)N2[O])O)O[N]1

20240905

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

Ni(II)(DMG) (NIMGLO10) H=-37.1 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 ]

[ 28, 7, 7, 7, 6, 6, 6, 6, 7, 6, 6, 8, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 1, 1 ]

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

[ 0, 0, 0, 1.9256000518798828, 0, 0, 0.1907999962568283, 0, -1.8762999773025513, -1.809399962425232, -0.5810999870300293, -0.06780000030994415, -2.6659998893737793, -0.07639999687671661, 0.8634999990463257, 1.4536999464035034, 0.18770000338554382, -2.263200044631958, -4.13100004196167, -0.3490999937057495, 0.8838000297546387, 1.9982999563217163, 0.0348999984562397, -3.6350998878479004, -0.629800021648407, 1.0663000345230103, 1.5255000591278076, -2.0192999839782715, 0.760200023651123, 1.7944999933242798, 2.3118999004364014, 0.5648999810218811, -1.1275999546051025, 0.15060000121593475, 0.05810000002384186, 1.7999000549316406, 2.682800054550171, 0.40059998631477356, 1.0951999425888062, -2.6619999408721924, 1.4110000133514404, 2.9537999629974365, 3.494499921798706, 1.4496999979019165, -1.3148000240325928, -4.460000038146973, -0.8968999981880188, -0.01549999974668026, -4.407299995422363, -0.9643999934196472, 1.752500057220459, -4.714600086212158, 0.5809000134468079, 0.9279999732971191, 1.2692999839782715, -0.4878000020980835, -4.281700134277344, 2.201200008392334, 1.007699966430664, -4.103400230407715, 2.925299882888794, -0.5522000193595886, -3.648200035095215, -3.61080002784729, 0.9398999810218811, 3.239300012588501, -1.9970999956130981, 1.3890000581741333, 3.8345999717712402, -2.8615000247955322, 2.475100040435791, 2.740499973297119, 3.3557000160217285, 2.150599956512451, -2.150099992752075, 3.7079999446868896, 2.041599988937378, -0.40869998931884766, 4.396699905395508, 0.8537999987602234, -1.527500033378601, -0.650600016117096, -0.445499986410141, -2.715100049972534, -2.4130001068115234, -1.282099962234497, -1.0516999959945679, -1.7795000076293945, -1.0887999534606934, -1.9083000421524048, 2.0206000804901123, 0.336899995803833, 1.8696999549865723 ]

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

-155.2264

null

PW91D

kJ/mol

null

-76.759664

kJ/mol

MOPAC_829/PM7_reference

Ni(II)(H2O)4

829

2

3

O.O.O.O.[Ni+2]

3.1.0

O.O.O.O.[Ni]

2024.03.5

O.O.O.O.[Ni]

20240905

[ "CHARGE=2", "UHF", "SHIFT=200", "TRIPLET", "PM7" ]

Ni(II)(H2O)4 H=221.9 HR=PW91D I=16.0 IR=PW91D

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

[ 28, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ni", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8107999563217163, 0, 0, 0.0013000000035390258, 0, -1.8401000499725342, -1.8107999563217163, -0.0005000000237487257, -0.00009999999747378752, -0.0015999999595806003, 0.00039999998989515007, 1.8401999473571777, 0.0017000000225380063, -0.7871999740600586, -2.424299955368042, 0.00139999995008111, 0.786899983882904, -2.4247000217437744, -0.002099999925121665, 0.7874000072479248, 2.424799919128418, -0.0017000000225380063, -0.7865999937057495, 2.4247000217437744, 2.390199899673462, -0.0006000000284984708, -0.7886000275611877, 2.38919997215271, 0.0010999999940395355, 0.7893000245094299, -2.389699935913086, -0.00009999999747378752, 0.7889000177383423, -2.390000104904175, -0.0017000000225380063, -0.7889000177383423 ]

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

928.4296

null

PW91D

kJ/mol

16

null

PW91D

eV

null

741.860856

kJ/mol

MOPAC_830/PM7_reference

Ni(II)(OH).(H2O)3

830

1

O[Ni+].O.O.O

3.1.0

O.O.O.O[Ni]

2024.03.5

O.O.O.O[Ni]

20240905

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

Ni(II)(OH).(H2O)3 I=9.9 IR=PW91D H=-36.3 HR=PW91D

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

[ 28, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ni", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8539999723434448, 0, 0, 0.019099999219179153, 0, -1.6979000568389893, -1.8492000102996826, -0.00279999990016222, -0.012600000016391277, 0.00009999999747378752, -0.10589999705553055, 1.8322999477386475, -0.02070000022649765, -0.857699990272522, -2.1308000087738037, 0.8260999917984009, -0.6614000201225281, 2.0464999675750732, -0.7371000051498413, -0.7774999737739563, 2.03439998626709, 1.8980000019073486, -0.09570000320672989, -1.0461000204086304, 2.1514999866485596, 0.9556999802589417, 0.09549999982118607, -2.1647000312805176, 0.9323999881744385, 0.17489999532699585, -1.9010000228881836, -0.009999999776482582, -1.0597000122070312 ]

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

-151.8792

null

PW91D

kJ/mol

9.9

null

PW91D

eV

null

-263.98948

kJ/mol

MOPAC_831/PM7_reference

Ni(II)C4N (VAXSUI)

831

0

1

COC(=O)C([Ni](C(C(=O)OC)[CH2])N1[CH]C=CC=C1)[CH2]

3.1.0

[CH2-]C(C(=O)OC)[Ni](C([CH2-])C(=O)OC)N1C=CC=C[CH-]1

2024.03.5

COC(=O)C([CH2])[Ni](C([CH2])C(=O)OC)N1C=CC=C[CH]1

20240905

[ "UHF", "PM7" ]

Ni(II)C4N (VAXSUI) H=-142.3 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, 31, 32, 33, 34, 35, 36 ]

[ 28, 7, 6, 6, 8, 8, 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, 8, 8, 6 ]

[ "Ni", "N", "C", "C", "O", "O", "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", "O", "O", "C" ]

[ 0, 0, 0, 1.8530000448226929, 0, 0, -1.5087000131607056, 0, -1.4874000549316406, -0.3018999993801117, 0.323199987411499, 2.0404999256134033, 0.1875, -1.8976000547409058, 2.914799928665161, 1.6953999996185303, -0.24469999969005585, 3.1082000732421875, 0.525600016117096, 0.7069000005722046, -2.7054998874664307, 2.5880000591278076, 1.0276999473571777, -3.8178000450134277, -1.5144000053405762, 0.02419999986886978, 1.4825999736785889, 0.5020999908447266, -0.7563999891281128, 2.6816000938415527, 2.5560998916625977, -1.153499960899353, 3.7848000526428223, 2.544800043106079, 1.1643999814987183, 0.04580000042915344, 3.9489998817443848, 1.197100043296814, 0.04520000144839287, 4.654699802398682, -0.000699999975040555, -0.005100000184029341, 3.947999954223633, -1.198099970817566, -0.05270000174641609, 2.5439000129699707, -1.1650999784469604, -0.04809999838471413, -2.2421000003814697, -0.7526999711990356, -1.1614999771118164, -1.898300051689148, 1.0326999425888062, -1.500499963760376, 0.05290000140666962, -1.38100004196167, -2.164799928665161, 3.4453999996185303, 0.3837999999523163, -4.042200088500977, 2.8763999938964844, 1.8653000593185425, -3.1735999584198, 2.1084001064300537, 1.3978999853134155, -4.730500221252441, -1.9290000200271606, -0.9990000128746033, 1.4805999994277954, -2.2293999195098877, 0.79830002784729, 1.1670000553131104, 0.07909999787807465, 1.3554999828338623, 2.1861000061035156, 2.8025999069213867, -1.999500036239624, 3.134700059890747, 3.4403998851776123, -0.5415999889373779, 3.9964001178741455, 2.0794999599456787, -1.507599949836731, 4.7052001953125, 1.9703999757766724, 2.1029000282287598, 0.08179999887943268, 4.463399887084961, 2.1535000801086426, 0.08709999918937683, 5.743800163269043, -0.0012000000569969416, -0.007000000216066837, 4.461999893188477, -2.154599905014038, -0.09570000320672989, 1.969599962234497, -2.1034998893737793, -0.08309999853372574, 0.2386000007390976, 1.8493000268936157, -2.9660000801086426, 1.7050000429153442, 0.15549999475479126, -3.121500015258789, -0.30390000343322754, -0.3375000059604645, -2.039599895477295 ]

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

-595.3832

null

PW91D

kJ/mol

null

-470.524272

kJ/mol

MOPAC_832/PM7_reference

Ni(II)Cl.(H2O)3

832

1

3

Cl[Ni+].O.O.O

3.1.0

Cl[Ni].O.O.O

2024.03.5

O.O.O.Cl[Ni]

20240905

[ "CHARGE=1", "UHF", "TRIPLET", "RELSCF=100", "PM7" ]

Ni(II)Cl.(H2O)3 H=-19.4 HR=PW91D

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

[ 28, 8, 8, 8, 17, 1, 1, 1, 1, 1, 1 ]

[ "Ni", "O", "O", "O", "Cl", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.868399977684021, 0, 0, -1.8595999479293823, 0, -0.17790000140666962, 0.07729999721050262, 0.8080000281333923, -1.6536999940872192, -0.09480000287294388, -0.859499990940094, 1.990399956703186, 2.197700023651123, -0.9060999751091003, -0.2856999933719635, 2.128200054168701, -0.017100000753998756, 0.9873999953269958, -0.7354999780654907, 1.4154000282287598, -1.7015999555587769, 0.8251000046730042, 1.4922000169754028, -1.5930999517440796, -2.1665000915527344, -0.9138000011444092, -0.4645000100135803, -2.2167000770568848, 0.016899999231100082, 0.7782999873161316 ]

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

-81.1696

null

PW91D

kJ/mol

null

-186.987144

kJ/mol

MOPAC_833/PM7_reference

Ni(II)Cl3.H2O

833

-1

3

Cl[Ni-](Cl)Cl.O

3.1.0

Cl[Ni](Cl)Cl.O

2024.03.5

O.Cl[Ni](Cl)Cl

20240905

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

Ni(II)Cl3.H2O H=-188.1 HR=PW91D

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

[ 28, 8, 17, 17, 17, 1, 1 ]

[ "Ni", "O", "Cl", "Cl", "Cl", "H", "H" ]

[ 0, 0, 0, 1.9246000051498413, 0, 0, -0.8428000211715698, 0, -2.0172998905181885, 0.020099999383091927, -1.8869999647140503, 1.1899000406265259, -0.022199999541044235, 1.8391000032424927, 1.2551000118255615, 2.0662999153137207, -0.8508999943733215, 0.5245000123977661, 2.0583999156951904, 0.7091000080108643, 0.7055000066757202 ]

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

-787.0104

null

PW91D

kJ/mol

null

-829.524024

kJ/mol

MOPAC_834/PM7_reference

Ni(II)O6(2+) (JERNID)

834

2

3

O.O.O.O.O.O.[Ni+2]

3.1.0

O.O.O.O.O.O.[Ni]

2024.03.5

O.O.O.O.O.O.[Ni]

20240905

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

Ni(II)O6(2+) (JERNID) H=54.4 HR=PW91D

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

[ 28, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ni", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8942999839782715, 0, 0, -0.6389999985694885, 0, -1.7854000329971313, 0.24250000715255737, -1.865399956703186, -0.0771000012755394, -1.783400058746338, -0.47909998893737793, 0.43299999833106995, 0.11429999768733978, 0.516700029373169, 1.823799967765808, 0.0869000032544136, 1.861299991607666, -0.26669999957084656, 2.2985000610351562, -0.046300001442432404, -0.9162999987602234, 2.2219998836517334, -0.8867999911308289, 0.36010000109672546, -0.9241999983787537, 0.9390000104904175, -2.0308001041412354, 0.041600000113248825, -0.15770000219345093, -2.5009000301361084, -0.3546000123023987, -2.302999973297119, 0.6122000217437744, -0.1859000027179718, -2.2300000190734863, -0.9140999913215637, -2.335200071334839, -0.613099992275238, -0.3991999924182892, -2.302000045776367, 0.25929999351501465, 0.8705000281333923, 1.0398999452590942, 0.4645000100135803, 2.204699993133545, -0.38089999556541443, -0.07569999992847443, 2.460700035095215, -0.31769999861717224, 2.3141000270843506, 0.5446000099182129, 1.048799991607666, 2.149600028991699, -0.14079999923706055 ]

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

227.6096

null

PW91D

kJ/mol

null

53.705824

kJ/mol

MOPAC_835/PM7_reference

Ni(II)S2C2(-) (CUSJUV)

835

-1

1

N#C[Ni-]1(C#N)SS[N]S1

3.1.0

N#C[Ni]1(C#N)S[N-]SS1

2024.03.5

C(#N)[Ni]1(C#N)S[N]SS1

20240905

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

Ni(II)S2C2(-) (CUSJUV) H=62.9 HR=PW91D

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

[ 28, 16, 16, 16, 6, 6, 7, 7, 7 ]

[ "Ni", "S", "S", "S", "C", "C", "N", "N", "N" ]

[ 0, 0, 0, 2.290600061416626, 0, 0, -0.23510000109672546, 0, -2.315500020980835, 1.6368999481201172, 0.03480000048875809, -2.8884999752044678, -0.5705999732017517, 1.684999942779541, 0.6462000012397766, -0.5873000025749207, -1.6919000148773193, 0.6150000095367432, -0.8985999822616577, 2.7395999431610107, 1.0181000232696533, -0.9244999885559082, -2.750499963760376, 0.9671000242233276, 2.6982998847961426, 0.024800000712275505, -1.6151000261306763 ]

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

263.1736

null

PW91D

kJ/mol

null

201.162536

kJ/mol

MOPAC_836/PM7_reference

Ni(II)S2N2 (BAEINI)

836

0

3

C[C]1[C](C)N2[Ni]3(N1CCS3)SCC2

3.1.0

C[C-]1[C-](C)N2CCS[Ni]23SCCN13

2024.03.5

C[C]1[C](C)N2CCS[Ni]23N1CCS3

20240905

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

Ni(II)S2N2 (BAEINI) H=12.2 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, 7, 7, 16, 6, 6, 6, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6 ]

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

[ 0, 0, 0, 1.9788000583648682, 0, 0, 0.12110000103712082, 0, -1.9745999574661255, -1.4731999635696411, -1.6159000396728516, -0.2442999929189682, 2.336400032043457, 0.2506999969482422, -1.2208000421524048, 1.9143999814987183, -0.9921000003814697, -3.4316000938415527, 3.5448999404907227, 0.9855999946594238, -1.7030999660491943, 0.15360000729560852, 1.6094000339508057, 1.4918999671936035, -1.1312999725341797, -2.646899938583374, -2.4260001182556152, -2.6898000240325928, -1.795699954032898, -2.339200019836426, -0.6952000260353088, -0.7340999841690063, -3.8399999141693115, -1.738700032234192, 0.3449000120162964, -2.865299940109253, 3.7908999919891357, 0.733299970626831, 0.9280999898910522, 2.756200075149536, -0.3467999994754791, 1.9098999500274658, 2.1735000610351562, 1.794700026512146, 2.828900098800659, 2.3494999408721924, 2.64520001411438, 1.277999997138977, 1.4187999963760376, -1.969599962234497, -3.5573999881744385, 2.989799976348877, -1.198099970817566, -3.3336000442504883, 1.7720999717712402, -0.4278999865055084, -4.366199970245361, 3.497499942779541, 1.2166999578475952, -2.7769999504089355, 4.464600086212158, 0.40560001134872437, -1.531599998474121, 3.6603000164031982, 1.9500999450683594, -1.180299997329712, -1.6157000064849854, -1.7120000123977661, -2.1064000129699707, -0.9979000091552734, -0.4918999969959259, -2.7985000610351562, 2.7332000732421875, 0.49070000648498535, 1.167199969291687, 2.003999948501587, 1.7095999717712402, 1.7431000471115112, 1.361199975013733, -0.2531999945640564, -2.256500005722046 ]

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

51.0448

null

PW91D

kJ/mol

null

88.838872

kJ/mol

MOPAC_837/PM7_reference

Ni(II)S3N2Br(+) (BRUCUB)

