molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_4501/PM7_reference

Vinylsilane

4,501

0

1

[SiH3]C=C

3.1.0

C=C[SiH3]

2024.03.5

C=C[SiH3]

20240905

[ "PM7" ]

Vinylsilane H=-1.9 D=0.66 HR=WEPS1982 DR=NLM1967 I=10.4 IR=LLNBS82

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

[ 1, 14, 6, 6, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.4549000263214111, 0, 0, 2.074700117111206, 0, 1.7143000364303589, 3.3620998859405518, 0.004000000189989805, 2.0596001148223877, 1.3032000064849854, -0.003700000001117587, 2.5037999153137207, 4.212800025939941, 0.007899999618530273, 1.3883999586105347, 3.6893999576568604, 0.003700000001117587, 3.0952000617980957, 1.9249000549316406, -1.1856000423431396, -0.6995000243186951, 1.9244999885559082, 1.1857999563217163, -0.699400007724762 ]

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

-7.9496

null

WEPS1982

kJ/mol

10.4

null

LLNBS82

eV

null

0.66

NLM1967

D

65.471232

kJ/mol

MOPAC_4502/PM7_reference

W(II)(H2O)6

4,502

2

5

O.O.O.O.O.O.[W+2]

3.1.0

O.O.O.O.O.O.[W]

2024.03.5

O.O.O.O.O.O.[W]

20240905

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

W(II)(H2O)6 H=94.9 HR=PW91D

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

[ 74, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "W", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.1777000427246094, 0, 0, -0.38940000534057617, 0, -2.148900032043457, -0.367900013923645, -2.1328001022338867, -0.2687000036239624, 0.37310001254081726, 0.00989999994635582, 2.148200035095215, 0.3734000027179718, 2.1273000240325928, 0.2948000133037567, -2.179500102996826, 0.003000000026077032, 0.0203000009059906, 2.7435998916625977, -0.6840999722480774, -0.4171999990940094, 2.64490008354187, 0.8666999936103821, -0.05009999871253967, -2.6542000770568848, 0.17419999837875366, -0.8263999819755554, -2.7344000339508057, 0.33169999718666077, 0.7592999935150146, 0.2637999951839447, -2.84660005569458, -0.04309999942779541, -1.284000039100647, -2.4814000129699707, -0.1873999983072281, 0.4075999855995178, 2.474900007247925, 1.2166999578475952, 0.04800000041723251, 2.8422999382019043, -0.2930999994277954, -0.42730000615119934, -0.8682000041007996, -2.613800048828125, -0.023099999874830246, 0.6620000004768372, -2.7743000984191895, -0.23399999737739563, -0.35249999165534973, 2.8280999660491943, 1.2996000051498413, -0.11320000141859055, 2.4612998962402344 ]

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

397.0616

null

PW91D

kJ/mol

null

521.464472

kJ/mol

MOPAC_4503/PM7_reference

W(II)(NH3)6

4,503

2

1

[NH3][W+2]([NH3])([NH3])([NH3])([NH3])[NH3]

3.1.0

[NH3+][W]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]

2024.03.5

[NH3][W]([NH3])([NH3])([NH3])([NH3])[NH3]

20240905

[ "UHF", "SHIFT=80", "PULAY", "CHARGE=2", "XYZ", "PM7" ]

W(II)(NH3)6 H=309.6 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 ]

[ 74, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "W", "N", "N", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.050700001418590546, -0.08299999684095383, -0.09889999777078629, 2.1212000846862793, -0.7339000105857849, 0.6001999974250793, 0.7271000146865845, 2.132999897003174, -0.44179999828338623, -0.8352000117301941, -2.2978999614715576, 0.24050000309944153, 0.49709999561309814, -0.6722000241279602, -2.304800033569336, -2.2151999473571777, 0.5759000182151794, -0.8144999742507935, -2.819700002670288, -0.21940000355243683, -0.9571999907493591, -2.1677000522613525, 1.0877000093460083, -1.6829999685287476, 1.0781999826431274, 0.02759999968111515, -2.75, -0.33230000734329224, -0.786300003528595, -2.8749001026153564, -1.6684000492095947, -2.3041000366210938, 0.8091999888420105, -1.0651999711990356, -2.7355000972747803, -0.6394000053405762, 0.1143999993801117, 2.800800085067749, 0.002199999988079071, 0.7598000168800354, 2.3603999614715576, -1.4240000247955322, 2.2291998863220215, -1.7369999885559082, 0.607699990272522, 2.3131000995635986, -0.3991999924182892, 1.5321999788284302, -0.5803999900817871, 0.4668000042438507, 2.1219000816345215, 0.0017000000225380063, 1.2218999862670898, 2.4646999835968018, -0.44130000472068787, -0.3269999921321869, 2.736299991607666, 2.827199935913086, -0.35339999198913574, -0.011800000444054604, 1.6536999940872192, 2.2676000595092773, -0.06530000269412994, -0.1468999981880188, -2.8761000633239746, 0.698199987411499, 1.00600004196167, -1.5484999418258667, -2.330199956893921, -2.6556999683380127, 1.176800012588501, -0.1347000002861023, -1.545199990272522, 0.7588000297546387, 2.2193000316619873 ]

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

1,295.3664

null

PW91D

kJ/mol

null

0

kJ/mol

MOPAC_4504/PM7_reference

W2(CO)10 dianion

4,504

-2

1

[O][C][W-2]([W]([C][O])([C][O])([C][O])([C][O])[C][O])([C][O])([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][W]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])[W]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[W]([C][O])([C][O])([C][O])([C][O])[W]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