837

1

3

Br[Ni+]1234[NH2]CC[S]3CC[S]4CC[S]2CC[NH2]1

3.1.0

Br[Ni]1234[NH2+]CC[S+]1CC[S+]2CC[S+]3CC[NH2+]4

2024.03.5

C1C[S]2CC[S]3CC[S]4CC[NH2][Ni]243([NH2]1)Br

20240905

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

Ni(II)S3N2Br(+) (BRUCUB) H=75.1 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 ]

[ 28, 35, 7, 16, 16, 6, 6, 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, 7, 6 ]

[ "Ni", "Br", "N", "S", "S", "C", "C", "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", "N", "C" ]

[ 0, 0, 0, 2.32450008392334, 0, 0, 0.07429999858140945, 0, -2.1226000785827637, -0.20559999346733093, 2.3136000633239746, -0.23970000445842743, -2.387200117111206, -0.0722000002861023, -0.041200000792741776, -1.9881999492645264, 2.7386999130249023, -0.0026000000070780516, -2.967400074005127, 1.6476000547409058, -0.3889000117778778, -0.17759999632835388, -0.14509999752044678, 2.325200080871582, -2.9426000118255615, -0.37130001187324524, 1.6959999799728394, -0.3490999937057495, -2.783400058746338, 1.3733999729156494, 0.10159999877214432, -1.9500000476837158, 2.572000026702881, -1.9600000381469727, 0.06930000334978104, 2.7632999420166016, 1.0865999460220337, -0.1264999955892563, -2.340399980545044, -0.39480000734329224, -0.8136000037193298, -2.551100015640259, 0.011800000444054604, 1.2897000312805176, -3.868799924850464, -1.5059000253677368, 1.2003999948501587, -2.9472999572753906, -0.48910000920295715, 3.3898000717163086, -2.441699981689453, 1.117300033569336, 2.6882998943328857, -2.201200008392334, -2.222899913787842, 3.674499988555908, -0.5529000163078308, -2.0897998809814453, 3.0144999027252197, 1.068600058555603, -3.191999912261963, 1.674299955368042, -1.4773000478744507, -3.9482998847961426, 1.8176000118255615, 0.10249999910593033, -0.4083999991416931, -2.5915000438690186, -0.6933000087738037, 1.0920000076293945, -2.343899965286255, -0.06239999830722809, -3.9307000637054443, 0.10790000110864639, 1.8595000505447388, -3.14739990234375, -1.4617999792099, 1.7618000507354736, -1.4531999826431274, -2.914400100708008, 1.364799976348877, 0.07880000025033951, -3.8125998973846436, 1.454300045967102, 1.1979999542236328, -2.061800003051758, 2.742799997329712, -0.38179999589920044, -2.303499937057495, 3.501800060272217, -2.080399990081787, 1.1464999914169312, 3.0055999755859375, -2.1735000610351562, -0.45509999990463257, 3.7186999320983887, -0.4011000096797943, 1.2444000244140625, -2.831399917602539, 0.0828000009059906, -2.1261000633239746, 0.08590000122785568, 0.029200000688433647, 2.490799903869629, -2.0590999126434326 ]

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

314.2184

null

PW91D

kJ/mol

null

453.512128

kJ/mol

MOPAC_838/PM7_reference

Ni(II)S4(2-) (TOXNIA)

838

-2

1

O=C1S[Ni-2]2(SC1=O)SC(=O)C(=O)S2

3.1.0

O=C1S[Ni]2(SC1=O)SC(=O)C(=O)S2

2024.03.5

C1(=O)C(=O)S[Ni]2(S1)SC(=O)C(=O)S2

20240905

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

Ni(II)S4(2-) (TOXNIA) H=-217.9 HR=PW91D

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

[ 28, 16, 16, 8, 8, 6, 6, 16, 16, 6, 6, 8, 8 ]

[ "Ni", "S", "S", "O", "O", "C", "C", "S", "S", "C", "C", "O", "O" ]

[ 0, 0, 0, 2.287100076675415, 0, 0, -0.20309999585151672, 0, -2.275399923324585, 3.406899929046631, -1.0785000324249268, -2.1596999168395996, 1.9062000513076782, 0.8598999977111816, -3.6493000984191895, 2.526599884033203, -0.3822000026702881, -1.7186000347137451, 1.506600022315979, 0.2493000030517578, -2.688999891281128, -1.0325000286102295, -1.691499948501587, 1.1407999992370605, -1.0450999736785889, 1.6821000576019287, 1.1412999629974365, -2.2525999546051025, -0.7113000154495239, 1.9818999767303467, -1.792199969291687, 0.6955000162124634, 2.4163999557495117, -3.379300117492676, -1.065000057220459, 2.226799964904785, -1.958799958229065, 1.045699954032898, 3.558300018310547 ]

[ 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, 12, 2, 10, 11, 1, 11, 13, 2 ]

-911.6936

null

PW91D

kJ/mol

null

-826.001096

kJ/mol

MOPAC_839/PM7_reference

Ni(II)S4Br2 (ZOTVUZ)

839

0

3

C[S]1CC[S]([Ni]21(N=C=S)(N=C=S)[S](C)CC[S]2C)C

3.1.0

C[S+]1CC[S+](C)[Ni]12(N=C=S)(N=C=S)[S+](C)CC[S+]2C

2024.03.5

C[S]1CC[S](C)[Ni]12(N=C=S)(N=C=S)[S](C)CC[S]2C

20240905

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

Ni(II)S4Br2 (ZOTVUZ) H=6.4 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, 31, 32, 33, 34, 35, 36, 37, 38, 39 ]

[ 28, 16, 16, 16, 7, 6, 6, 6, 6, 6, 16, 6, 6, 6, 16, 7, 6, 16, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3831000328063965, 0, 0, 0.12960000336170197, 0, -2.37280011177063, -0.35109999775886536, -4.611999988555908, 0.22450000047683716, 0.09369999915361404, -1.868399977684021, -0.10130000114440918, 3.176800012588501, 1.4774999618530273, 0.7361000180244446, 2.8780999183654785, 0.23469999432563782, -1.7768000364303589, 1.8940999507904053, -0.4438999891281128, -2.7081000804901123, 0.035999998450279236, 1.6497999429702759, -3.160599946975708, -0.08940000087022781, -3.0264999866485596, 0.03460000082850456, -2.3828999996185303, 0.007000000216066837, -0.0020000000949949026, -3.183799982070923, -1.475600004196167, -0.718999981880188, -2.884500026702881, -0.19670000672340393, 1.7760000228881836, -1.888800024986267, 0.47029998898506165, 2.7035999298095703, -0.131400004029274, -0.003800000064074993, 2.371299982070923, -0.09019999951124191, 1.868499994277954, 0.09560000151395798, 0.06800000369548798, 3.0332000255584717, -0.010200000368058681, 0.29490000009536743, 4.628900051116943, -0.1526000052690506, -0.06729999929666519, -1.6536999940872192, 3.1610000133514404, 2.79259991645813, 2.4238998889923096, 0.334199994802475, 2.9842000007629395, 1.486199975013733, 1.8171000480651855, 4.261000156402588, 1.4581999778747559, 0.5903000235557556, 2.98009991645813, 1.312000036239624, -2.0053999423980713, 3.890500068664551, -0.1973000019788742, -1.9072999954223633, 2.1387999057769775, -0.21379999816417694, -3.763400077819824, 1.9544999599456787, -1.5520999431610107, -2.6303999423980713, -0.9300000071525574, 2.1131999492645264, -2.9131999015808105, 0.8112000226974487, 2.343100070953369, -2.8150999546051025, 0.10239999741315842, 1.5719000101089478, -4.249800205230713, -4.269100189208984, -1.4438999891281128, -0.583299994468689, -2.8117001056671143, -2.4189000129699707, -0.2989000082015991, -2.9821999073028564, -1.5042999982833862, -1.7980999946594238, -3.887700080871582, 0.2587999999523163, 1.8990000486373901, -3.0104000568389893, -1.2689000368118286, 2.0169999599456787, -1.931399941444397, 1.5789999961853027, 2.6196999549865723, -2.136699914932251, 0.24889999628067017, 3.7599000930786133, -0.8561999797821045, -2.3329999446868896, 2.8187999725341797, -0.13109999895095825, -1.5717999935150146, 4.250400066375732, 0.8899000287055969, -2.1359000205993652, 2.9156999588012695 ]

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

26.7776

null

PW91D

kJ/mol

null

24.698152

kJ/mol

MOPAC_840/PM7_reference

Ni(III)S4(-) (TROPNJ)

840

-1

4

N#CC1=C(S[Ni-]2(S1)SC(=C(S2)C#N)C#N)C#N

3.1.0

N#CC1=C(C#N)S[Ni]2(S1)SC(C#N)=C(C#N)S2

2024.03.5

C(#N)C1=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N

20240905

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

Ni(III)S4(-) (TROPNJ) H=92.8 HR=PW91D

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

[ 28, 16, 16, 6, 6, 6, 6, 7, 7, 16, 16, 6, 6, 6, 6, 7, 7 ]

[ "Ni", "S", "S", "C", "C", "C", "C", "N", "N", "S", "S", "C", "C", "C", "C", "N", "N" ]

[ 0, 0, 0, 2.2474000453948975, 0, 0, -0.1454000025987625, 0, -2.2423999309539795, 2.523900032043457, 0.00419999985024333, -1.669700026512146, 1.5027999877929688, 0.006300000008195639, -2.626499891281128, 3.8845999240875244, 0.006000000052154064, -2.058300018310547, 1.8021999597549438, 0.015300000086426735, -4.009500026702881, 2.024600028991699, 0.03220000118017197, -5.1479997634887695, 5.007199764251709, 0.0071000000461936, -2.3512001037597656, -1.055799961090088, 1.6346999406814575, 1.1239999532699585, -1.0460000038146973, -1.642899990081787, 1.1210999488830566, -2.0123000144958496, 0.6923999786376953, 2.15310001373291, -2.0078001022338867, -0.7075999975204468, 2.151900053024292, -2.841200113296509, 1.4150999784469604, 3.0434999465942383, -2.8322999477386475, -1.4381999969482422, 3.04010009765625, -3.5114998817443848, 2.0297999382019043, 3.7637999057769775, -3.5065999031066895, -2.057300090789795, 3.7525999546051025 ]

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

388.2752

null

PW91D

kJ/mol

null

342.226096

kJ/mol

MOPAC_841/PM7_reference

P2H4 (ref)

841

0

1

PP

3.1.0

PP

2024.03.5

PP

20240905

[ "pulay" ]

P2H4 (ref) H=0 HR=REF

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

[ 15, 15, 1, 1, 1, 1 ]

[ "P", "P", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.2562999725341797, 0, 0, -0.2694999873638153, 0, -1.427299976348877, -0.19519999623298645, -1.4119000434875488, 0.2842999994754791, 2.525700092315674, -0.3959999978542328, -1.3712999820709229, 2.4516000747680664, 1.4352999925613403, -0.1185000017285347 ]

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

0

null

REF

kJ/mol

null

-23.785287

kJ/mol

MOPAC_842/PM7_reference

Pb(+)F3.H2S

842

1

F[Pb]([F+])([SH2])F

3.1.0

F[Pb](F)(F)[SH2+]

2024.03.5

F[Pb](F)(F)[SH2]

20240905

[ "CHARGE=1", "PM7" ]

Pb(+)F3.H2S H=104.3 HR=PW91D

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

[ 9, 82, 16, 9, 9, 1, 1 ]

[ "F", "Pb", "S", "F", "F", "H", "H" ]

[ 0, 0, 0, 1.8672000169754028, 0, 0, 2.924799919128418, 0, 2.075000047683716, 2.423099994659424, -1.5011999607086182, -0.9771999716758728, 2.4340999126434326, 1.5119999647140503, -0.9552000164985657, 3.7186999320983887, 1.0815000534057617, 1.9244999885559082, 3.850600004196167, -0.958299994468689, 1.8595000505447388 ]

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

436.3912

null

PW91D

kJ/mol

null

215.526208

kJ/mol

MOPAC_843/PM7_reference

Pd(Cp)C3 (ALCPPD10)

843

0

1

[CH]1C=CC=C1.[CH2]C=C.[Pd]

3.1.0

C=C[CH2-].[Pd].c1cc[cH-]c1

2024.03.5

C=C[CH2].C1=C[CH]C=C1.[Pd]

20240905

[ "UHF", "PM7" ]

Pd(Cp)C3 (ALCPPD10) H=69.5 HR=PW91D

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

[ 46, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

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

[ 0, 0, 0, 2.171799898147583, 0, 0, -0.7505000233650208, 0, -1.9402999877929688, 0.901199996471405, 1.1298999786376953, 1.5827000141143799, 0.9258000254631042, -0.25450000166893005, 1.9537999629974365, -1.309499979019165, -1.1241999864578247, -1.3216999769210815, -1.8487000465393066, -0.9534000158309937, -0.040699999779462814, 1.9970999956130981, -1.9847999811172485, 1.0321999788284302, 2.8838000297546387, -0.20730000734329224, -0.7728999853134155, 1.996500015258789, 2.223400115966797, -0.040800001472234726, 0.5626999735832214, 1.936400055885315, 2.203000068664551, 0.5429999828338623, -0.6642000079154968, 2.8664000034332275, -0.41019999980926514, 0.029100000858306885, -2.9526000022888184, -0.9077000021934509, 1.0148999691009521, -1.4776999950408936, -1.3152999877929688, -2.095599889755249, -1.811900019645691, -2.404099941253662, -1.6974999904632568, 0.4871000051498413, -1.9772000312805176, 0.08969999849796295, 0.36329999566078186, 1.687399983406067, -0.9609000086784363, 0.9700999855995178, 1.6943999528884888, 1.2858999967575073, 0.37940001487731934 ]

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

290.788

null

PW91D

kJ/mol

null

158.188672

kJ/mol

MOPAC_844/PM7_reference

Pd(II)(CN)2N2 (JARCEK)

844

0

1

N#C[Pd]1(C#N)N2C=CC=CC2=C2N1C=CC=C2

3.1.0

N#C[Pd]1(C#N)N2C=CC=CC2=C2C=CC=CN21

2024.03.5

C1=CC2=C3C=CC=CN3[Pd](C#N)(C#N)N2C=C1

20240905

[ "XYZ", "PM7" ]

Pd(II)(CN)2N2 (JARCEK) H=144.2 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 ]

[ 46, 7, 7, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 6, 6 ]

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

[ 0.06870000064373016, 0.05649999901652336, -0.00009999999747378752, 2.2186999320983887, 0.2558000087738037, -0.0008999999845400453, 0.7195000052452087, 2.1152000427246094, 0.002099999925121665, -1.948699951171875, -0.11240000277757645, 0.0005000000237487257, 5.0040998458862305, 0.22380000352859497, -0.0017000000225380063, 4.281000137329102, -0.9686999917030334, -0.0017000000225380063, 2.8831000328063965, -0.9176999926567078, -0.0013000000035390258, -0.5230000019073486, -1.8795000314712524, -0.002899999963119626, -0.6093999743461609, -3.039599895477295, -0.004800000227987766, 4.870200157165527, 2.3877999782562256, -0.00139999995008111, 6.095900058746338, 0.20630000531673431, -0.0019000000320374966, 4.790999889373779, -1.9323999881744385, -0.0019000000320374966, 2.219599962234497, -1.8091000318527222, -0.0013000000035390258, 2.010999917984009, 2.5666000843048096, 0.00019999999494757503, -3.101099967956543, 0.04639999940991402, 0.0012000000569969416, -0.2863999903202057, 3.0130999088287354, 0.00419999985024333, -0.039900001138448715, 4.389999866485596, 0.00419999985024333, 1.2785999774932861, 4.844099998474121, 0.001500000013038516, 2.328399896621704, 3.9235999584198, -0.00039999998989515007, 3.3654000759124756, 4.2546000480651855, -0.0024999999441206455, 1.492900013923645, 5.914400100708008, 0.0010999999940395355, -0.8734999895095825, 5.092700004577637, 0.006099999882280827, -1.298200011253357, 2.5536000728607178, 0.005900000222027302, 2.933500051498413, 1.4221999645233154, -0.0008999999845400453, 4.327099800109863, 1.4450000524520874, -0.00139999995008111 ]