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

W2(CO)10 dianion H=-407.5 HR=PW91D

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

[ 74, 74, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

[ "W", "W", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 2.5360000133514404, 0, 0, 2.569700002670288, 0, 2.3043999671936035, 2.569700002670288, -2.3043999671936035, 0, 2.569700002670288, 0, -2.3043999671936035, 2.569700002670288, 2.3043999671936035, 0, -0.03370000049471855, 1.6294000148773193, 1.6294000148773193, -0.03370000049471855, 1.6294000148773193, -1.6294000148773193, -0.03370000049471855, -1.6294000148773193, -1.6294000148773193, -0.03370000049471855, -1.6294000148773193, 1.6294000148773193, -2.1840999126434326, 0, 0, 4.720099925994873, 0, 0, 2.7971999645233154, 0, 3.439500093460083, 2.7971999645233154, -3.439500093460083, 0, 2.7971999645233154, 0, -3.439500093460083, 2.7971999645233154, 3.439500093460083, 0, 5.895999908447266, 0, 0, -0.2612000107765198, 2.4321000576019287, 2.4321000576019287, -0.2612000107765198, 2.4321000576019287, -2.4321000576019287, -0.2612000107765198, -2.4321000576019287, -2.4321000576019287, -0.2612000107765198, -2.4321000576019287, 2.4321000576019287, -3.359999895095825, 0, 0 ]

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

-1,704.98

null

PW91D

kJ/mol

null

-1,596.020272

kJ/mol

MOPAC_4505/PM7_reference

Water

4,505

0

1

O

3.1.0

O

2024.03.5

O

20240905

[ "SYMMETRY", "PM7" ]

Water I=12.62 D=1.85 H=-57.8000 HR=JANAF86 DR=NLM1967 IR=TBBB1970

[ 1, 2, 3 ]

[ 1, 8, 1 ]

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

[ 0, 0, 0, 0.9555000066757202, 0, 0, 1.2091000080108643, 0, 0.9211999773979187 ]

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

-241.8352

null

JANAF86

kJ/mol

12.62

null

TBBB1970

eV

null

1.85

NLM1967

D

-241.8352

kJ/mol

MOPAC_4506/PM7_reference

Xanthone

4,506

0

1

O=c1c2ccccc2oc2c1cccc2

3.1.0

O=c1c2ccccc2oc2ccccc12

2024.03.5

C1=CC=C2C(=C1)C(=O)C3=C(C=CC=C3)O2

20240905

[ "PM7" ]

Xanthone H=-23.5 HR=NIST

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

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

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

[ 0, 0, 0, 1.4701999425888062, 0, 0, 2.1714999675750732, 0, 1.2056000232696533, 1.5693000555038452, 0.00019999999494757503, 2.4347000122070312, 0.2011999934911728, 0.0006000000284984708, 2.4756999015808105, -0.6068000197410583, 0.0005000000237487257, 1.3388999700546265, -1.9966000318527222, 0.0008999999845400453, 1.5046000480651855, 2.194700002670288, -0.00039999998989515007, -1.1974999904632568, 3.570499897003174, 0.00019999999494757503, 1.256500005722046, -0.3303999900817871, 0.0010999999940395355, 3.7708001136779785, 3.5833001136779785, -0.0007999999797903001, -1.1687999963760376, 4.265200138092041, 0.000699999975040555, 0.05469999834895134, -2.5443999767303467, 0.0013000000035390258, 2.780900001525879, -1.7117999792099, 0.001500000013038516, 3.9072999954223633, -0.6547999978065491, -0.0003000000142492354, -1.0174000263214111, -2.6354000568389893, 0.0007999999797903001, 0.6157000064849854, 1.6486999988555908, -0.0005000000237487257, -2.1461000442504883, 4.083000183105469, 0.00009999999747378752, 2.215100049972534, 0.3312000036239624, 0.0012000000569969416, 4.633299827575684, 4.147299766540527, -0.0010999999940395355, -2.099100112915039, 5.356299877166748, 0.0007999999797903001, 0.06210000067949295, -3.624500036239624, 0.0015999999595806003, 2.9102001190185547, -2.1556999683380127, 0.0019000000320374966, 4.9039998054504395 ]

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

-98.324

null

NIST

kJ/mol

null

-85.96028

kJ/mol

MOPAC_4507/PM7_reference

Xenon, atom

4,507

0

1

[Xe]

3.1.0

[Xe]

2024.03.5

[Xe]

20240905

[ "PM7" ]

Xenon, atom H=0.00 HR=CRC

[ 1 ]

[ 54 ]

[ "Xe" ]

[ 0, 0, 0 ]

[]

0

null

CRC

kJ/mol

null

0

kJ/mol

MOPAC_4508/PM7_reference

Xenon, cation

4,508

1

2

[Xe+]

3.1.0

[Xe]

2024.03.5

[Xe]

20240905

[ "CHARGE=1", "OPEN(5,3)", "PM7" ]

Xenon, cation H=309.7 HR=NIST

[ 1 ]

[ 54 ]

[ "Xe" ]

[ 0, 0, 0 ]

[]

1,295.7848

null

NIST

kJ/mol

null

1,285.580024

kJ/mol

MOPAC_4509/PM7_reference

Xenon tetroxide

4,509

0

1

[O].[O].[O].[O].[Xe]

3.1.0

[O-2].[O-2].[O-2].[O-2].[Xe]

2024.03.5

[O].[O].[O].[O].[Xe]

20240905

[ "SYMMETRY", "PM7" ]

Xenon tetroxide H=153.5 HR=GUESS

[ 1, 2, 3, 4, 5 ]

[ 54, 8, 8, 8, 8 ]

[ "Xe", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.8451000452041626, 0, 0, -0.6150000095367432, 0, -1.7395999431610107, -0.6150000095367432, 1.506500005722046, 0.8697999715805054, -0.6150000095367432, -1.506500005722046, 0.8697999715805054 ]

[]

642.244

null

GUESS

kJ/mol

null

674.075872

kJ/mol

MOPAC_4510/PM7_reference

Y(II)(H2O)6

4,510

2

O.O.O.O.O.O.[Y+2]

3.1.0

O.O.O.O.O.O.[Y]

2024.03.5

O.O.O.O.O.O.[Y]

20240905

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

Y(II)(H2O)6 H=-50.6 HR=PW91D

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

[ 39, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Y", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.248800039291382, 0, 0, -0.7242000102996826, 0, -2.1412999629974365, -0.6653000116348267, -1.9244999885559082, 0.978600025177002, 0.7049999833106995, 0.004100000020116568, 2.1382999420166016, 0.6991000175476074, 1.902500033378601, -0.9850000143051147, -2.2578999996185303, -0.06430000066757202, 0.006800000090152025, 2.80430006980896, -0.7271000146865845, -0.3799000084400177, 2.5859999656677246, 0.8503999710083008, -0.42809998989105225, -2.5715999603271484, -0.927299976348877, 0.42149999737739563, -2.845400094985962, 0.6383000016212463, 0.3790999948978424, -0.4505999982357025, -2.8264000415802, 0.6328999996185303, -0.3776000142097473, -1.9297000169754028, 1.9449000358581543, 0.5690000057220459, 2.8118999004364014, -0.6172000169754028, 0.3765999972820282, 1.943600058555603, -1.938599944114685, -0.4244000017642975, -0.6359000205993652, -2.835900068283081, -1.7295000553131104, -0.015799999237060547, -2.1710000038146973, 0.42980000376701355, 0.6589000225067139, 2.827399969100952, 1.7144999504089355, -0.00570000009611249, 2.1579999923706055 ]

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

-211.7104

null

PW91D

kJ/mol

null

-388.21244

kJ/mol

MOPAC_4511/PM7_reference

Y(II)(NH3)6

4,511

2

[NH3][Y+2]([NH3])([NH3])([NH3])([NH3])[NH3]

3.1.0

[NH3+][Y]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]

2024.03.5

[NH3][Y]([NH3])([NH3])([NH3])([NH3])[NH3]

20240905

[ "CHARGE=2", "UHF", "SHIFT=80", "PM7" ]

Y(II)(NH3)6 H=191 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 ]

[ 39, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Y", "N", "N", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.605799913406372, 0, 0, -0.08309999853372574, 0, -2.6043999195098877, -2.606100082397461, 0.055799998342990875, 0.033900000154972076, 0.044599998742341995, -0.015799999237060547, 2.6064999103546143, -0.046300001442432404, -2.6054999828338623, -0.0027000000700354576, 0.864300012588501, -2.9911999702453613, 0.23680000007152557, -0.30410000681877136, -2.9702999591827393, -0.916700005531311, 0.384799987077713, 0.8690000176429749, 2.975600004196167, 0.6532999873161316, -0.7513999938964844, 2.9581000804901123, -2.9619998931884766, 0.9463000297546387, -0.3052999973297119, -2.9948999881744385, -0.676800012588501, -0.5555999875068665, -0.741599977016449, 0.6942999958992004, -2.9502999782562256, -0.3725999891757965, -0.906499981880188, -2.9642999172210693, 2.9753000736236572, 0.17980000376701355, -0.9308000206947327, 2.9744999408721924, -0.8963000178337097, 0.3095000088214874, 0.04259999841451645, 2.6059999465942383, 0.022600000724196434, -0.8783000111579895, 2.99180006980896, -0.1720999926328659, 0.683899998664856, 2.9681999683380127, -0.6794999837875366, 2.9732000827789307, 0.7164000272750854, 0.621999979019165, 0.8282999992370605, 0.21310000121593475, -3.0034000873565674, -2.9667999744415283, -0.08150000125169754, 0.9750999808311462, -0.8838000297546387, -0.17339999973773956, 2.9914000034332275, -0.7195000052452087, -2.9605000019073486, 0.6726999878883362, 0.3407999873161316, 2.963399887084961, 0.9271000027656555 ]

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

799.144

null

PW91D

kJ/mol

null

891.635504

kJ/mol

MOPAC_4512/PM7_reference

Yttrium dichloride, dimer

4,512

0

1

Cl[Y](=[Y](Cl)Cl)Cl

3.1.0

Cl[Y](Cl)=[Y](Cl)Cl

2024.03.5

Cl[Y](=[Y](Cl)Cl)Cl

20240905

[ "PM7" ]

Yttrium dichloride, dimer H=-212.4 HR=PW91D

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

[ 39, 39, 17, 17, 17, 17 ]

[ "Y", "Y", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 3.375, 0, 0, 4.787099838256836, 0, 2.1113998889923096, 4.8292999267578125, 0.00570000009611249, -2.0820000171661377, -1.4110000133514404, -0.028599999845027924, -2.1119000911712646, -1.4565000534057617, 0.030700000002980232, 2.0803000926971436 ]

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

-888.6816

null

PW91D

kJ/mol

null

-989.55784

kJ/mol

MOPAC_4513/PM7_reference

Yttrium(I) bromide

4,513

0

1

Br[Y]

3.1.0

Br[Y]

2024.03.5

Br[Y]

20240905

[ "UHF", "PM7" ]