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

603.3328

null

PW91D

kJ/mol

null

701.978968

kJ/mol

MOPAC_845/PM7_reference

Pd(II)(CN)4(2-) (EATCPD)

845

-2

1

N#C[Pd-2](C#N)(C#N)C#N

3.1.0

N#C[Pd](C#N)(C#N)C#N

2024.03.5

C(#N)[Pd](C#N)(C#N)C#N

20240905

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

Pd(II)(CN)4(2-) (EATCPD) H=117.3 HR=PW91D

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

[ 46, 6, 7, 7, 6, 6, 7, 7, 6 ]

[ "Pd", "C", "N", "N", "C", "C", "N", "N", "C" ]

[ 0, 0, 0, 1.965999960899353, 0, 0, -0.0035000001080334187, 0, -3.141200065612793, 3.1414999961853027, 0, 0.0017000000225380063, 0.0012000000569969416, 0, 1.965499997138977, -1.9657000303268433, -0.0005000000237487257, -0.00039999998989515007, 0.0019000000320374966, 0.0017000000225380063, 3.1410999298095703, -3.1412999629974365, -0.000699999975040555, -0.001500000013038516, -0.002300000051036477, -0.00039999998989515007, -1.9658000469207764 ]

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

490.7832

null

PW91D

kJ/mol

null

489.837616

kJ/mol

MOPAC_846/PM7_reference

Pd(II)(CO)Br3(-) (KATPIE)

846

-1

1

Br[Pd-]([C][O])(Br)Br

3.1.0

[O-][C-2][Pd](Br)(Br)Br

2024.03.5

[C]([O])[Pd](Br)(Br)Br

20240905

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

Pd(II)(CO)Br3(-) (KATPIE) H=-133.1 HR=PW91D

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

[ 46, 35, 35, 6, 8, 35 ]

[ "Pd", "Br", "Br", "C", "O", "Br" ]

[ 0, 0, 0, 2.425299882888794, 0, 0, -0.1835000067949295, 0, -2.4347000122070312, -1.9443999528884888, 0.0006000000284984708, 0.0052999998442828655, -3.099900007247925, 0.00139999995008111, 0.009499999694526196, -0.21170000731945038, 0.00019999999494757503, 2.434999942779541 ]

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

-556.8904

null

PW91D

kJ/mol

null

-491.527952

kJ/mol

MOPAC_847/PM7_reference

Pd(II)(CO)Cl3(-) (KATPEA)

847

-1

1

Cl[Pd-]([C][O])(Cl)Cl

3.1.0

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

2024.03.5

[C]([O])[Pd](Cl)(Cl)Cl

20240905

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

Pd(II)(CO)Cl3(-) (KATPEA) H=-151.7 HR=PW91D

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

[ 46, 17, 17, 6, 8, 17 ]

[ "Pd", "Cl", "Cl", "C", "O", "Cl" ]

[ 0, 0, 0, 2.265500068664551, 0, 0, -0.3197999894618988, 0, -2.1621999740600586, -1.8975000381469727, -0.22439999878406525, -0.032099999487400055, -3.046999931335449, -0.376800000667572, -0.04879999905824661, -0.3686000108718872, -0.053300000727176666, 2.153700113296509 ]

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

-634.7128

null

PW91D

kJ/mol

null

-530.368024

kJ/mol

MOPAC_848/PM7_reference

Pd(II)(Ox)2(2-) (FOVMUY)

848

-2

1

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

3.1.0

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

2024.03.5

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

20240905

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

Pd(II)(Ox)2(2-) (FOVMUY) H=-359.1 HR=PW91D

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

[ 46, 8, 8, 6, 6, 8, 8, 8, 6, 6, 8, 8, 8 ]

[ "Pd", "O", "O", "C", "C", "O", "O", "O", "C", "C", "O", "O", "O" ]

[ 0, 0, 0, 2.100100040435791, 0, 0, 0.8434000015258789, 0, -1.9319000244140625, 2.0701000690460205, 0.038600001484155655, -2.2867000102996826, 2.9228999614715576, 0.0406000018119812, -0.9772999882698059, 4.136099815368652, 0.07169999927282333, -0.909600019454956, 2.503000020980835, 0.06459999829530716, -3.4223999977111816, -2.1017000675201416, 0.0034000000450760126, -0.002899999963119626, -2.9230000972747803, 0.021800000220537186, 0.9757999777793884, -2.0701000690460205, 0.01940000057220459, 2.284899950027466, -0.8432000279426575, 0.0031999999191612005, 1.9279999732971191, -2.5016000270843506, 0.029100000858306885, 3.4210000038146973, -4.136600017547607, 0.03660000115633011, 0.911899983882904 ]

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

-1,502.4744

null

PW91D

kJ/mol

null

-1,436.421592

kJ/mol

MOPAC_849/PM7_reference

Pd(II)Br4(2-) (FETHOB)

849

-2

1

Br[Pd-2](Br)(Br)Br

3.1.0

Br[Pd](Br)(Br)Br

2024.03.5

Br[Pd](Br)(Br)Br

20240905

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

Pd(II)Br4(2-) (FETHOB) H=-98.9 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 46, 35, 35, 35, 35 ]

[ "Pd", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.463900089263916, 0, 0, -0.0005000000237487257, 0, -2.463900089263916, -2.463900089263916, 0, -0.00039999998989515007, 0.0007999999797903001, 0, 2.463900089263916 ]

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

-413.7976

null

PW91D

kJ/mol

null

-357.870072

kJ/mol

MOPAC_850/PM7_reference

Pd(II)C2Cl2 (BATTIZ)

850

0

1

Cl[Pd]1(Cl)N2[CH]C=CC=C2C(C2=CC=C[CH]N12)(O)O

3.1.0

OC1(O)C2=CC=C[CH-]N2[Pd](Cl)(Cl)N2[CH-]C=CC=C21

2024.03.5

C1=C[CH]N2C(=C1)C(C3=CC=C[CH]N3[Pd]2(Cl)Cl)(O)O

20240905

[ "UHF", "PM7" ]

Pd(II)C2Cl2 (BATTIZ) H=-60.1 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 ]

[ 46, 17, 17, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8 ]

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

[ 0, 0, 0, 2.1802000999450684, 0, 0, -0.15539999306201935, 0, -2.176300048828125, -2.0755999088287354, -0.11069999635219574, 0.3750999867916107, -0.20819999277591705, -0.09300000220537186, 2.10260009765625, -2.759200096130371, 0.7170000076293945, -0.4474000036716461, -4.1504998207092285, 0.640500009059906, -0.5629000067710876, -4.841700077056885, -0.28790000081062317, 0.21480000019073486, -4.139800071716309, -1.123900055885315, 1.0881999731063843, -2.7555999755859375, -1.0075000524520874, 1.1368999481201172, 0.6459000110626221, 0.755299985408783, 2.7193000316619873, 0.8493000268936157, 0.7059999704360962, 4.101500034332275, 0.1282999962568283, -0.21809999644756317, 4.856800079345703, -0.777899980545044, -1.0753999948501587, 4.225900173187256, -0.916100025177002, -0.9840999841690063, 2.8457999229431152, -1.8207999467849731, -1.878600001335144, 1.9871000051498413, -2.1129000186920166, 1.4520000219345093, -0.9779999852180481, -4.678100109100342, 1.3039000034332275, -1.2472000122070312, -5.928500175476074, -0.3617999851703644, 0.1459999978542328, -4.651100158691406, -1.8559999465942383, 1.7164000272750854, 1.1272000074386597, 1.4835000038146973, 2.028700113296509, 1.5568000078201294, 1.3868999481201172, 4.5731000900268555, 0.26649999618530273, -0.2718999981880188, 5.938199996948242, -1.3641999959945679, -1.8044999837875366, 4.788599967956543, -2.386399984359741, -3.6521999835968018, 2.619999885559082, -0.4438999891281128, -2.1005001068115234, 0.5023999810218811, -2.5815000534057617, -2.697000026702881, 2.8171000480651855, -1.0480999946594238, -2.6777000427246094, 1.1657999753952026 ]

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

-251.4584

null

PW91D

kJ/mol

null

-197.313256

kJ/mol

MOPAC_851/PM7_reference

Pd(II)Cl2C4 (CYOCPD02)

851

0

1

Cl[Pd]1(Cl)C2CC[CH]C1CC[CH]2

3.1.0

Cl[Pd]1(Cl)C2[CH-]CCC1[CH-]CC2

2024.03.5

C1CC2[CH]CCC([CH]1)[Pd]2(Cl)Cl

20240905

[ "UHF", "PM7" ]

Pd(II)Cl2C4 (CYOCPD02) H=-18.9 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 ]

[ 46, 17, 17, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Pd", "Cl", "Cl", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.1493000984191895, 0, 0, -0.0786999985575676, 0, -2.148699998855591, -1.958799958229065, 0.9689000248908997, 0.29589998722076416, -2.1301000118255615, -0.39739999175071716, 0.22110000252723694, -2.6440000534057617, -1.2395000457763672, 1.358299970626831, -1.47160005569458, -1.7663999795913696, 2.216399908065796, -0.2215999960899353, -0.9681000113487244, 1.9697999954223633, -0.1421000063419342, 0.3986999988555908, 2.136199951171875, -1.2592999935150146, 1.2409000396728516, 2.6933000087738037, -2.162899971008301, 1.7657999992370605, 1.5542999505996704, -1.8641999959945679, 1.569000005722046, -0.6207000017166138, -2.1166000366210938, -0.9075999855995178, -0.7581999897956848, -3.236799955368042, -2.091099977493286, 0.9667999744415283, -3.3487000465393066, -0.6546000242233276, 1.9836000204086304, -1.2870999574661255, -2.833899974822998, 1.9728000164031982, -1.7350000143051147, -1.743899941444397, 3.293800115585327, 0.692300021648407, -1.5671000480651855, 1.847000002861023, 0.8363999724388123, 0.9089000225067139, 2.0913000106811523, -0.8457000255584717, 2.0933001041412354, 3.269700050354004, -1.8557000160217285, 0.6553000211715698, 3.421999931335449, -3.2291998863220215, 1.7389999628067017, 1.8585000038146973, -1.9306000471115112, 2.8343000411987305, 1.3616000413894653 ]

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

-79.0776

null

PW91D

kJ/mol

null

-11.393032

kJ/mol

MOPAC_852/PM7_reference

Pd(II)Cl4(2-) (AVUKOR)

852

-2

1

Cl[Pd-2](Cl)(Cl)Cl

3.1.0

Cl[Pd](Cl)(Cl)Cl

2024.03.5

Cl[Pd](Cl)(Cl)Cl

20240905

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

Pd(II)Cl4(2-) (AVUKOR) H=-119.7 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 46, 17, 17, 17, 17 ]

[ "Pd", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.289299964904785, 0, 0, -0.0007999999797903001, 0, -2.2883999347686768, 0.004999999888241291, 0, 2.289400100708008, -2.2883999347686768, -0.0003000000142492354, 0.004100000020116568 ]

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

-500.8248

null

PW91D

kJ/mol

null

-378.166656

kJ/mol

MOPAC_853/PM7_reference

Pd(II)N2Cl2 (AMBUPD)

853

0

1

CC1[NH2][Pd]([NH2]C1C)(Cl)Cl

3.1.0

CC1[NH2+][Pd](Cl)(Cl)[NH2+]C1C

2024.03.5

CC1C(C)[NH2][Pd]([NH2]1)(Cl)Cl

20240905

[ "UHF", "PM7" ]

Pd(II)N2Cl2 (AMBUPD) H=-62.1 HR=PW91D

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

[ 46, 17, 17, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6 ]

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

[ 0, 0, 0, 2.213099956512451, 0, 0, -0.38600000739097595, 0, -2.1902999877929688, 0.4970000088214874, 0.36390000581741333, 2.105600118637085, -1.9038000106811523, 0.2093999981880188, 1.3598999977111816, -1.5672999620437622, -1.2797000408172607, 1.4630000591278076, 1.292799949645996, 0.970300018787384, 2.30430006980896, -2.4260001182556152, -1.9082000255584717, 1.195099949836731, -1.2533999681472778, -1.5779000520706177, 2.4663000106811523, -0.7282999753952026, -1.6304999589920044, 0.7368999719619751, 0.40470001101493835, -0.3061000108718872, 2.8559000492095947, -2.8310999870300293, -0.11739999800920486, -0.5145999789237976, -2.2999000549316406, 1.437399983406067, -0.3287999927997589, -1.4485000371932983, 1.4020999670028687, 3.901900053024292, -2.041300058364868, 2.63319993019104, 2.77839994430542, -0.37770000100135803, 2.6953999996185303, 3.3436999320983887, -0.41110000014305115, 1.8128999471664429, 0.916100025177002, -2.828900098800659, 0.4375, 1.9458999633789062, -2.1122000217437744, 0.46810001134872437, -0.10760000348091125, -1.1747000217437744, 2.006200075149536, 3.02810001373291, -0.7394000291824341, 1.1561000347137451, 1.8480000495910645 ]

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

-259.8264

null

PW91D

kJ/mol

null

-177.807448

kJ/mol

MOPAC_854/PM7_reference

Pd(II)N2Cl2 (FEQCOT)

854

0

1

C[C][N][Pd]([N][C]C)(Cl)Cl

3.1.0

C[C-2][N-][Pd](Cl)(Cl)[N-][C-2]C

2024.03.5

C[C][N][Pd]([N][C]C)(Cl)Cl

20240905

[ "UHF", "PM7" ]

Pd(II)N2Cl2 (FEQCOT) H=10.4 HR=PW91D

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

[ 46, 17, 7, 6, 6, 1, 1, 1, 17, 7, 6, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 2.135499954223633, 0, 0, 0.002400000113993883, 0, -2.029400110244751, 0.00800000037997961, -0.0015999999595806003, -3.194200038909912, 0.013700000010430813, -0.004000000189989805, -4.625100135803223, -1.0133999586105347, 0.014499999582767487, -5.0441999435424805, 0.5138999819755554, -0.9045000076293945, -5.036799907684326, 0.5455999970436096, 0.8769000172615051, -5.039899826049805, -2.134399890899658, -0.002099999925121665, 0.003000000026077032, 0.0024999999441206455, 0.0008999999845400453, 2.0297999382019043, 0.008500000461935997, 0.004900000058114529, 3.194499969482422, 0.01600000075995922, 0.009800000116229057, 4.625400066375732, 1.0473999977111816, 0.0024999999441206455, 5.034299850463867, -0.4887999892234802, 0.906000018119812, 5.040599822998047, -0.5023999810218811, -0.8756999969482422, 5.046899795532227 ]

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

43.5136

null

PW91D

kJ/mol

null

-38.773128

kJ/mol

MOPAC_855/PM7_reference

Pd(II)N4 (BETWEC)

855

0

2

[O]N1C(=C(N([Pd]21N(O)C(=C(N2[O])[NH])N)O)N)N

3.1.0

[NH-]C1=C(N)N(O)[Pd]2(N1[O-])N([O-])C(N)=C(N)N2O

2024.03.5

C1(=C(N)N([O])[Pd]2(N1O)N(C(=C([NH])N2[O])N)O)N

20240905

[ "UHF", "PM7" ]

Pd(II)N4 (BETWEC) H=42.9 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 ]

[ 46, 7, 7, 7, 7, 8, 8, 6, 6, 7, 7, 8, 6, 8, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.084399938583374, 0, 0, 0.5508000254631042, 0, -2.0399999618530273, 4.238399982452393, -0.12359999865293503, -1.1821000576019287, 2.3864998817443848, -0.536300003528595, -3.492300033569336, 2.678999900817871, 0.10090000182390213, 1.1973999738693237, -0.13420000672340393, 0.17270000278949738, -3.000699996948242, 2.833199977874756, -0.05590000003576279, -1.0744999647140503, 2.0241000652313232, -0.2084999978542328, -2.321000099182129, -2.117300033569336, 0.03689999878406525, 0.27250000834465027, -0.4056999981403351, 0.030799999833106995, 2.085099935531616, -3.0060999393463135, -0.06859999895095825, -0.7903000116348267, -2.666800022125244, 0.07609999924898148, 1.4800000190734863, 0.5896000266075134, 0.04149999842047691, 2.863600015640259, -1.6469999551773071, 0.10939999669790268, 2.555000066757202, -4.005499839782715, 0.15219999849796295, 1.7783000469207764, -2.0929999351501465, 0.14839999377727509, 3.9077000617980957, 4.651599884033203, 0.6664000153541565, -1.658400058746338, 4.697500228881836, -0.2824999988079071, -0.2903999984264374, 3.3519999980926514, -0.7365999817848206, -3.7114999294281006, 1.799299955368042, 0.09109999984502792, 1.892899990081787, -2.346299886703491, -0.09390000253915787, -1.5649000406265259, -4.679599761962891, -0.1039000004529953, 1.0861999988555908, -4.265399932861328, 0.03889999911189079, 2.746299982070923, -1.5842000246047974, -0.520799994468689, 4.479000091552734, -1.9652999639511108, 1.0714999437332153, 4.3109002113342285 ]