Yttrium(I) bromide DR=PW91D I=4.039 D=2.678 IR=PW91D H=12.2 HR=PW91D

[ 1, 2 ]

[ 35, 39 ]

[ "Br", "Y" ]

[ 0, 0, 0, 2.5541000366210938, 0, 0 ]

[ 1, 2, 1 ]

51.0448

null

PW91D

kJ/mol

4.039

null

PW91D

eV

null

2.678

PW91D

D

65.128144

kJ/mol

MOPAC_4514/PM7_reference

Yttrium(I) chloride

4,514

0

1

Cl[Y]

3.1.0

Cl[Y]

2024.03.5

Cl[Y]

20240905

[ "UHF", "PM7" ]

Yttrium(I) chloride DR=PW91D D=2.949 I=4.1 IR=PW91D H=1.1 HR=PW91D

[ 1, 2 ]

[ 17, 39 ]

[ "Cl", "Y" ]

[ 0, 0, 0, 2.5669000148773193, 0, 0 ]

[ 1, 2, 1 ]

4.6024

null

PW91D

kJ/mol

4.1

null

PW91D

eV

null

2.949

PW91D

D

2.066896

kJ/mol

MOPAC_4515/PM7_reference

Yttrium(I) fluoride

4,515

0

1

F[Y]

3.1.0

F[Y]

2024.03.5

F[Y]

20240905

[ "UHF", "SHIFT=20", "FIELD=(0.01,0.02,", "0.03)", "PM7" ]

Yttrium(I) fluoride DR=PW91D D=2.291 I=4.133 IR=PW91D H=-42.4 HR=PW91D

[ 1, 2 ]

[ 9, 39 ]

[ "F", "Y" ]

[ 0, 0, 0, 2.0511999130249023, 0, 0 ]

[ 1, 2, 1 ]

-177.4016

null

PW91D

kJ/mol

4.133

null

PW91D

eV

null

2.291

PW91D

D

-224.442312

kJ/mol

MOPAC_4516/PM7_reference

Yttrium(I) iodide

4,516

0

1

[Y]I

3.1.0

[Y]I

2024.03.5

[Y]I

20240905

[ "UHF", "PM7" ]

Yttrium(I) iodide DR=PW91D I=3.990 D=2.823 IR=PW91D H=31.1 HR=PW91D

[ 1, 2 ]

[ 53, 39 ]

[ "I", "Y" ]

[ 0, 0, 0, 2.79259991645813, 0, 0 ]

[ 1, 2, 1 ]

130.1224

null

PW91D

kJ/mol

3.99

null

PW91D

eV

null

2.823

PW91D

D

78.88932

kJ/mol

MOPAC_4517/PM7_reference

Yttrium oxide, anion

4,517

-1

1

[Y-]=O

3.1.0

O=[Y]

2024.03.5

O=[Y]

20240905

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

Yttrium oxide, anion H=-40.43 HR=NIST

[ 1, 2 ]

[ 39, 8 ]

[ "Y", "O" ]

[ 0, 0, 0, 1.7229000329971313, 0, 0 ]

[ 1, 2, 2 ]

-169.15912

null

NIST

kJ/mol

null

-147.439976

kJ/mol

MOPAC_4518/PM7_reference

Yttrium(II) oxide

4,518

0

2

O=[Y]

3.1.0

O=[Y]

2024.03.5

O=[Y]

20240905

[ "UHF", "SHIFT=30", "PM7" ]

Yttrium(II) oxide DR=PW91D I=3.922 D=4.27 IR=PW91D H=-20.3 HR=PW91D

[ 1, 2 ]

[ 8, 39 ]

[ "O", "Y" ]

[ 0, 0, 0, 1.67739999294281, 0, 0 ]

[ 1, 2, 2 ]

-84.9352

null

PW91D

kJ/mol

3.922

null

PW91D

eV

null

4.27

PW91D

D

-122.92592

kJ/mol

MOPAC_4519/PM7_reference

Yttrium(II) sulfide

4,519

0

2

[S]#[Y]

3.1.0

[S+]#[Y]

2024.03.5

[S]#[Y]

20240905

[ "UHF", "FIELD=(0.01,0.01,0.03)", "PM7" ]

Yttrium(II) sulfide DR=PW91D I=4.092 D=5.678 IR=PW91D H=14.7 HR=PW91D

[ 1, 2 ]

[ 16, 39 ]

[ "S", "Y" ]

[ 0, 0, 0, 2.2367000579833984, 0, 0 ]

[ 1, 2, 3 ]

61.5048

null

PW91D

kJ/mol

4.092

null

PW91D

eV

null

5.678

PW91D

D

90.49992

kJ/mol

MOPAC_4520/PM7_reference

Yttrium(III) hexabromide

4,520

-3

1

Br[Y-3](Br)(Br)(Br)(Br)Br

3.1.0

Br[Y](Br)(Br)(Br)(Br)Br

2024.03.5

Br[Y](Br)(Br)(Br)(Br)Br

20240905

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

Yttrium(III) hexabromide I=-4.234 IR=PW91D H=-231.4 HR=PW91D

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

[ 39, 35, 35, 35, 35, 35, 35 ]

[ "Y", "Br", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.898200035095215, 0, 0, 0, 0, -2.898200035095215, 0, -2.898200035095215, 0, 0, 0, 2.898200035095215, 0, 2.898200035095215, 0, -2.898200035095215, 0, 0 ]

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

-968.1776

null

PW91D

kJ/mol

-4.234

null

PW91D

eV

null

-769.236768

kJ/mol

MOPAC_4521/PM7_reference

Yttrium(III) hexachloride

4,521

-3

1

Cl[Y-3](Cl)(Cl)(Cl)(Cl)Cl

3.1.0

Cl[Y](Cl)(Cl)(Cl)(Cl)Cl

2024.03.5

Cl[Y](Cl)(Cl)(Cl)(Cl)Cl

20240905

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

Yttrium(III) hexachloride I=-4.517 IR=PW91D H=-281.4 HR=PW91D

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

[ 39, 17, 17, 17, 17, 17, 17 ]

[ "Y", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.7641000747680664, 0, 0, 0, 0, -2.7641000747680664, 0, -2.7641000747680664, 0, 0, 0, 2.7641000747680664, 0, 2.7641000747680664, 0, -2.7641000747680664, 0, 0 ]

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

-1,177.3776

null

PW91D

kJ/mol

-4.517

null

PW91D

eV

null

-1,128.834832

kJ/mol

MOPAC_4522/PM7_reference

Yttrium(III) hexafluoride

4,522

-3

1

F[Y-3](F)(F)(F)(F)F

3.1.0

F[Y](F)(F)(F)(F)F

2024.03.5

F[Y](F)(F)(F)(F)F

20240905

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

Yttrium(III) hexafluoride I=-6.437 IR=PW91D H=-426.6 HR=PW91D

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

[ 39, 9, 9, 9, 9, 9, 9 ]

[ "Y", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 2.1682000160217285, 0, 0, 0, 0, -2.1682000160217285, 0, -2.1682000160217285, 0, 0, 0, 2.1682000160217285, 0, 2.1682000160217285, 0, -2.1682000160217285, 0, 0 ]

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

-1,784.8944

null

PW91D

kJ/mol

-6.437

null

PW91D

eV

null

-1,829.508392

kJ/mol

MOPAC_4523/PM7_reference

Yttrium(III) hexaiodide

4,523

-3

1

I[Y-3](I)(I)(I)(I)I

3.1.0

I[Y](I)(I)(I)(I)I

2024.03.5

[Y](I)(I)(I)(I)(I)I

20240905

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

Yttrium(III) hexaiodide I=-3.825 IR=PW91D H=-158.3 HR=PW91D

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

[ 39, 53, 53, 53, 53, 53, 53 ]

[ "Y", "I", "I", "I", "I", "I", "I" ]

[ 0, 0, 0, 3.1180999279022217, 0, 0, 0, 0, -3.1180999279022217, 0, -3.1180999279022217, 0, 0, 0, 3.1180999279022217, 0, 3.1180999279022217, 0, -3.1180999279022217, 0, 0 ]

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

-662.3272

null

PW91D

kJ/mol

-3.825

null

PW91D

eV

null

-854.07992

kJ/mol

MOPAC_4524/PM7_reference

Yttrium(III) oxide chloride

4,524

0

1

[O][Y]Cl

3.1.0

[O-][Y]Cl

2024.03.5

[O][Y]Cl

20240905

[ "SHIFT=30", "PM7" ]

Yttrium(III) oxide chloride DR=PW91D I=5.971 D=7.153 IR=PW91D H=-100.6 HR=PW91D

[ 1, 2, 3 ]

[ 8, 39, 17 ]

[ "O", "Y", "Cl" ]

[ 0, 0, 0, 1.6756000518798828, 0, 0, 4.25, 0, 0.0012000000569969416 ]

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

-420.9104

null

PW91D

kJ/mol

5.971

null

PW91D

eV

null

7.153

PW91D

D

-468.14776

kJ/mol

MOPAC_4525/PM7_reference

Yttrium(III) oxide fluoride

4,525

0

1

[O][Y]F

3.1.0

[O-][Y]F

2024.03.5

[O][Y]F

20240905

[ "PM7" ]

Yttrium(III) oxide fluoride DR=PW91D I=5.6 D=7.339 IR=PW91D H=-139.1 HR=PW91D

[ 1, 2, 3 ]

[ 8, 39, 9 ]

[ "O", "Y", "F" ]

[ 0, 0, 0, 1.68149995803833, 0, 0, 3.744800090789795, 0, 0.0010000000474974513 ]

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

-581.9944

null

PW91D

kJ/mol

5.6

null

PW91D

eV

null

7.339

PW91D

D

-669.804008

kJ/mol

MOPAC_4526/PM7_reference

Yttrium(III) tetrafluoride, anion

4,526

-1

1

[F-][Y](F)(F)F

3.1.0

F[Y](F)(F)F

2024.03.5

F[Y](F)(F)F

20240905

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

Yttrium(III) tetrafluoride, anion H=-476.5 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 9, 39, 9, 9, 9 ]

[ "F", "Y", "F", "F", "F" ]

[ 0, 0, 0, 2.071199893951416, 0, 0, 2.7614998817443848, 0, 1.9527000188827515, 2.7614998817443848, 1.691100001335144, -0.9764000177383423, 2.7614998817443848, -1.691100001335144, -0.9764000177383423 ]

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

-1,993.676

null

NIST

kJ/mol

null

-1,976.044624

kJ/mol

MOPAC_4527/PM7_reference

Yttrium(III) tribromide

4,527

0

1

Br[Y](Br)Br

3.1.0

Br[Y](Br)Br

2024.03.5

Br[Y](Br)Br

20240905

[ "SYMMETRY", "PM7" ]

Yttrium(III) tribromide H=-148.5 HR=PW91D

[ 1, 2, 3, 4 ]

[ 35, 39, 35, 35 ]

[ "Br", "Y", "Br", "Br" ]

[ 0, 0, 0, 2.499500036239624, 0, 0, 3.749300003051758, 0, 2.164599895477295, 3.749300003051758, 0, -2.164599895477295 ]