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

179.4936

null

PW91D

kJ/mol

null

178.619144

kJ/mol

MOPAC_856/PM7_reference

Pd(II)N4 (BZQXPD01)

856

0

1

[O]N1c2ccccc2N([Pd]21N(O)c1c(N2O)cccc1)[O]

3.1.0

[O-]N1c2ccccc2N([O-])[Pd]12N(O)c1ccccc1N2O

2024.03.5

C1=CC2=C(C=C1)N(O)[Pd]3(N2O)N(C4=C(C=CC=C4)N3[O])[O]

20240905

[ "UHF", "PM7" ]

Pd(II)N4 (BZQXPD01) H=55.5 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 ]

[ 46, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 8, 6, 8, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8 ]

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

[ 0, 0, 0, 2.09060001373291, 0, 0, 0.6714000105857849, 0, -1.9879000186920166, -2.1252999305725098, -0.034699998795986176, 0.16060000658035278, -0.3901999890804291, -0.023600000888109207, 2.0590999126434326, -1.6784000396728516, -0.17219999432563782, 2.518199920654297, -2.1040000915527344, -0.3093000054359436, 3.861799955368042, -3.4465999603271484, -0.43140000104904175, 4.138999938964844, -4.40749979019165, -0.42250001430511475, 3.1010000705718994, -4.017600059509277, -0.2922999858856201, 1.783400058746338, -2.6514999866485596, -0.1670999974012375, 1.4666999578475952, 2.699899911880493, -0.03150000050663948, 1.187000036239624, 2.846299886703491, 0.0034000000450760126, -1.1262999773025513, -0.19539999961853027, -0.014800000004470348, -3.037100076675415, 1.98989999294281, 0.00860000029206276, -2.315700054168701, 4.2540998458862305, -0.0008999999845400453, -1.28410005569458, 2.5929999351501465, 0.014299999922513962, -3.599100112915039, 4.795899868011475, 0.005499999970197678, -2.552500009536743, 3.9679999351501465, 0.013799999840557575, -3.7049999237060547, 1.8494999408721924, -0.032099999487400055, 1.8693000078201294, -1.34660005569458, -0.31139999628067017, 4.646599769592285, -3.787899971008301, -0.5368000268936157, 5.169600009918213, -5.461299896240234, -0.5199999809265137, 3.3557000160217285, -4.749899864196777, -0.2847000062465668, 0.9732000231742859, -1.1019999980926514, -0.03550000116229057, -2.5336999893188477, 4.87939977645874, -0.007899999618530273, -0.3903000056743622, 1.9515999555587769, 0.01850000023841858, -4.480400085449219, 5.877999782562256, 0.0038999998942017555, -2.6865999698638916, 4.440800189971924, 0.018699999898672104, -4.68779993057251, 0.5794000029563904, -0.03460000082850456, 2.8517000675201416, -2.911900043487549, -0.002899999963119626, -0.7662000060081482 ]

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

232.212

null

PW91D

kJ/mol

null

244.709608

kJ/mol

MOPAC_857/PM7_reference

Pd(II)N4(2+) (KUXSIF)

857

2

1

C[C][N][Pd+2]([N][C]C)([N][C]C)[N][C]C

3.1.0

C[C-2][N-][Pd]([N-][C-2]C)([N-][C-2]C)[N-][C-2]C

2024.03.5

C[C][N][Pd]([N][C]C)([N][C]C)[N][C]C

20240905

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

Pd(II)N4(2+) (KUXSIF) H=443.9 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 ]

[ 46, 7, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 7, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.0480000972747803, 0, 0, 3.2146999835968018, 0, 0.006000000052154064, 4.639800071716309, 0.0020000000949949026, 0.014600000344216824, 0.00279999990016222, -0.746999979019165, 1.906999945640564, 0.002899999963119626, -1.169100046157837, 2.994800090789795, 0.0035000001080334187, -1.6862000226974487, 4.322800159454346, 5.071300029754639, 0.8794999718666077, 0.5550000071525574, 5.081500053405762, 0.029100000858306885, -1.011199951171875, 0.569599986076355, -2.644700050354004, 4.417300224304199, -1.0232000350952148, -1.9052000045776367, 4.705100059509277, 0.45739999413490295, -0.9840999841690063, 5.063899993896484, -2.048099994659424, 0.0015999999595806003, 0.001500000013038516, -0.002899999963119626, 0.7487000226974487, -1.9062999486923218, -3.2147998809814453, 0.002400000113993883, -0.0032999999821186066, -0.006399999838322401, 1.1664999723434448, -2.995699882507324, -4.639900207519531, 0.002099999925121665, -0.009999999776482582, -0.010999999940395355, 1.6782000064849854, -4.325699806213379, -5.073400020599365, -0.8701000213623047, -0.557200014591217, -5.080399990081787, -0.032499998807907104, 1.0161000490188599, -0.21739999949932098, 2.7751998901367188, -4.370500087738037, 0.963100016117096, 1.5303000211715698, -4.85260009765625, -0.7785999774932861, 1.1931999921798706, -4.976600170135498, 5.073999881744385, -0.904699981212616, 0.5019999742507935, -5.073500156402588, 0.913100004196167, -0.48980000615119934 ]

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

1,857.2776

null

PW91D

kJ/mol

null

1,685.967904

kJ/mol

MOPAC_858/PM7_reference

Pd(II)O4 (EWOSUE)

858

0

1

C1=CN2[C](C=C1)O[Pd]1(O2)O[C]2N(O1)C=CC=C2

3.1.0

C1=C[C-]2O[Pd]3(O[C-]4C=CC=CN4O3)ON2C=C1

2024.03.5

C1=C[C]2N(C=C1)O[Pd]3(O2)O[C]4C=CC=CN4O3

20240905

[ "UHF", "PM7" ]

Pd(II)O4 (EWOSUE) H=-33.3 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 ]

[ 46, 8, 8, 8, 8, 6, 6, 1, 6, 1, 6, 1, 6, 1, 6, 6, 1, 6, 1, 6, 1, 6, 1, 7, 7 ]

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

[ 0, 0, 0, 2.1359000205993652, 0, 0, 0.7218000292778015, 0, -1.9490000009536743, -2.136399984359741, 0.0006000000284984708, 0.0006000000284984708, -0.7210999727249146, -0.0017000000225380063, 1.9491000175476074, 1.9364999532699585, -0.023399999365210533, -2.281599998474121, 2.536400079727173, -0.04430000111460686, -3.5487000942230225, 1.8961999416351318, -0.041200000792741776, -4.428199768066406, 3.923099994659424, -0.0681999996304512, -3.6331000328063965, 4.401199817657471, -0.08500000089406967, -4.6153998374938965, 4.712299823760986, -0.07109999656677246, -2.481300115585327, 5.796800136566162, -0.09000000357627869, -2.555799961090088, 4.119500160217285, -0.04859999939799309, -1.2145999670028687, 4.688799858093262, -0.04830000177025795, -0.2784000039100647, -1.9356000423431396, 0.016200000420212746, 2.2822000980377197, -2.5346999168395996, 0.030500000342726707, 3.549799919128418, -1.8941999673843384, 0.02630000002682209, 4.428999900817871, -3.9214000701904297, 0.048700001090765, 3.6350998878479004, -4.398799896240234, 0.06069999933242798, 4.617800235748291, -4.71150016784668, 0.051500000059604645, 2.484100103378296, -5.79610013961792, 0.06589999794960022, 2.559299945831299, -4.1194000244140625, 0.03590000048279762, 1.2167999744415283, -4.6894001960754395, 0.03550000116229057, 0.28119999170303345, 2.772700071334839, -0.02710000053048134, -1.1503000259399414, -2.772599935531616, 0.02019999921321869, 1.1513999700546265 ]

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

-139.3272

null

PW91D

kJ/mol

null

-14.723496

kJ/mol

MOPAC_859/PM7_reference

Pd(II)S2N2 (BEWKAP)

859

0

1

CS[C]1[N]N([Pd]2(S1)SC(=NN2C(C)C)SC)C(C)C

3.1.0

CSC1=NN(C(C)C)[Pd]2(S1)S[C-](SC)[N-]N2C(C)C

2024.03.5

CC(C)N1N=C(SC)S[Pd]12N(C(C)C)[N][C](SC)S2

20240905

[ "UHF", "PM7" ]

Pd(II)S2N2 (BEWKAP) H=73.5 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 ]

[ 46, 16, 16, 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, 16, 16, 7 ]

[ "Pd", "S", "S", "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", "S", "S", "N" ]

[ 0, 0, 0, 1.7699999809265137, 0, 0, -0.6748999953269958, 0, -2.1389999389648438, 0.37400001287460327, -0.24250000715255737, 2.0850000381469727, -1.4365999698638916, 1.5993000268936157, -0.0007999999797903001, -2.0664000511169434, 2.006700038909912, -1.0877000093460083, 2.4925999641418457, 0.008500000461935997, 1.6512000560760498, -0.6937000155448914, -1.1677000522613525, 2.484100103378296, -0.22190000116825104, -2.4472999572753906, 3.174999952316284, -1.4014999866485596, -1.4878000020980835, 1.131600022315979, 4.323299884796143, 0.2004999965429306, 3.7535998821258545, -1.8025000095367432, 1.3125, -2.196700096130371, -1.7021000385284424, 2.3984999656677246, 1.2127000093460083, -3.1702001094818115, 2.275700092315674, 1.6418999433517456, -1.2999000549316406, 3.865799903869629, 1.0240000486373901, -3.716599941253662, 3.106600046157837, -3.224400043487549, -1.398300051689148, -0.6085000038146973, 3.1558001041412354, 0.4447000026702881, -3.035099983215332, 2.5334999561309814, 0.3447999954223633, -2.2095999717712402, 4.0868000984191895, -1.0667999982833862, -3.0820999145507812, 3.4595999717712402, -0.7074999809265137, -1.917099952697754, 0.35589998960494995, -2.216200113296509, -2.2014000415802, 1.2699999809265137, -1.8432999849319458, -0.5633000135421753, 0.661899983882904, 5.356299877166748, 0.4359999895095825, 4.032899856567383, 3.6482999324798584, 0.8705000281333923, 4.299099922180176, 4.09689998626709, -0.8237000107765198, 4.072500228881836, -1.032099962234497, 1.9178999662399292, 1.988800048828125, -3.464600086212158, 1.2285000085830688, 1.7702000141143799, -3.839600086212158, 2.713599920272827, 0.8895000219345093, -3.343600034713745, 2.795799970626831, 2.590100049972534, -1.4168000221252441, 4.427299976348877, 1.9566999673843384, -1.9148999452590942, 4.351399898529053, 0.2549000084400177, -0.25369998812675476, 3.951200008392334, 0.705299973487854, -3.1605000495910645, 3.9504001140594482, -2.7973999977111816, -4.462699890136719, 2.800600051879883, -2.4818999767303467, -4.235899925231934, 3.4475998878479004, -4.127699851989746, 4.158100128173828, 0.3953999876976013, 1.951200008392334, -2.6149001121520996, 1.7342000007629395, -3.6839001178741455, 1.601099967956543, -0.3370000123977661, 2.5576000213623047 ]

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

307.524

null

PW91D

kJ/mol

null

214.007416

kJ/mol

MOPAC_860/PM7_reference

Pd(II)S4 (DTHBPD10)

860

0

1

N[C]1N=C(N)S[Pd]2(S1)S[C](N)N=C(S2)N

3.1.0

NC1=N[C-](N)S[Pd]2(S1)SC(N)=N[C-](N)S2

2024.03.5

C1(=N[C](N)S[Pd]2(S1)SC(=N[C](N)S2)N)N

20240905

[ "PM7" ]

Pd(II)S4 (DTHBPD10) H=34.6 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 ]

[ 46, 16, 16, 6, 6, 7, 7, 7, 1, 1, 1, 1, 16, 16, 6, 6, 7, 7, 7, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1975998878479004, 0, 0, 0.009600000455975533, 0, -2.013400077819824, 2.9245998859405518, 1.0154000520706177, -1.232800006866455, 1.2029000520706177, 0.9822999835014343, -2.9007999897003174, 4.183300018310547, 1.4723000526428223, -1.0202000141143799, 0.9258000254631042, 1.357800006866455, -4.172100067138672, 2.408900022506714, 1.3564000129699707, -2.4405999183654785, 4.670100212097168, 1.993299961090088, -1.7282999753952026, 4.67710018157959, 1.2721999883651733, -0.17000000178813934, 1.601699948310852, 1.8596999645233154, -4.721499919891357, 0.05480000004172325, 1.1288000345230103, -4.610400199890137, -1.9147000312805176, 0.4611999988555908, 0.4163999855518341, 0.29899999499320984, -0.6051999926567078, 2.092099905014038, -2.8673999309539795, -0.579800009727478, 1.5041999816894531, -1.0571999549865723, -1.454699993133545, 2.8101000785827637, -4.217899799346924, -0.5716000199317932, 1.4021999835968018, -2.369999885559082, -1.3579000234603882, 2.4804000854492188, -0.8131999969482422, -2.259200096130371, 3.8738999366760254, -4.787099838256836, -1.100100040435791, 2.04010009765625, -4.690199851989746, -0.021900000050663948, 0.7109000086784363, -1.5662000179290771, -2.7074999809265137, 4.365499973297119, 0.11720000207424164, -2.4019999504089355, 4.2210001945495605 ]

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

144.7664

null

PW91D

kJ/mol

null

175.18408

kJ/mol

MOPAC_861/PM7_reference

Pd(II)S4 (LESSIL)

861

0

1

[NH]C1=C(N)S[Pd]2(S1)SC(=C(S2)[NH])N

3.1.0

[NH-]C1=C(N)S[Pd]2(S1)SC([NH-])=C(N)S2

2024.03.5

C1(=C([NH])S[Pd]2(S1)SC(=C([NH])S2)N)N

20240905

[ "UHF", "PM7" ]

Pd(II)S4 (LESSIL) H=50.3 HR=PW91D

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

[ 46, 16, 16, 7, 7, 6, 6, 16, 16, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.2690000534057617, 0, 0, 0.07320000231266022, 1.9759000539779663, 0, 4.094200134277344, 1.944200038909912, 0.013700000010430813, 2.094399929046631, 3.891400098800659, -0.011900000274181366, 2.7936999797821045, 1.5882999897003174, 0.004399999976158142, 1.7603000402450562, 2.6658999919891357, -0.0034000000450760126, -2.257499933242798, -0.002400000113993883, -0.0003000000142492354, -0.07109999656677246, -1.9752000570297241, -0.0007999999797903001, -2.7888998985290527, -1.5914000272750854, 0.0034000000450760126, -1.7594000101089478, -2.6679000854492188, 0.005499999970197678, -4.0920000076293945, -1.94159996509552, 0.003800000064074993, -2.08870005607605, -3.89490008354187, 0.012600000016391277, 4.831399917602539, 1.2674000263214111, 0.009700000286102295, -4.349599838256836, -2.9154999256134033, 0.007699999958276749, -1.4093999862670898, -4.6392998695373535, 0.014299999922513962, 4.349599838256836, 2.919300079345703, 0.006099999882280827, 1.417799949645996, 4.638599872589111, -0.01899999938905239, -4.825399875640869, -1.2619999647140503, 0.002899999963119626 ]

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

210.4552

null

PW91D

kJ/mol

null

326.682536

kJ/mol

MOPAC_862/PM7_reference

Pd(IV)Cl6(2-) (JIZLOT)