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

-621.324

null

PW91D

kJ/mol

null

-502.674128

kJ/mol

MOPAC_4528/PM7_reference

Yttrium(III) trichloride

4,528

0

1

Cl[Y](Cl)Cl

3.1.0

Cl[Y](Cl)Cl

2024.03.5

Cl[Y](Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Yttrium(III) trichloride H=-180.9 HR=PW91D

[ 1, 2, 3, 4 ]

[ 17, 39, 17, 17 ]

[ "Cl", "Y", "Cl", "Cl" ]

[ 0, 0, 0, 2.528599977493286, 0, 0, 3.7929000854492188, 0, 2.1898000240325928, 3.7929000854492188, 0, -2.1898000240325928 ]

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

-756.8856

null

PW91D

kJ/mol

null

-635.42408

kJ/mol

MOPAC_4529/PM7_reference

Yttrium(III) trifluoride

4,529

0

1

F[Y](F)F

3.1.0

F[Y](F)F

2024.03.5

F[Y](F)F

20240905

[ "SYMMETRY", "PM7" ]

Yttrium(III) trifluoride IR=PW91D I=8.707 H=-308.0 HR=PW91D

[ 1, 2, 3, 4 ]

[ 9, 39, 9, 9 ]

[ "F", "Y", "F", "F" ]

[ 0, 0, 0, 2.046600103378296, 0, 0, 3.0699000358581543, 0, 1.7724000215530396, 3.0699000358581543, 0, -1.7724000215530396 ]

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

-1,288.672

null

PW91D

kJ/mol

8.707

null

PW91D

eV

null

-1,285.287144

kJ/mol

MOPAC_4530/PM7_reference

Yttrium(III) triiodide

4,530

0

1

I[Y](I)I

3.1.0

I[Y](I)I

2024.03.5

[Y](I)(I)I

20240905

[ "SYMMETRY", "PM7" ]

Yttrium(III) triiodide IR=PW91D I=6.620 H=-94.7 HR=PW91D

[ 1, 2, 3, 4 ]

[ 53, 39, 53, 53 ]

[ "I", "Y", "I", "I" ]

[ 0, 0, 0, 2.7404000759124756, 0, 0, 4.110599994659424, 0, 2.373199939727783, 4.110599994659424, 0, -2.373199939727783 ]

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

-396.2248

null

PW91D

kJ/mol

6.62

null

PW91D

eV

null

-468.683312

kJ/mol

MOPAC_4531/PM7_reference

Yttrium, atom

4,531

0

2

[Y]

3.1.0

[Y]

2024.03.5

[Y]

20240905

[ "OPEN(1,8)", "MECI", "LARGE", "PM7" ]

Yttrium, atom HR=CRC H=101.5

[ 1 ]

[ 39 ]

[ "Y" ]

[ 0, 0, 0 ]

[]

424.676

null

CRC

kJ/mol

null

391.157976

kJ/mol

MOPAC_4532/PM7_reference

Yttrium, cation

4,532

1

[Y+]

3.1.0

[Y]

2024.03.5

[Y]

20240905

[ "OPEN(2,9)", "MECI", "CHARGE=1", "PM7" ]

Yttrium, cation HR=NIST H=244.0

[ 1 ]

[ 39 ]

[ "Y" ]

[ 0, 0, 0 ]

[]

1,020.896

null

NIST

kJ/mol

null

628.173208

kJ/mol

MOPAC_4533/PM7_reference

Yttrium, dimer WARNING

4,533

0

1

[Y]#[Y]

3.1.0

[Y]#[Y]

2024.03.5

[Y]#[Y]

20240905

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

Yttrium, dimer WARNING H=130.8 HR=PW91D HWT=0.1

[ 1, 2 ]

[ 39, 39 ]

[ "Y", "Y" ]

[ 0, 0, 0, 2.6500000953674316, 0, 0 ]

[ 1, 2, 3 ]

547.2672

null

PW91D

kJ/mol

null

1,023.264144

kJ/mol

MOPAC_4534/PM7_reference

Z-1,2-Diiodoethene

4,534

0

1

IC=CI

3.1.0

IC=CI

2024.03.5

C(=CI)I

20240905

[ "PM7" ]

Z-1,2-Diiodoethene H=49.56 HR=CATCH

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

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

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

[ 0, 0, 0, 1.326799988746643, 0, 0, 1.905500054359436, 0.9223999977111816, 0, -0.5776000022888184, 0.9247000217437744, 0, -1.277899980545044, -1.6682000160217285, 0, 2.6036999225616455, -1.669700026512146, 0.009999999776482582 ]

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

207.35904

null

CATCH

kJ/mol

null

195.53924

kJ/mol

MOPAC_4535/PM7_reference

Z-1-Iodo-1-propene

4,535

0

1

CC=CI

3.1.0

CC=CI

2024.03.5

CC=CI

20240905

[ "XYZ", "PM7" ]

Z-1-Iodo-1-propene HR=CATCH H=20.66

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

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

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

[ -0.007400000002235174, 0.003000000026077032, 0, 1.3243000507354736, 0.016699999570846558, 0.00009999999747378752, 2.236799955368042, 1.187600016593933, 0, 1.7355999946594238, 2.164099931716919, 0.0003000000142492354, 2.8917999267578125, 1.1744999885559082, -0.8865000009536743, 2.892400026321411, 1.174299955368042, 0.8862000107765198, 1.857100009918213, -0.9456999897956848, 0.00009999999747378752, -0.6015999913215637, -0.9028000235557556, 0, -1.2447999715805054, 1.7019000053405762, 0 ]

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

86.44144

null

CATCH

kJ/mol

null

82.96872

kJ/mol

MOPAC_4536/PM7_reference

Zinc(II) (EDTA)

4,536

-2

1

[O]C(=O)C[N]12CC[N]3([Zn-2]2(OC(=O)C1)OC(=O)C3)CC(=O)[O]

3.1.0

O=C([O-])C[N+]12CC[N+]3(CC(=O)[O-])CC(=O)O[Zn]13OC(=O)C2

2024.03.5

C1C[N]2(CC(=O)[O])CC(=O)O[Zn]23[N]1(CC(=O)[O])CC(=O)O3

20240905

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

Zinc(II) (EDTA) H=-408.3 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 ]

[ 30, 7, 7, 8, 8, 8, 6, 6, 6, 6, 8, 6, 8, 1, 1, 6, 8, 6, 8, 1, 1, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.033099889755249, 0, 0, 0.1265999972820282, 0, -2.030900001525879, 0.12020000070333481, -0.8241999745368958, 1.7384999990463257, 0.9793999791145325, -3.0313000679016113, -1.86489999294281, 2.0659000873565674, 3.0283000469207764, -1.0231000185012817, -0.7261000275611877, 1.1729999780654907, -2.40939998626709, 1.5470000505447388, 0.25870001316070557, -2.4391000270843506, 2.5178000926971436, -0.3294000029563904, -1.3804999589920044, -1.9294999837875366, 1.2513999938964844, -1.4286999702453613, -2.9944000244140625, 1.6856000423431396, -1.8443000316619873, 0.659500002861023, -2.379199981689453, -2.861299991607666, 1.0383000373840332, -2.5006000995635986, -4.031199932098389, 1.7791999578475952, -0.18240000307559967, -3.4323999881744385, 3.5423998832702637, 0.05979999899864197, -1.565000057220459, 1.3028000593185425, -1.1658999919891357, 2.065500020980835, 1.6483999490737915, -1.5534000396728516, 3.1726999282836914, 2.9846999645233154, 2.3234000205993652, -0.598800003528595, 4.18310022354126, 2.3357999324798584, -0.8991000056266785, 1.7259000539779663, 1.3592000007629395, -2.5234999656677246, 2.5622000694274902, -1.4397000074386597, -1.5104000568389893, 2.6006999015808105, 1.273800015449524, 0.5267000198364258, -0.4251999855041504, -1.2416000366210938, -2.6421000957489014, 2.3642001152038574, -1.127500057220459, 0.9297999739646912, -1.6973999738693237, 0.8877999782562256, -0.23019999265670776, 1.8386000394821167, 1.743399977684021, 1.1829999685287476, 3.5144999027252197, 1.1109000444412231, 1.1253999471664429, -0.8883000016212463, -1.0542000532150269, -3.6273999214172363, -1.2062000036239624, -1.643399953842163, -1.964900016784668, 2.288800001144409, -2.1059999465942383, 0.3928000032901764, 3.3787999153137207, -1.0628999471664429, 1.3554999828338623, -0.14880000054836273, 2.124300003051758, -2.2829999923706055, -1.0822999477386475, 1.1401000022888184, -3.45169997215271 ]

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

-1,708.3272

null

PW91D

kJ/mol

null

-1,652.069136

kJ/mol

MOPAC_4537/PM7_reference

Zinc dibromide

4,537

0

1

Br[Zn]Br

3.1.0

Br[Zn]Br

2024.03.5

[Zn](Br)Br

20240905

[ "PM7" ]

Zinc dibromide I=10.89 IR=LLNBS82

[ 1, 2, 3 ]

[ 35, 30, 35 ]

[ "Br", "Zn", "Br" ]

[ 0, 0, 0, 2.196199893951416, 0, 0, 4.392399787902832, 0, 0 ]

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

null

10.89

null

LLNBS82

eV

null

-132.306448

kJ/mol

MOPAC_4538/PM7_reference

Zinc dichloride, cation

4,538

1

2

Cl[Zn][Cl+]

3.1.0

Cl[Zn]Cl

2024.03.5

Cl[Zn]Cl

20240905

[ "CHARGE=1", "SHIFT=80", "PM7" ]

Zinc dichloride, cation H=207.7 HR=WEPS1982

[ 1, 2, 3 ]

[ 17, 30, 17 ]

[ "Cl", "Zn", "Cl" ]

[ 0, 0, 0, 2.061300039291382, 0, 0, 4.122900009155273, 0, 0 ]

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

869.0168

null

WEPS1982

kJ/mol

null

882.832368

kJ/mol

MOPAC_4539/PM7_reference

Zinc dichloride

4,539

0

1

Cl[Zn]Cl

3.1.0

Cl[Zn]Cl

2024.03.5

Cl[Zn]Cl

20240905

[ "PM7" ]

Zinc dichloride I=11.87 H=-63.6 HR=WEPS1982 IR=CED1973

[ 1, 2, 3 ]

[ 17, 30, 17 ]

[ "Cl", "Zn", "Cl" ]

[ 0, 0, 0, 2.044300079345703, 0, 0, 4.088600158691406, 0, 0 ]

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

-266.1024

null

WEPS1982

kJ/mol

11.87

null

CED1973

eV

null

-203.459552

kJ/mol

MOPAC_4540/PM7_reference

Zinc diiodide

4,540

0

1

I[Zn]I

3.1.0

I[Zn]I

2024.03.5

[Zn](I)I

20240905

[ "PM7" ]

Zinc diiodide I=9.73 IR=LLNBS82

[ 1, 2, 3 ]

[ 53, 30, 53 ]