862

-2

1

[Cl-2][Pd](Cl)(Cl)(Cl)(Cl)Cl

3.1.0

Cl[Pd](Cl)(Cl)(Cl)(Cl)Cl

2024.03.5

Cl[Pd](Cl)(Cl)(Cl)(Cl)Cl

20240905

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

Pd(IV)Cl6(2-) (JIZLOT) H=-149.9 HR=PW91D

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

[ 17, 17, 17, 46, 17, 17, 17 ]

[ "Cl", "Cl", "Cl", "Pd", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.9995999336242676, 0, 0, 2.9992001056671143, 0, 3.0092999935150146, 1.5002000331878662, 0.000699999975040555, 1.5032000541687012, 1.4997999668121338, 2.124000072479248, 1.503499984741211, -0.0044999998062849045, 0.0010999999940395355, 3.0046000480651855, 1.499500036239624, -2.122999906539917, 1.5052000284194946 ]

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

-627.1816

null

PW91D

kJ/mol

null

-764.684576

kJ/mol

MOPAC_863/PM7_reference

Pd(IV)N2Cl4 (BOKHAK)

863

0

1

Cl[Pd]1(Cl)(Cl)(Cl)N2C=CC=C[C]2C2=CC=C[CH]N12

3.1.0

Cl[Pd]1(Cl)(Cl)(Cl)N2[CH-]C=CC=C2[C-]2C=CC=CN21

2024.03.5

C1=C[CH]N2C(=C1)[C]3C=CC=CN3[Pd]2(Cl)(Cl)(Cl)Cl

20240905

[ "UHF", "PM7" ]

Pd(IV)N2Cl4 (BOKHAK) H=3.5 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 ]

[ 46, 17, 17, 17, 17, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.286900043487549, 0, 0, 0.13099999725818634, 0, -2.2827999591827393, -0.22660000622272491, 2.182300090789795, 0.2502000033855438, -0.2605000138282776, -2.183199882507324, 0.21089999377727509, -2.1201000213623047, 0.018699999898672104, 0.20350000262260437, -0.29809999465942383, -0.021299999207258224, 2.1103999614715576, -2.9786999225616455, 0.03720000013709068, -0.8366000056266785, -4.367300033569336, 0.039500001817941666, -0.6523000001907349, -4.874300003051758, 0.021700000390410423, 0.6428999900817871, -3.99180006980896, 0.0034000000450760126, 1.7258000373840332, -2.6166000366210938, 0.00279999990016222, 1.4801000356674194, -1.59660005569458, -0.015300000086426735, 2.5473999977111816, -1.9068000316619873, -0.025299999862909317, 3.9093000888824463, -0.866599977016449, -0.04190000146627426, 4.841800212860107, 0.45089998841285706, -0.0478999987244606, 4.395699977874756, 0.7003999948501587, -0.03750000149011612, 3.017199993133545, -2.5069000720977783, 0.04969999939203262, -1.837399959564209, -5.030300140380859, 0.05460000038146973, -1.517199993133545, -5.951600074768066, 0.02239999920129776, 0.8177000284194946, -4.376699924468994, -0.00989999994635582, 2.74399995803833, -2.9423000812530518, -0.019999999552965164, 4.244999885559082, -1.0911999940872192, -0.04989999905228615, 5.9096999168396, 1.2843999862670898, -0.06040000170469284, 5.097899913787842, 1.7228000164031982, -0.04230000078678131, 2.594399929046631 ]

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

14.644

null

PW91D

kJ/mol

null

24.41364

kJ/mol

MOPAC_864/PM7_reference

PdC2Br2 (AMIPER)

864

0

1

CN1C=CN2[C]1[Pd][C]1N(C)C=CN1C2.[Br].[Br]

3.1.0

Br.Br.CN1C=CN2CN3C=CN(C)[C-]3[Pd][C-]12

2024.03.5

CN1C=CN2CN3C=CN(C)[C]3[Pd][C]12.[Br].[Br]

20240905

[ "UHF", "PM7" ]

PdC2Br2 (AMIPER) H=50.2 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 ]

[ 46, 35, 35, 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 ]

[ "Pd", "Br", "Br", "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" ]

[ 0, 0, 0, 2.4565000534057617, 0, 0, -0.9577000141143799, 0, -2.290299892425537, -3.399899959564209, -0.00019999999494757503, -0.00009999999747378752, -1.9853999614715576, 1.5332000255584717, 0.6876999735832214, -0.050200000405311584, 1.4782999753952026, 2.122999906539917, 0.9362000226974487, -0.11420000344514847, 3.267400026321411, -2.0657999515533447, 0.25699999928474426, 0.11010000109672546, -4.160200119018555, 1.059399962425232, 0.5540000200271606, -3.273200035095215, 2.018399953842163, 0.9939000010490417, -3.9746999740600586, -1.1944999694824219, -0.5946000218391418, -0.6690000295639038, 2.1082000732421875, 0.958899974822998, 0.541100025177002, 0.2102999985218048, 2.002000093460083, 0.5666000247001648, 0.8980000019073486, 4.187300205230713, -0.0706000030040741, 1.888800024986267, 3.4732000827789307, 1.6288000345230103, -1.3385000228881836, 3.6305999755859375, -5.230999946594238, 1.0418000221252441, 0.5723000168800354, -3.442199945449829, 2.9642999172210693, 1.4651999473571777, -4.241700172424316, -1.0082000494003296, -1.6555999517440796, -4.874300003051758, -1.5231000185012817, -0.04809999838471413, -3.2320001125335693, -2.0202999114990234, -0.5828999876976013, 0.039799999445676804, 1.905400037765503, -0.010200000368058681, -0.7412999868392944, 3.2146999835968018, 1.0967999696731567, 0.79339998960495, 0.828499972820282, 5.231500148773193, -0.5002999901771545, 2.8157999515533447, 3.7920000553131104, 2.718400001525879, -1.1562000513076782, 3.7235000133514404, 1.486799955368042, -2.1038999557495117, 2.8378000259399414, 1.2496999502182007, -1.7472000122070312, 4.582399845123291 ]

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

210.0368

null

PW91D

kJ/mol

null

281.809136

kJ/mol

MOPAC_865/PM7_reference

Pentacyanonickelate(II) ion

865

-3

3

N#C[Ni-3](C#N)(C#N)(C#N)C#N

3.1.0

N#C[Ni](C#N)(C#N)(C#N)C#N

2024.03.5

C(#N)[Ni](C#N)(C#N)(C#N)C#N

20240905

[ "UHF", "SYMMETRY", "CHARGE=-3", "RELSCF=10", "TRIPLET", "PM7" ]

Pentacyanonickelate(II) ion H=258.9 HR=PW91D

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

[ 28, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7 ]

[ "Ni", "C", "C", "C", "C", "C", "N", "N", "N", "N", "N" ]

[ 0, 0, 0, 1.971500039100647, 0, 0, -0.4961000084877014, 0, -1.957200050354004, -0.4961000084877014, -1.957200050354004, -0.0003000000142492354, -0.4961000084877014, -0.00019999999494757503, 1.957200050354004, -0.4961000084877014, 1.957200050354004, 0, 3.15120005607605, 0, -0.0038999998942017555, -0.7554000020027161, 0.002300000051036477, -3.1096999645233154, -0.7554000020027161, -3.1096999645233154, -0.005200000014156103, -0.7554000020027161, -0.0024999999441206455, 3.1096999645233154, -0.7554000020027161, 3.1096999645233154, -0.000699999975040555 ]

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

1,083.2376

null

PW91D

kJ/mol

null

1,023.557024

kJ/mol

MOPAC_866/PM7_reference

Phosphorus triiodide

866

0

1

IP(I)I

3.1.0

IP(I)I

2024.03.5

P(I)(I)I

20240905

[ "PM7" ]

Phosphorus triiodide H=4.3 HR=GUESS

[ 1, 2, 3, 4 ]

[ 15, 53, 53, 53 ]

[ "P", "I", "I", "I" ]

[ 0, 0, 0, 2.52239990234375, 0, 0, -0.579800009727478, 0, -2.4489998817443848, -0.5794000029563904, -2.3345999717712402, 0.7408000230789185 ]

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

17.9912

null

GUESS

kJ/mol

null

-2.372328

kJ/mol

MOPAC_867/PM7_reference

Platinum, 1D(g) 5d(8)6s(2)

867

0

1

[Pt]

3.1.0

[Pt]

2024.03.5

[Pt]

20240905

[ "OPEN(10,6)", "MECI", "PM7" ]

Platinum, 1D(g) 5d(8)6s(2) H=64.1 ROOT=2,1,D(G) HR=NIST

[ 1 ]

[ 78 ]

[ "Pt" ]

[ 0, 0, 0 ]

[]

268.1944

null

NIST

kJ/mol

null

546.329984

kJ/mol

MOPAC_868/PM7_reference

Platinum, 1D(g) 5d(9)6s(1)

868

0

1

[Pt]

3.1.0

[Pt]

2024.03.5

[Pt]

20240905

[ "OPEN(10,6)", "MECI", "PM7" ]

Platinum, 1D(g) 5d(9)6s(1) H=8.3 ROOT=1,1,D(G) HR=NIST

[ 1 ]

[ 78 ]

[ "Pt" ]

[ 0, 0, 0 ]

[]

34.7272

null

NIST

kJ/mol

null

546.329984

kJ/mol

MOPAC_869/PM7_reference

Platinum, 1G(g) 5d(8)6s(2)

869

0

1

[Pt]

3.1.0

[Pt]

2024.03.5

[Pt]

20240905

[ "OPEN(10,6)", "MECI", "PM7" ]

Platinum, 1G(g) 5d(8)6s(2) H=50.7 ROOT=1,1,G(G) HR=NIST

[ 1 ]

[ 78 ]

[ "Pt" ]

[ 0, 0, 0 ]

[]

212.1288

null

NIST

kJ/mol

null

546.329984

kJ/mol

MOPAC_870/PM7_reference

Platinum, 1S(g) 5d(10)6s(0)

870

0

1

[Pt]

3.1.0

[Pt]

2024.03.5

[Pt]

20240905

[ "OPEN(10,6)", "MECI", "PM7" ]

Platinum, 1S(g) 5d(10)6s(0) H=5.5 ROOT=1,1,S(G) HR=NIST

[ 1 ]

[ 78 ]

[ "Pt" ]

[ 0, 0, 0 ]

[]

23.012

null

NIST

kJ/mol

null

546.329984

kJ/mol

MOPAC_871/PM7_reference

Platinum, 3F(g) 5d(8)6s(2)

871

0

1

[Pt]

3.1.0

[Pt]

2024.03.5

[Pt]

20240905

[ "OPEN(10,6)", "MECI", "PM7" ]

Platinum, 3F(g) 5d(8)6s(2) H=9.1 ROOT=1,3,F(G) HR=NIST

[ 1 ]

[ 78 ]

[ "Pt" ]

[ 0, 0, 0 ]

[]

38.0744

null

NIST

kJ/mol

null

546.329984

kJ/mol

MOPAC_872/PM7_reference

Platinum, atom

872

0

1

[Pt]

3.1.0

[Pt]

2024.03.5

[Pt]

20240905

[ "OPEN(10,6)", "MECI", "PM7" ]

Platinum, atom H=135.2 HR=JANAF86

[ 1 ]

[ 78 ]

[ "Pt" ]

[ 0, 0, 0 ]

[]

565.6768

null

JANAF86

kJ/mol

null

546.329984

kJ/mol

MOPAC_873/PM7_reference

Platinum, cation

873

1

2

[Pt+]

3.1.0

[Pt]

2024.03.5

[Pt]

20240905

[ "OPEN(9,6)", "MECI", "CHARGE=1", "PM7" ]

Platinum, cation H=341.8 HR=NIST

[ 1 ]

[ 78 ]

[ "Pt" ]

[ 0, 0, 0 ]

[]

1,430.0912

null

NIST

kJ/mol

null

1,504.227496

kJ/mol

MOPAC_874/PM7_reference

Pt(C2)Cl3(-) (XIVSOK) (Zeise's salt)

874

-1

1

[Pt-]C[CH2].[Cl].[Cl].[Cl]

3.1.0

[CH2-]C[Pt].[Cl-].[Cl-].[Cl-]

2024.03.5

[CH2]C[Pt].[Cl].[Cl].[Cl]

20240905

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

Pt(C2)Cl3(-) (XIVSOK) (Zeise's salt) H=-113.8 HR=PW91D

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

[ 78, 17, 17, 17, 6, 1, 1, 6, 1, 1 ]

[ "Pt", "Cl", "Cl", "Cl", "C", "H", "H", "C", "H", "H" ]

[ 0, 0, 0, 2.3010001182556152, 0, 0, -0.03099999949336052, 0, -2.250699996948242, -2.300299882888794, 0.0019000000320374966, 0.06310000270605087, 0.030799999833106995, 0.7177000045776367, 1.9459999799728394, -0.8464000225067139, 1.2730000019073486, 2.2534000873565674, 0.9211999773979187, 1.2639000415802002, 2.2309000492095947, 0.024000000208616257, -0.7296000123023987, 1.9420000314712524, -0.8592000007629395, -1.277500033378601, 2.244999885559082, 0.9092000126838684, -1.2860000133514404, 2.2225000858306885 ]

[ 1, 5, 1, 5, 8, 1, 5, 7, 1, 5, 6, 1, 8, 10, 1, 8, 9, 1 ]

-476.1392

null

PW91D

kJ/mol

null

-412.232784

kJ/mol

MOPAC_875/PM7_reference

Pt(II)2Br6(2-) (ETABPT)

875

-2

1

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

3.1.0

Br[Pt](Br)Br.Br[Pt](Br)Br

2024.03.5

Br[Pt](Br)Br.Br[Pt](Br)Br

20240905

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

Pt(II)2Br6(2-) (ETABPT) H=-131.5 HR=PW91D

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

[ 78, 78, 35, 35, 35, 35, 35, 35 ]

[ "Pt", "Pt", "Br", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 3.619800090789795, 0, 0, 1.8097000122070312, 0, -1.646299958229065, 1.8099000453948975, -0.010599999688565731, 1.6461000442504883, 5.334400177001953, 0.01119999960064888, -1.7568000555038452, 5.338200092315674, 0.00039999998989515007, 1.7516000270843506, -1.7144999504089355, -0.00019999999494757503, 1.7568000555038452, -1.7187999486923218, 0.011599999852478504, -1.7511999607086182 ]

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

-550.196

null

PW91D

kJ/mol

null

-535.309328

kJ/mol

MOPAC_876/PM7_reference

Pt(II)Br2N2 (ACHPTB)

876

0

1

Br[Pt]1(Br)[NH2]C2[C](N1)CCCC2

3.1.0

Br[Pt]1(Br)N[C-]2CCCCC2[NH2+]1

2024.03.5

C1CC[C]2C(C1)[NH2][Pt](N2)(Br)Br

20240905

[ "UHF", "PM7" ]

Pt(II)Br2N2 (ACHPTB) H=-18.8 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 ]

[ 78, 35, 35, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.384000062942505, 0, 0, -0.10249999910593033, 0, -2.3817999362945557, -1.9688999652862549, -0.0026000000070780516, 0.20399999618530273, -0.09099999815225601, -0.02410000003874302, 2.101099967956543, -2.4751999378204346, 0.08550000190734863, 1.3990000486373901, -1.5154000520706177, 0.1996999979019165, 2.577399969100952, -1.9003000259399414, -0.8080999851226807, 3.6714999675750732, -3.3710999488830566, -0.6327000260353088, 4.062900066375732, -4.275300025939941, -0.8543999791145325, 2.8457999229431152, -3.930999994277954, 0.13570000231266022, 1.7243000268936157, -2.5866000652313232, -0.07079999893903732, -0.5934000015258789, 0.5171999931335449, 0.6845999956130981, 2.505500078201294, 0.24660000205039978, -0.9309999942779541, 2.420599937438965, -1.2556999921798706, -0.6805999875068665, 4.5619001388549805, -3.6373000144958496, -1.3460999727249146, 4.867300033569336, -4.173299789428711, -1.8952000141143799, 2.4804000854492188, -4.208499908447266, 1.1675000190734863, 2.0369999408721924, -1.5961999893188477, 1.24590003490448, 2.977400064468384, -1.7337000370025635, -1.847100019454956, 3.3180999755859375, -3.54229998588562, 0.3727000057697296, 4.492000102996826, -5.338200092315674, -0.7436000108718872, 3.1345999240875244, -4.563199996948242, -0.07320000231266022, 0.8363000154495239 ]

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

-78.6592

null

PW91D

kJ/mol

null

-84.583744

kJ/mol

MOPAC_877/PM7_reference

Pt(II)Br2N2 (BGLYPT)

877

0

1

OC(=O)C[NH2][Pt]([NH2]CC(=O)O)(Br)Br

3.1.0

O=C(O)C[NH2+][Pt](Br)(Br)[NH2+]CC(=O)O

2024.03.5

C(C(=O)O)[NH2][Pt]([NH2]CC(=O)O)(Br)Br

20240905

[ "UHF", "PM7" ]

Pt(II)Br2N2 (BGLYPT) H=-203.4 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 ]

[ 78, 35, 35, 7, 8, 8, 8, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8 ]

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

[ 0, 0, 0, 2.3850998878479004, 0, 0, -0.2851000130176544, 0, -2.3645999431610107, -2.1303000450134277, 0.04280000180006027, 0.0794999971985817, -1.1796000003814697, 2.681299924850464, 0.7157999873161316, -2.1782000064849854, 0.9702000021934509, 2.8173000812530518, -1.2734999656677246, 2.917799949645996, 3.47160005569458, 0.23149999976158142, -0.11339999735355377, 2.1205999851226807, -2.817199945449829, 1.2869999408721924, -0.4146000146865845, -2.4677000045776367, 2.4971001148223877, 0.45669999718666077, 0.2240000069141388, 1.201799988746643, 2.8480000495910645, -1.2050000429153442, 1.6634999513626099, 3.018199920654297, -0.5019999742507935, 1.9144999980926514, 0.28999999165534973, -2.1661999225616455, 3.3468000888824463, 3.2852001190185547, -2.505500078201294, -0.7595999836921692, -0.42980000376701355, -2.391900062561035, -0.08179999887943268, 1.0637999773025513, -0.527899980545044, -0.6960999965667725, 2.4839000701904297, 1.0994000434875488, -0.607699990272522, 2.3487000465393066, -2.5237998962402344, 1.4993000030517578, -1.469099998474121, -3.9235000610351562, 1.163100004196167, -0.42590001225471497, 0.7965999841690063, 1.9573999643325806, 2.2421998977661133, 0.7325999736785889, 1.1556999683380127, 3.8359999656677246, -3.2992000579833984, 3.246500015258789, 0.899399995803833 ]

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

-851.0256

null

PW91D

kJ/mol

null

-895.811136

kJ/mol

MOPAC_878/PM7_reference

Pt(II)C4Cl2 (BOFTEV)

878

0

1

[CH2]C[Pt].[CH2][CH2].[Cl].[Cl]

3.1.0

[CH2-]C[Pt].[CH2-][CH2-].[Cl-].[Cl-]

2024.03.5

[CH2][CH2].[CH2]C[Pt].[Cl].[Cl]

20240905

[ "UHF", "PM7" ]

Pt(II)C4Cl2 (BOFTEV) H=-8.1 HR=PW91D

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

[ 78, 17, 17, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Pt", "Cl", "Cl", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.2414000034332275, 0, 0, -0.04580000042915344, 0, -2.2411999702453613, -2.0083000659942627, -0.7123000025749207, -0.06480000168085098, -2.0104000568389893, 0.7067000269889832, -0.05779999867081642, 0.09529999643564224, -0.7103000283241272, 2.0071001052856445, 0.09809999912977219, 0.7085999846458435, 2.0071001052856445, -2.2295000553131104, -1.2755999565124512, -0.9717000126838684, -2.3264999389648438, -1.2907999753952026, 0.7954999804496765, -2.232100009918213, 1.2788000106811523, -0.9592999815940857, -2.3299999237060547, 1.2766000032424927, 0.8079000115394592, -0.7628999948501587, -1.2826999425888062, 2.341099977493286, 1.0025999546051025, -1.2790000438690186, 2.2137999534606934, -0.7581999897956848, 1.2847000360488892, 2.3405001163482666, 1.0069999694824219, 1.2747999429702759, 2.212899923324585 ]

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

-33.8904

null

PW91D

kJ/mol

null

22.924136

kJ/mol

MOPAC_879/PM7_reference

Pt(II)Cl2N2 (BALTIR)

879

0

1

OC(=O)C[NH2][Pt]([NH2]CC(=O)O)(Cl)Cl

3.1.0

O=C(O)C[NH2+][Pt](Cl)(Cl)[NH2+]CC(=O)O

2024.03.5

C(C(=O)O)[NH2][Pt]([NH2]CC(=O)O)(Cl)Cl

20240905

[ "UHF", "PM7" ]

Pt(II)Cl2N2 (BALTIR) H=-224.7 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 ]

[ 78, 17, 17, 7, 8, 8, 8, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8 ]

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

[ 0, 0, 0, 2.261199951171875, 0, 0, -0.3968000113964081, 0, -2.2260000705718994, 0.26109999418258667, 0.07169999927282333, 2.0699000358581543, 0.5920000076293945, -0.018300000578165054, 4.63670015335083, -4.8028998374938965, -2.415299892425537, 0, -4.470600128173828, -0.45649999380111694, 1.0154000520706177, -2.084399938583374, 0.06530000269412994, 0.09860000014305115, 0.7659000158309937, -1.2235000133514404, 2.631200075149536, 0.840399980545044, -1.2577999830245972, 4.130799770355225, -2.706899881362915, -1.2276999950408936, -0.3400000035762787, -4.085400104522705, -1.4773999452590942, 0.1981000006198883, -0.6044999957084656, 0.3224000036716461, 2.543100118637085, 0.9300000071525574, 0.8167999982833862, 2.2997000217437744, -2.3966000080108643, 0.28139999508857727, 1.0436999797821045, -2.437299966812134, 0.8241999745368958, -0.4921000003814697, 0.12349999696016312, -2.059999942779541, 2.255000114440918, 1.7869000434875488, -1.44159996509552, 2.2081000804901123, -2.0176000595092773, -2.065999984741211, -0.03959999978542328, -2.7286999225616455, -1.281499981880188, -1.4620000123977661, 0.6481999754905701, 0.03519999980926514, 5.624100208282471, -5.3796000480651855, -0.5638999938964844, 1.393399953842163, 1.0706000328063965, -2.190500020980835, 4.844900131225586 ]

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

-940.1448

null

PW91D

kJ/mol

null

-902.3842

kJ/mol

MOPAC_880/PM7_reference

Pt(II)Cl2N2 (CCENPT)

880

0

1

Cl[Pt]1(Cl)[NH2]CC[NH2]1

3.1.0

Cl[Pt]1(Cl)[NH2+]CC[NH2+]1

2024.03.5

C1C[NH2][Pt]([NH2]1)(Cl)Cl

20240905

[ "UHF", "PM7" ]

Pt(II)Cl2N2 (CCENPT) H=-40.3 HR=PW91D

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

[ 78, 7, 7, 17, 1, 1, 17, 6, 1, 1, 1, 1, 6, 1, 1 ]

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

[ 0, 0, 0, 2.0659000873565674, 0, 0, 0.20890000462532043, 0, -2.0553998947143555, -0.07819999754428864, 0.02370000071823597, 2.2599000930786133, 2.5580999851226807, 1.4422999620437622, -1.5068000555038452, 3.6135001182556152, 0.007499999832361937, -1.5388000011444092, -2.256200075149536, -0.0203000009059906, -0.15289999544620514, 1.636299967765808, -0.3278999924659729, -2.4186999797821045, -0.4185999929904938, -0.6815999746322632, -2.4816999435424805, -0.04309999942779541, 0.9160000085830688, -2.4230000972747803, 1.7657999992370605, -1.4328999519348145, -2.400399923324585, 1.8968000411987305, 0.007699999958276749, -3.440200090408325, 2.569000005722046, 0.33649998903274536, -1.382200002670288, 2.4272000789642334, 0.6773999929428101, 0.6714000105857849, 2.4065001010894775, -0.9176999926567078, 0.2815999984741211 ]

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

-168.6152

null

PW91D

kJ/mol

null

-103.9724

kJ/mol

MOPAC_881/PM7_reference

Pt(II)Cl2N2C2 (BHZEPT)

881

0

3

CN[N]C(=C(N([Pt][CH][CH])NC)C)C.[Cl].[Cl]

3.1.0

[CH-2][CH-][Pt]N(NC)C(C)=C(C)[N-]NC.[Cl-].[Cl-]

2024.03.5

CC(=C(C)N(NC)[Pt][CH][CH])[N]NC.[Cl].[Cl]

20240905

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

Pt(II)Cl2N2C2 (BHZEPT) H=92.5 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 ]

[ 78, 7, 7, 6, 6, 17, 6, 17, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6 ]

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

[ 0, 0, 0, 2.98580002784729, 0, 0, 0.7275000214576721, 1.8097000122070312, 0, -1.1158000230789185, -1.7252999544143677, -0.18610000610351562, 0.029500000178813934, -2.049499988555908, 0.27390000224113464, -0.6258000135421753, 0.24619999527931213, 2.164599895477295, -1.163699984550476, 2.5371999740600586, -1.2710000276565552, 0.5947999954223633, -0.15710000693798065, -2.213900089263916, 3.068700075149536, 1.3324999809265137, 0.4431000053882599, 3.592099905014038, -0.32409998774528503, -1.1327999830245972, 4.394000053405762, 1.7365000247955322, 1.0038000345230103, 3.4467999935150146, -1.7473000288009644, -1.4890999794006348, 0.3776000142097473, 3.7374000549316406, -0.5203999876976013, 1.1532000303268433, 3.8257999420166016, 1.6753000020980835, 2.480299949645996, 4.275700092315674, 0.5680000185966492, 2.7985000610351562, 3.4263999462127686, 2.087599992752075, -1.6956000328063965, 1.6031999588012695, -0.9717000126838684, -0.7892000079154968, 2.4124999046325684, -2.2997000217437744, -1.9007999897003174, 3.3571999073028564, -1.2516000270843506, -2.0861001014709473, -1.9056999683380127, -0.5180000066757202, 0.7821000218391418, -2.6742000579833984, 0.6359000205993652, 3.5838000774383545, 0.3260999917984009, -1.9164999723434448, 4.361999988555908, 1.7533999681472778, 2.1059000492095947, 5.1921000480651855, 1.027500033378601, 0.732200026512146, 4.708899974822998, 2.7293999195098877, 0.6575000286102295, 3.354599952697754, -2.3729000091552734, -0.5821999907493591, 2.5645999908447266, -1.936400055885315, -2.126699924468994, 4.354899883270264, -2.057499885559082, -2.032099962234497, -0.11089999973773956, 2.8664000034332275, -0.2840999960899353, 1.9763000011444092, 2.168299913406372, 0.5357999801635742, 2.105799913406372, 3.486599922180176, 1.232699990272522 ]

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

387.02

null

PW91D

kJ/mol

null

327.410552

kJ/mol

MOPAC_882/PM7_reference

Pt(II)Cl2NC2 (ETDMAX)

882

0

1

[CH][CH][Pt][NH](C)C.[Cl].[Cl]

3.1.0

[CH-2][CH-][Pt][NH+](C)C.[Cl-].[Cl-]

2024.03.5

C[NH](C)[Pt][CH][CH].[Cl].[Cl]

20240905

[ "UHF", "PM7" ]

Pt(II)Cl2NC2 (ETDMAX) H=15.4 HR=PW91D

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

[ 78, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 17, 17, 6 ]

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

[ 0, 0, 0, 2.096100091934204, 0, 0, -1.9836000204086304, 0, -0.5583999752998352, 1.7071000337600708, -0.002099999925121665, 1.2086999416351318, -2.3940000534057617, 1.2657999992370605, -1.24590003490448, -1.9108999967575073, -2.0929999351501465, -0.9664000272750854, -3.4305999279022217, -1.311900019645691, -1.5094000101089478, -1.9306999444961548, -1.0810999870300293, -2.4321000576019287, 2.7836999893188477, 0.0006000000284984708, -0.786300003528595, -2.5532000064849854, -0.07159999758005142, 0.3142000138759613, 1.813599944114685, -0.0026000000070780516, 2.2486000061035156, -2.037400007247925, 2.1303000450134277, -0.6535000205039978, -1.9394999742507935, 1.3479000329971313, -2.249500036239624, -3.482599973678589, 1.3493000268936157, -1.3668999671936035, 0.43459999561309814, 0.1331000030040741, -2.233299970626831, -0.9380000233650208, -0.13459999859333038, 2.0831000804901123, -2.3450000286102295, -1.1765999794006348, -1.412600040435791 ]

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

64.4336

null

PW91D

kJ/mol

null

58.107392

kJ/mol

MOPAC_883/PM7_reference

Pt(II)Cl3N(-) (APTCPT)

883

-1

1

C[C]1C=CC=C(N1[Pt-](Cl)(Cl)Cl)C

3.1.0

CC1=CC=C[C-](C)N1[Pt](Cl)(Cl)Cl

2024.03.5

C[C]1C=CC=C(C)N1[Pt](Cl)(Cl)Cl

20240905

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

Pt(II)Cl3N(-) (APTCPT) H=-105.2 HR=PW91D

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

[ 78, 17, 17, 7, 17, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.2939999103546143, 0, 0, -0.10339999943971634, 0, -2.26419997215271, 0.08950000256299973, 0.0034000000450760126, 1.9731999635696411, -2.2843000888824463, 0, 0.21140000224113464, 0.0729999989271164, -2.438199996948242, 1.9194999933242798, 0.11659999936819077, -1.1663999557495117, 2.6942999362945557, 0.1800999939441681, -1.1892999410629272, 4.0894999504089355, 0.21879999339580536, 0.006899999920278788, 4.798099994659424, 0.19269999861717224, 1.2003999948501587, 4.0858001708984375, 0.12839999794960022, 1.174399971961975, 2.6898999214172363, 0.10010000318288803, 2.4447999000549316, 1.9118000268936157, -0.8366000056266785, -2.48009991645813, 1.2832000255584717, 0.9126999974250793, -2.483799934387207, 1.1933000087738037, 0.10220000147819519, -3.3294999599456787, 2.546299934387207, 0.19920000433921814, -2.1380999088287354, 4.613999843597412, 0.2680000066757202, 0.009200000204145908, 5.881100177764893, 0.2214999943971634, 2.151700019836426, 4.605999946594238, -0.8011999726295471, 2.4879000186920166, 1.2635999917984009, 0.12319999933242798, 3.3371999263763428, 2.5376999378204346, 0.951200008392334, 2.4879000186920166, 1.1994999647140503 ]

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

-440.1568

null

PW91D

kJ/mol

null

-390.363016

kJ/mol

MOPAC_884/PM7_reference

Pt(II)Cl4(2-) (CULZIS)

884

-2

1

Cl[Pt-2](Cl)(Cl)Cl

3.1.0

Cl[Pt](Cl)(Cl)Cl

2024.03.5

Cl[Pt](Cl)(Cl)Cl

20240905

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

Pt(II)Cl4(2-) (CULZIS) H=-109.5 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 78, 17, 17, 17, 17 ]

[ "Pt", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.3213999271392822, 0, 0, -0.021299999207258224, 0, -2.3213000297546387, -2.3213000297546387, 0, 0.003599999938160181, 0.01850000023841858, 0.00009999999747378752, 2.321199893951416 ]

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

-458.148

null

PW91D

kJ/mol

null

-372.170984

kJ/mol

MOPAC_885/PM7_reference

Pt(II)I2N2 (CUPCAR)

885

0

1

ON1c2ccccc2N([Pt]1(I)I)O

3.1.0

ON1c2ccccc2N(O)[Pt]1(I)I

2024.03.5

C1=CC2=C(C=C1)N(O)[Pt](N2O)(I)I

20240905

[ "UHF", "PM7" ]

Pt(II)I2N2 (CUPCAR) H=32.2 HR=PW91D

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

[ 78, 53, 53, 7, 7, 8, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.524199962615967, 0, 0, -0.17170000076293945, 0, -2.518399953842163, -0.16449999809265137, -0.0032999999821186066, 2.065700054168701, -2.049499988555908, -0.0071000000461936, 0.3050999939441681, 0.7415000200271606, -0.007799999788403511, 3.090100049972534, -3.13319993019104, 0.010700000450015068, -0.5285999774932861, -1.4261000156402588, -0.01889999955892563, 2.5894999504089355, -2.4860000610351562, -0.017500000074505806, 1.5996999740600586, -3.8385000228881836, -0.026900000870227814, 2.0360000133514404, -4.129499912261963, -0.04019999876618385, 3.3833000659942627, -3.093400001525879, -0.04349999874830246, 4.350900173187256, -1.7690999507904053, -0.03220000118017197, 3.9688000679016113, 1.6588000059127808, 0.03660000115633011, 2.669300079345703, -2.7760000228881836, -0.009600000455975533, -1.4732999801635742, -4.635900020599365, -0.02459999918937683, 1.2908999919891357, -5.165900230407715, -0.04839999973773956, 3.7225000858306885, -3.3612000942230225, -0.05480000004172325, 5.407899856567383, -0.9714000225067139, -0.033799998462200165, 4.713500022888184 ]

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

134.7248

null

PW91D

kJ/mol

null

73.571456

kJ/mol

MOPAC_886/PM7_reference

Pt(II)I2N2 (DIPYPT)

886

0

1

I[Pt](N1[CH]C=CC=C1)(N1[CH]C=CC=C1)I

3.1.0

I[Pt](I)(N1C=CC=C[CH-]1)N1C=CC=C[CH-]1

2024.03.5

C1=C[CH]N(C=C1)[Pt](N2C=CC=C[CH]2)(I)I

20240905

[ "UHF", "PM7" ]

Pt(II)I2N2 (DIPYPT) H=56.0 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 ]

[ 78, 53, 7, 6, 6, 6, 6, 6, 53, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Pt", "I", "N", "C", "C", "C", "C", "C", "I", "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.5820999145507812, 0, 0, 0.00039999998989515007, 0, -1.9771000146865845, 0.016499999910593033, 1.1669000387191772, -2.6760001182556152, 0.019099999219179153, 1.1971999406814575, -4.069300174713135, 0.004900000058114529, -0.0031999999191612005, -4.777400016784668, -0.012000000104308128, -1.2020000219345093, -4.06689977645874, -0.013299999758601189, -1.1682000160217285, -2.673799991607666, -2.5820000171661377, 0.0007999999797903001, -0.00019999999494757503, -0.00009999999747378752, -0.002300000051036477, 1.9769999980926514, -0.02800000086426735, -1.1713000535964966, 2.6721999645233154, 0.027000000700354576, 1.1633000373840332, 2.6777000427246094, -0.029899999499320984, -1.2064000368118286, 4.065400123596191, 0.02710000053048134, 1.1920000314712524, 4.071000099182129, -0.0026000000070780516, -0.008799999952316284, 4.777699947357178, 0.02759999968111515, 2.091399908065796, -2.0757999420166016, 0.03240000084042549, 2.1530001163482666, -4.592800140380859, 0.0071000000461936, -0.004100000020116568, -5.867499828338623, -0.023399999365210533, -2.15910005569458, -4.588200092315674, -0.02630000002682209, -2.091200113296509, -2.0713000297546387, -0.04919999837875366, -2.0936999320983887, 2.0690999031066895, 0.04899999871850014, 2.0885000228881836, 2.078700065612793, -0.052799999713897705, -2.1638998985290527, 4.5854997634887695, 0.0494999997317791, 2.1470000743865967, 4.595799922943115, -0.0035000001080334187, -0.011300000362098217, 5.867800235748291 ]

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

234.304

null

PW91D

kJ/mol

null

173.7406

kJ/mol

MOPAC_887/PM7_reference

Pt(II)N2Cl2 (CCAPGC10)

887

0

1

OC(=O)C[NH2][Pt](Cl)(Cl)[NH3]

3.1.0

[NH3+][Pt](Cl)(Cl)[NH2+]CC(=O)O

2024.03.5

C(C(=O)O)[NH2][Pt]([NH3])(Cl)Cl

20240905

[ "UHF", "GNORM=5", "PM7" ]

Pt(II)N2Cl2 (CCAPGC10) H=-152.4 HR=PW91D

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

[ 78, 17, 17, 7, 7, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.290800094604492, 0, 0, -2.2918999195098877, 0, -0.0010000000474974513, -0.0003000000142492354, -1.7144999504089355, -1.0830999612808228, 0.00039999998989515007, 1.742400050163269, 1.0370999574661255, -0.11810000240802765, -2.8898000717163086, -0.15360000729560852, -0.19689999520778656, -4.218500137329102, -0.8483999967575073, -0.2989000082015991, -5.3094000816345215, -0.3646000027656555, -0.1340000033378601, -4.039000034332275, -2.196700096130371, -0.1882999986410141, -4.884099960327148, -2.712899923324585, -0.7824000120162964, -1.7380000352859497, -1.7437000274658203, 0.8510000109672546, -1.815600037574768, -1.6419999599456787, -0.8104000091552734, 2.3036000728607178, 0.8112999796867371, -0.010099999606609344, 1.5687999725341797, 2.0318000316619873, 0.8213000297546387, 2.2952001094818115, 0.8270999789237976, -1.0268000364303589, -2.749799966812134, 0.4959000051021576, 0.7487000226974487, -2.8815999031066895, 0.560699999332428 ]

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

-637.6416

null

PW91D

kJ/mol

null

-596.090296

kJ/mol

MOPAC_888/PM7_reference

Pt(II)N2Cl2 (CUKRAB)

888

0

1

[NH3][Pt](Cl)(Cl)[NH3]

3.1.0

[NH3+][Pt]([NH3+])(Cl)Cl

2024.03.5

[NH3][Pt]([NH3])(Cl)Cl

20240905

[ "UHF", "PM7" ]

Pt(II)N2Cl2 (CUKRAB) H=-53.8 HR=PW91D

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

[ 78, 17, 17, 7, 7, 1, 1, 1, 1, 1, 1 ]

[ "Pt", "Cl", "Cl", "N", "N", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.2643001079559326, 0, 0, -0.4099999964237213, 0, -2.226900100708008, -2.0880000591278076, -0.00009999999747378752, 0.059700001031160355, 0.32019999623298645, 0.0006000000284984708, 2.064199924468994, -2.444000005722046, -0.8133000135421753, -0.42910000681877136, -2.4751999378204346, -0.008299999870359898, 0.9851999878883362, -2.4442999362945557, 0.8208000063896179, -0.4153999984264374, 0.8654999732971191, -0.8123000264167786, 2.3264000415802, -0.5195000171661377, -0.006800000090152025, 2.613100051879883, 0.8521999716758728, 0.8217999935150146, 2.327500104904175 ]

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

-225.0992

null

PW91D

kJ/mol

null

-175.03764

kJ/mol

MOPAC_889/PM7_reference

Pt(II)N2ClO (ACHGLP10)

889

0

1

[NH3][Pt]1(Cl)[NH2]CC(=O)O1

3.1.0

[NH3+][Pt]1(Cl)[NH2+]CC(=O)O1

2024.03.5

C1C(=O)O[Pt]([NH3])([NH2]1)Cl

20240905

[ "UHF", "PM7" ]

Pt(II)N2ClO (ACHGLP10) H=-99.0 HR=PW91D

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

[ 78, 17, 7, 7, 8, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.2625999450683594, 0, 0, 0.4108000099658966, 0, -2.0285000801086426, -2.070499897003174, 0.00039999998989515007, -0.025800000876188278, -0.38179999589920044, -0.04769999906420708, 1.9802000522613525, -1.9177000522613525, 0.39879998564720154, 3.52239990234375, -2.5761001110076904, 0.6317999958992004, 1.2346999645233154, -1.5678000450134277, 0.3125999867916107, 2.3714001178741455, -0.4205000102519989, 0.0031999999191612005, -2.5934998989105225, 0.9509999752044678, -0.8190000057220459, -2.2927000522613525, 0.9574999809265137, 0.8148000240325928, -2.291800022125244, -2.4542999267578125, 0.49459999799728394, -0.8248999714851379, -2.407099962234497, -0.9617999792098999, -0.07850000262260437, -2.637399911880493, 1.7337000370025635, 1.128499984741211, -3.5810000896453857, 0.2793999910354614, 1.527999997138977 ]

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

-414.216

null

PW91D

kJ/mol

null

-339.954184

kJ/mol

MOPAC_890/PM7_reference

Pt(II)N2O2 (CAGDUJ)

890

0

1

O=C1CC(=O)O[Pt]2(O1)NC=CN2

3.1.0

O=C1CC(=O)O[Pt]2(NC=CN2)O1

2024.03.5

C1C(=O)O[Pt]2(NC=CN2)OC1=O

20240905

[ "UHF", "PM7" ]

Pt(II)N2O2 (CAGDUJ) H=-104.3 HR=PW91D

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

[ 78, 8, 8, 7, 6, 6, 6, 1, 1, 1, 1, 8, 7, 6, 6, 1, 8, 1 ]

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

[ 0, 0, 0, 1.9472999572753906, 0, 0, 3.9451000690460205, 0, 0.9132999777793884, -0.2985999882221222, 1.3581000566482544, -1.2843999862670898, 2.7590999603271484, -0.14509999752044678, 1.0383000373840332, 2.089400053024292, -0.4675000011920929, 2.355600118637085, -1.482300043106079, 1.332900047302246, -1.9434000253677368, 0.38769999146461487, 2.0401999950408936, -1.5651999711990356, 1.6327999830245972, 0.44350001215934753, 2.7904000282287598, 2.8715999126434326, -0.7705000042915344, 3.0927000045776367, -1.7167999744415283, 1.92330002784729, -2.816499948501587, 0.23770000040531158, -1.5011999607086182, 1.2177000045776367, -1.8860000371932983, -0.0333000011742115, -0.1551000028848648, 1.0636999607086182, -1.5741000175476074, 2.2527999877929688, -2.421600103378296, 0.5094000101089478, -1.2754000425338745, -2.5051000118255615, -0.49549999833106995, 0.4916999936103821, 0.9660999774932861, -2.46560001373291, 3.0524001121520996, -3.451200008392334, 0.40369999408721924, -1.5823999643325806 ]

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

-436.3912

null

PW91D

kJ/mol

null

-410.224464

kJ/mol

MOPAC_891/PM7_reference

Pt(II)N3Br(+) (BDETAP)

891

1

Br[Pt+]12[NH2]CC[NH]2CC[NH2]1

3.1.0

Br[Pt]12[NH2+]CC[NH+]1CC[NH2+]2

2024.03.5

C1C[NH]2CC[NH2][Pt]2([NH2]1)Br

20240905

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

Pt(II)N3Br(+) (BDETAP) H=128.5 HR=PW91D

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

[ 78, 35, 7, 7, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6 ]

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

[ 0, 0, 0, 2.367799997329712, 0, 0, -0.13279999792575836, 0, -2.029099941253662, -2.086699962615967, 0.026599999517202377, -0.002899999963119626, -1.6157000064849854, -0.14300000667572021, 2.3956000804901123, -0.14159999787807465, -0.14569999277591705, 2.0232999324798584, -1.7763999700546265, -0.5152000188827515, -3.367300033569336, -1.9221999645233154, 1.0721999406814575, -2.577399969100952, -2.2790000438690186, -1.7244999408721924, -1.2319999933242798, -3.5492000579833984, -0.5128999948501587, -1.535599946975708, -2.2878000736236572, -1.8041000366210938, 1.1045000553131104, -3.5569000244140625, -0.6136999726295471, 1.4831000566482544, -1.7950999736785889, -0.7324000000953674, 3.3210999965667725, -1.9286999702453613, 0.9002000093460083, 2.627500057220459, 0.30239999294281006, -0.8475000262260437, -2.4047999382019043, 0.33570000529289246, 0.79830002784729, -2.4665000438690186, -2.4744999408721924, 0.9789999723434448, 0.02850000001490116, 0.2854999899864197, -1.0216000080108643, 2.3378000259399414, 0.3305000066757202, 0.6148999929428101, 2.51990008354187, -1.6054999828338623, 0.01899999938905239, -2.4072000980377197, -2.472599983215332, -0.6291000247001648, -1.2934999465942383, -2.4791998863220215, -0.7145000100135803, 1.2386000156402588 ]

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

537.644

null

PW91D

kJ/mol

null

558.384088

kJ/mol

MOPAC_892/PM7_reference

Pt(II)N4 (BOHWOK)

892

0

1

[O]N1C(=C(N([Pt]21N(O)C(=C(N2[O])Cl)Cl)O)Cl)Cl

3.1.0

[O-]N1C(Cl)=C(Cl)N(O)[Pt]12N([O-])C(Cl)=C(Cl)N2O

2024.03.5

C1(=C(N([O])[Pt]2(N1O)N(C(=C(N2[O])Cl)Cl)O)Cl)Cl

20240905

[ "UHF", "PM7" ]

Pt(II)N4 (BOHWOK) H=13.2 HR=PW91D

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

[ 78, 7, 7, 6, 6, 7, 7, 8, 8, 6, 8, 6, 8, 17, 17, 1, 1, 17, 17 ]

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

[ 0, 0, 0, 1.9557000398635864, 0, 0, 0.36329999566078186, 0, -1.9333000183105469, -1.6620999574661255, 0.033900000154972076, 2.2897000312805176, -2.5790998935699463, 0.02280000038444996, 1.1710000038146973, -1.9558000564575195, -0.0007999999797903001, 0.0003000000142492354, -0.3634999990463257, -0.0007999999797903001, 1.9332000017166138, -2.709199905395508, -0.030899999663233757, -1.1303999423980713, 0.5702000260353088, -0.004999999888241291, 2.7604000568389893, 2.5785999298095703, -0.02759999968111515, -1.1706000566482544, 2.7086000442504883, 0.03150000050663948, 1.13100004196167, 1.6618000268936157, -0.041099999099969864, -2.289799928665161, -0.570900022983551, 0.004699999932199717, -2.759999990463257, 4.239500045776367, -0.0406000018119812, -1.3898999691009521, 2.2207000255584717, -0.08309999853372574, -3.8696000576019287, 1.9983999729156494, 0.04100000113248825, 1.9157999753952026, -1.999500036239624, -0.03970000147819519, -1.9155000448226929, -4.240099906921387, 0.033900000154972076, 1.389299988746643, -2.221100091934204, 0.04899999871850014, 3.869999885559082 ]

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

55.2288

null

PW91D

kJ/mol

null

-67.889584

kJ/mol

MOPAC_893/PM7_reference

Pt(II)N4(2+) (ACMPTC)

893

2

1

CC([NH2][Pt+2]([NH2]C(N)C)([NH3])[NH3])N

3.1.0

CC(N)[NH2+][Pt]([NH3+])([NH3+])[NH2+]C(C)N

2024.03.5

CC(N)[NH2][Pt]([NH3])([NH3])[NH2]C(C)N

20240905

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

Pt(II)N4(2+) (ACMPTC) H=330.7 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 ]

[ 78, 7, 7, 7, 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, 6, 6 ]

[ "Pt", "N", "N", "N", "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", "C", "C" ]

[ 0, 0, 0, 2.0585999488830566, 0, 0, -0.07000000029802322, 0, -2.0473999977111816, 0.0706000030040741, 0.006300000008195639, 2.047600030899048, 2.7026000022888184, 1.3717999458312988, 1.8499000072479248, -2.0592000484466553, -0.0013000000035390258, 0.0035000001080334187, -2.7232000827789307, -1.3342000246047974, -0.42719998955726624, -4.092800140380859, -1.4567999839782715, 0.2160000056028366, -2.7465999126434326, -1.2851999998092651, -1.8942999839782715, 4.112400054931641, 1.43149995803833, -1.3233000040054321, 4.790299892425537, 0.6290000081062317, 0.10329999774694443, 4.616099834442139, 2.376300096511841, 0.0575999990105629, 2.0387001037597656, 2.1521999835968018, -0.025699999183416367, 2.3938000202178955, -0.7250999808311462, 0.6466000080108643, -0.00009999999747378752, -0.9265999794006348, 2.4430999755859375, -0.6527000069618225, 0.5745000243186951, 2.47379994392395, 2.5311999320983887, 2.302999973297119, 2.224600076675415, 3.561000108718872, 1.020799994468689, 2.2713000774383545, -2.419100046157837, 0.24609999358654022, 0.9286999702453613, 0.6446999907493591, -0.5738999843597412, -2.480299949645996, -0.9732000231742859, -0.3828999996185303, -2.359999895095825, -2.025099992752075, -2.151599884033203, -0.0820000022649765, -4.612400054931641, -2.3780999183654785, -0.11819999665021896, -4.059899806976318, -1.541200041770935, 1.3121999502182007, -4.781199932098389, -0.6327000260353088, -0.027799999341368675, -3.6012001037597656, -0.8809000253677368, -2.2739999294281006, -2.625, -2.2040998935699463, -2.3173000812530518, 2.421299934387207, -0.28130000829696655, -0.9146999716758728, 0.9664000272750854, 0.4097999930381775, 2.355299949645996, -2.3929998874664307, 0.7487999796867371, -0.6151000261306763, 0.014999999664723873, 0.9362999796867371, -2.4328999519348145, 4.109300136566162, 1.430400013923645, -0.22339999675750732, 2.7193000316619873, 1.3495999574661255, 0.3822999894618988 ]

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

1,383.6488

null

PW91D

kJ/mol

null

1,227.305272

kJ/mol

MOPAC_894/PM7_reference

Pt(II)N4(2+) (APTCPT)

894

2

1

[NH3][Pt+2]([NH3])([NH3])[NH3]

3.1.0

[NH3+][Pt]([NH3+])([NH3+])[NH3+]

2024.03.5

[NH3][Pt]([NH3])([NH3])[NH3]

20240905

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

Pt(II)N4(2+) (APTCPT) H=347.4 HR=PW91D

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

[ 78, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Pt", "N", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.0518999099731445, 0, 0, -0.0032999999821186066, 0, -2.051500082015991, -2.0515999794006348, -0.0010000000474974513, 0.012600000016391277, 0.008799999952316284, -0.004100000020116568, 2.052000045776367, 2.432300090789795, 0.9387000203132629, 0.1348000019788742, 2.441999912261963, -0.5899999737739563, 0.734000027179718, 2.4549999237060547, -0.35530000925064087, -0.8647000193595886, 0.7623999714851379, 0.5443999767303467, -2.446500062942505, -0.8468000292778015, 0.4083000123500824, -2.4502999782562256, 0.0729999989271164, -0.9458000063896179, -2.4309000968933105, -2.43149995803833, 0.9370999932289124, 0.1534000039100647, -2.4367001056671143, -0.5945000052452087, 0.7465000152587891, -2.460099935531616, -0.35350000858306885, -0.8507000207901001, 0.7785000205039978, 0.5367000102996826, 2.443700075149536, -0.8314999938011169, 0.4047999978065491, 2.4565000534057617, 0.0851999968290329, -0.9505000114440918, 2.4296000003814697 ]

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

1,453.5216

null

PW91D

kJ/mol

null

1,395.012544

kJ/mol

MOPAC_895/PM7_reference

Pt(III)S4(-) (BEKSIT)

895

-1

2

N#CC1=C(S[Pt-]2(S1)SC(=C(S2)C#N)C#N)C#N

3.1.0

N#CC1=C(C#N)S[Pt]2(S1)SC(C#N)=C(C#N)S2

2024.03.5

C(#N)C1=C(C#N)S[Pt]2(S1)SC(=C(C#N)S2)C#N

20240905

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

Pt(III)S4(-) (BEKSIT) H=122.3 HR=PW91D

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

[ 78, 16, 16, 6, 6, 6, 6, 7, 7, 16, 16, 6, 6, 6, 6, 7, 7 ]

[ "Pt", "S", "S", "C", "C", "C", "C", "N", "N", "S", "S", "C", "C", "C", "C", "N", "N" ]

[ 0, 0, 0, 2.307800054550171, 0, 0, 0.12319999933242798, 0, -2.28629994392395, 2.7492001056671143, 0.0024999999441206455, -1.6611000299453735, 1.7999000549316406, 0.002199999988079071, -2.6552999019622803, 4.135700225830078, 0.00430000014603138, -1.9098999500274658, 2.112799882888794, 0.003700000001117587, -4.0295000076293945, 5.279799938201904, 0.005799999926239252, -2.1022000312805176, 2.358099937438965, 0.004999999888241291, -5.163099765777588, -2.2843000888824463, -0.006200000178068876, 0.016499999910593033, -0.13590000569820404, 0.0034000000450760126, 2.2453999519348145, -2.740000009536743, -0.0031999999191612005, 1.6402000188827515, -1.7796000242233276, 0.0005000000237487257, 2.6431000232696533, -4.123000144958496, -0.008200000040233135, 1.909500002861023, -2.102299928665161, 0.0003000000142492354, 4.0131001472473145, -5.263400077819824, -0.01269999984651804, 2.120300054550171, -2.358099937438965, -0.00039999998989515007, 5.144499778747559 ]

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

511.7032

null

PW91D

kJ/mol

null

391.279312

kJ/mol

MOPAC_896/PM7_reference

Pt(IV)(Cp)C3 (CPMEPT01)

896

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "UHF", "PM7" ]

Pt(IV)(Cp)C3 (CPMEPT01) 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 ]

[ 78, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]

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

[ 0, 0, 0, 2.028899908065796, 0, 0, -0.22059999406337738, 0, -2.0172998905181885, 0.21369999647140503, 2.516400098800659, 1.4947999715805054, -0.10840000212192535, 2.0885000228881836, 0.10620000213384628, -1.530500054359436, 2.4990999698638916, -0.04969999939203262, -1.9895000457763672, 3.0246999263763428, 1.1204999685287476, -0.8978000283241272, 3.0360000133514404, 2.086899995803833, 0.5073999762535095, -0.6553000211715698, -2.4916999340057373, -0.1005999967455864, 1.009600043296814, -2.410399913787842, -1.2218999862670898, -0.3553999960422516, -2.2597999572753906, 2.3763999938964844, -0.2361000031232834, 1.0055999755859375, 2.4219000339508057, -0.7462000250816345, -0.6886000037193298, 2.4075000286102295, 0.9821000099182129, -0.2824999988079071, 0.36890000104904175, -2.4219000339508057, 0.9294999837875366, 0.6872000098228455, -2.4511001110076904, -0.7856000065803528, -0.95660001039505, -2.430000066757202, -0.20069999992847443, 1.186400055885315, 2.4135000705718994, 1.9234000444412231, 0.5597000122070312, 2.4990999698638916, -0.6510000228881836, -2.0724000930786133, 2.3819000720977783, -0.9624999761581421, -2.971100091934204, 3.386699914932251, 1.3406000137329102, -1.0008000135421753, 3.408600091934204, 3.0836000442504883, 0.037300001829862595, -2.0459001064300537, -0.026599999517202377 ]

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

286.1856

null

PW91D

kJ/mol

null

325.28508

kJ/mol

MOPAC_897/PM7_reference

Pt(IV)C2I2O2 (BIFCOI)

897

0

1

COCC(=C[Pt](C=C(COC)I)(I)I)I

3.1.0

COCC(I)=C[Pt](I)(I)C=C(I)COC

2024.03.5

COCC(=C[Pt](C=C(COC)I)(I)I)I

20240905

[ "UHF", "PM7" ]

Pt(IV)C2I2O2 (BIFCOI) H=29.2 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 ]

[ 78, 53, 8, 6, 53, 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 53, 53 ]

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

[ 0, 0, 0, 2.6119000911712646, 0, 0, 0.1696999967098236, 0, -2.3680999279022217, -0.023399999365210533, -0.013000000268220901, 1.9744999408721924, 0.1615000069141388, 1.148900032043457, 4.765600204467773, 0.1712999939918518, 2.293800115585327, 0.6031000018119812, -0.020999999716877937, -1.9134000539779663, -0.48730000853538513, 0.18930000066757202, -2.282099962234497, -1.7517000436782837, 0.4966999888420105, -1.3164000511169434, -2.843899965286255, -0.8543999791145325, 0.6388000249862671, -3.1257998943328857, 0.19439999759197235, 1.1145999431610107, 2.652400016784668, 0.5134999752044678, 2.412600040435791, 1.9940999746322632, -0.8632000088691711, 3.185699939727783, 0.19609999656677246, -0.22439999878406525, -2.5971999168395996, 0.3264999985694885, 1.5923000574111938, -1.2461999654769897, -3.0429000854492188, -0.01140000019222498, -1.5365999937057495, -3.7987000942230225, -0.48100000619888306, 0.8367999792098999, -4.13640022277832, -1.7704999446868896, 0.040699999779462814, -3.1582000255584717, -1.014799952507019, 1.5859999656677246, -2.595400094985962, -0.2363000065088272, -0.9721999764442444, 2.428100109100342, 0.025200000032782555, 3.288599967956543, 2.4547998905181885, 1.6119999885559082, 2.6071999073028564, 1.965399980545044, -1.031999945640564, 2.922499895095825, -0.8555999994277954, -1.7723000049591064, 3.0520999431610107, 0.7910000085830688, -0.498199999332428, 4.21589994430542, 0.2694000005722046, -2.627700090408325, 0.012299999594688416, -0.010999999940395355, 0.16110000014305115, -4.3180999755859375, -2.320199966430664 ]

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

122.1728

null

PW91D

kJ/mol

null

-11.886744

kJ/mol

MOPAC_898/PM7_reference

Pt(IV)Cl3CN2 (CEFJAY)

898

0

1

C[N]1(C)Cc2c3[Pt]1(Cl)(Cl)(Cl)[N](C)(C)Cc3ccc2

3.1.0

C[N+]1(C)Cc2cccc3c2[Pt]1(Cl)(Cl)(Cl)[N+](C)(C)C3

2024.03.5

C[N]1(C)CC2=C3C(=CC=C2)C[N](C)(C)[Pt]31(Cl)(Cl)Cl

20240905

[ "UHF", "PM7" ]

Pt(IV)Cl3CN2 (CEFJAY) H=-22.9 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 ]

[ 78, 7, 7, 17, 17, 17, 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 ]

[ "Pt", "N", "N", "Cl", "Cl", "Cl", "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" ]

[ 0, 0, 0, 2.0713000297546387, 0, 0, -2.0227999687194824, 0, -0.44530001282691956, -0.2515000104904175, -0.04430000111460686, 2.3024001121520996, -0.1565999984741211, 2.2880001068115234, -0.01940000057220459, 0.16619999706745148, -2.286799907684326, -0.06840000301599503, 0.2061000019311905, 0.03579999879002571, -1.8942999839782715, 1.4729000329971313, -0.1664000004529953, -2.4256999492645264, 1.6267000436782837, -0.13410000503063202, -3.805999994277954, 0.5, 0.08699999749660492, -4.608099937438965, -0.7735000252723694, 0.28130000829696655, -4.058300018310547, -0.9186999797821045, 0.2606000006198883, -2.6768999099731445, 2.53439998626709, -0.4641999900341034, -1.398800015449524, -2.177799940109253, 0.5212000012397766, -1.8907999992370605, 2.6428000926971436, 1.368299961090088, 0.2281000018119812, 2.699700117111206, -0.8928999900817871, 1.0262000560760498, -2.6212000846862793, -1.374899983406067, -0.4002000093460083, -2.862299919128418, 0.8529000282287598, 0.4564000070095062, 2.598599910736084, -0.28200000524520874, -4.2677998542785645, 0.6176000237464905, 0.10830000042915344, -5.689199924468994, -1.6246999502182007, 0.450300008058548, -4.711400032043457, 3.504300117492676, -0.002400000113993883, -1.6628999710083008, 2.705899953842163, -1.5671000480651855, -1.371399998664856, -3.0652999877929688, 0.07360000163316727, -2.376199960708618, -2.3564999103546143, 1.6227999925613403, -1.8586000204086304, 2.3678998947143555, 2.0522000789642334, -0.5964999794960022, 2.249000072479248, 1.7907999753952026, 1.1739000082015991, 3.739500045776367, 1.371899962425232, 0.29750001430511475, 2.436500072479248, -1.954300045967102, 0.8682000041007996, 2.333199977874756, -0.6194000244140625, 2.036799907684326, 3.7962000370025635, -0.8303999900817871, 1.0369999408721924, -2.170799970626831, -2.026400089263916, -1.1719000339508057, -3.707200050354004, -1.3776999711990356, -0.5687000155448914, -2.4393999576568604, -1.8355000019073486, 0.5913000106811523, -3.934000015258789, 0.8014000058174133, 0.2224999964237213, -2.5689001083374023, 1.917099952697754, 0.40869998931884766, -2.728800058364868, 0.5314000248908997, 1.5095000267028809 ]

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

-95.8136

null

PW91D

kJ/mol

null

-192.346848

kJ/mol

MOPAC_899/PM7_reference

Pt(IV)Cl6(2-) (DEFVUF)

899

-2

1

Cl[Pt-2](Cl)(Cl)(Cl)(Cl)Cl

3.1.0

Cl[Pt](Cl)(Cl)(Cl)(Cl)Cl

2024.03.5

Cl[Pt](Cl)(Cl)(Cl)(Cl)Cl

20240905

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

Pt(IV)Cl6(2-) (DEFVUF) H=-163.4 HR=PW91D

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

[ 78, 17, 17, 17, 17, 17, 17 ]

[ "Pt", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.3064000606536865, 0, 0, -2.3064000606536865, 0, -0.00019999999494757503, -0.0034000000450760126, 1.6533000469207764, -1.6081000566482544, -0.002400000113993883, 1.6087000370025635, 1.6526999473571777, 0.002400000113993883, -1.6085000038146973, -1.652899980545044, 0.0032999999821186066, -1.6531000137329102, 1.608299970626831 ]

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

-683.6656

null

PW91D

kJ/mol

null

-713.012176

kJ/mol

MOPAC_900/PM7_reference

Pt(IV)N2O2C2 (BAVHIP)

900

0

1

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

3.1.0

C[Pt]12(C)([NH2+]CC(=O)O1)[NH2+]CC(=O)O2

2024.03.5

C[Pt]12(C)([NH2]CC(=O)O1)[NH2]CC(=O)O2

20240905

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

Pt(IV)N2O2C2 (BAVHIP) H=-153.2 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 ]

[ 78, 8, 7, 6, 6, 6, 8, 7, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]

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

[ 0, 0, 0, 2.002700090408325, 0, 0, 0.36559998989105225, 0, -2.0947999954223633, 0.3140999972820282, -1.9696999788284302, 0.18780000507831573, 1.6648000478744507, 0.7394000291824341, -2.2602999210357666, 2.6110999584198, 0.3513999879360199, -1.1032999753952026, 3.805999994277954, 0.376800000667572, -1.2379000186920166, -2.0546998977661133, -0.025299999862909317, -0.042100001126527786, -2.6250998973846436, 1.3525999784469604, 0.16349999606609344, -1.6282999515533447, 2.4237000942230225, -0.40939998626708984, -2.0673999786376953, 3.4962000846862793, -0.7394000291824341, -0.4277999997138977, 1.9982999563217163, -0.4893999993801117, 1.3554999828338623, -2.178999900817871, 0.43950000405311584, -0.2700999975204468, -2.4149999618530273, 0.9843999743461609, 0.09910000115633011, -2.5160000324249268, -0.7211999893188477, 0.6607999801635742, -0.14830000698566437, 2.490299940109253, -0.4830999970436096, 1.1409000158309937, 2.285900115966797, -1.0358999967575073, -0.5236999988555908, 2.3914999961853027, 0.4496000111103058, -0.9221000075340271, -2.5237998962402344, -0.351500004529953, 0.5020999908447266, -2.6226999759674072, 2.156399965286255, 0.5497999787330627, -3.2297000885009766, 1.4774999618530273, 1.840399980545044, -2.1933000087738037, -2.4458999633789062, -0.645799994468689, 0.6779999732971191, -2.4065001010894775, -0.3903999924659729, -0.929099977016449, -2.7581000328063965, 1.5670000314712524, 1.2421000003814697, -3.6094000339508057, 1.4852999448776245, -0.3140999972820282, -0.2671000063419342, 0.11980000138282776, 1.9854999780654907 ]

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

-640.9888

null

PW91D

kJ/mol

null

-660.557368

kJ/mol