[ "I", "Zn", "I" ]

[ 0, 0, 0, 2.52810001373291, 0, 0, 5.056099891662598, 0, 0 ]

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

null

9.73

null

LLNBS82

eV

null

-67.680384

kJ/mol

MOPAC_4541/PM7_reference

Zinc hydride

4,541

0

2

[ZnH]

3.1.0

[Zn]

2024.03.5

[ZnH]

20240905

[ "PM7" ]

Zinc hydride H=54.4 HR=CRC

[ 1, 2 ]

[ 1, 30 ]

[ "H", "Zn" ]

[ 0, 0, 0, 1.4151999950408936, 0, 0 ]

[ 1, 2, 1 ]

227.6096

null

CRC

kJ/mol

null

130.695608

kJ/mol

MOPAC_4542/PM7_reference

Zinc selenide

4,542

0

1

[Zn]=[Se]

3.1.0

[Zn]=[Se]

2024.03.5

[Zn]=[Se]

20240905

[ "GEO-OK", "PM7" ]

Zinc selenide H=56.7 HR=BKK1977

[ 1, 2 ]

[ 30, 34 ]

[ "Zn", "Se" ]

[ 0, 0, 0, 2.139899969100952, 0, 0 ]

[ 1, 2, 2 ]

237.2328

null

BKK1977

kJ/mol

null

83.72184

kJ/mol

MOPAC_4543/PM7_reference

Zinc sulfide

4,543

0

1

[S][Zn]

3.1.0

[S-][Zn]

2024.03.5

[S][Zn]

20240905

[ "PM7" ]

Zinc sulfide H=48.3 HR=BKK1977

[ 1, 2 ]

[ 30, 16 ]

[ "Zn", "S" ]

[ 0, 0, 0, 2.1110999584198, 0, 0 ]

[ 1, 2, 1 ]

202.0872

null

BKK1977

kJ/mol

null

213.271032

kJ/mol

MOPAC_4544/PM7_reference

Zinc telluride

4,544

0

1

[Zn]=[Te]

3.1.0

[Zn]=[Te]

2024.03.5

[Zn]=[Te]

20240905

[ "GEO-OK", "PM7" ]

Zinc telluride H=61.0 HR=BKK1977

[ 1, 2 ]

[ 30, 52 ]

[ "Zn", "Te" ]

[ 0, 0, 0, 2.157599925994873, 0, 0 ]

[ 1, 2, 2 ]

255.224

null

BKK1977

kJ/mol

null

255.211448

kJ/mol

MOPAC_4545/PM7_reference

Zinc, atom

4,545

0

1

[Zn]

3.1.0

[Zn]

2024.03.5

[Zn]

20240905

[ "SCFCRT=1.D-3", "OPEN(2,4)", "MECI", "PM7" ]

Zinc, atom H=31.17 HR=CRC

[ 1 ]

[ 30 ]

[ "Zn" ]

[ 0, 0, 0 ]

[]

130.41528

null

CRC

kJ/mol

null

117.269152

kJ/mol

MOPAC_4546/PM7_reference

Zinc, cation

4,546

1

2

[Zn+]

3.1.0

[Zn]

2024.03.5

[Zn]

20240905

[ "CHARGE=1", "OPEN(1,4)", "PM7" ]

Zinc, cation H=247.8 HR=MOORE

[ 1 ]

[ 30 ]

[ "Zn" ]

[ 0, 0, 0 ]

[]

1,036.7952

null

MOORE

kJ/mol

null

1,122.144616

kJ/mol

MOPAC_4547/PM7_reference

Zinc, dication

4,547

2

1

[Zn+2]

3.1.0

[Zn]

2024.03.5

[Zn]

20240905

[ "CHARGE=2", "SCFCRT=1.D-3", "PM7" ]

Zinc, dication H=665.1 HR=WEPS1982

[ 1 ]

[ 30 ]

[ "Zn" ]

[ 0, 0, 0 ]

[]

2,782.7784

null

WEPS1982

kJ/mol

null

2,733.453224

kJ/mol

MOPAC_4548/PM7_reference

Zirconium bromide

4,548

0

2

Br[Zr]

3.1.0

Br[Zr]

2024.03.5

Br[Zr]

20240905

[ "UHF", "ALLVECS", "PM7" ]

Zirconium bromide H=72 HR=NIST

[ 1, 2 ]

[ 35, 40 ]

[ "Br", "Zr" ]

[ 0, 0, 0, 2.468400001525879, 0, 0 ]

[ 1, 2, 1 ]

301.248

null

NIST

kJ/mol

null

351.627544

kJ/mol

MOPAC_4549/PM7_reference

Zirconium chloride

4,549

0

2

Cl[Zr]

3.1.0

Cl[Zr]

2024.03.5

Cl[Zr]

20240905

[ "PM7" ]

Zirconium chloride H=49.1 HR=NIST

[ 1, 2 ]

[ 17, 40 ]

[ "Cl", "Zr" ]

[ 0, 0, 0, 2.333699941635132, 0, 0 ]

[ 1, 2, 1 ]

205.4344

null

NIST

kJ/mol

null

301.515776

kJ/mol

MOPAC_4550/PM7_reference

Zirconium dibromide

4,550

0

3

Br[Zr]Br

3.1.0

Br[Zr]Br

2024.03.5

Br[Zr]Br

20240905

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

Zirconium dibromide H=-41.7 HR=NIST

[ 1, 2, 3 ]

[ 35, 40, 35 ]

[ "Br", "Zr", "Br" ]

[ 0, 0, 0, 2.572200059890747, 0, 0, 5.144400119781494, 0, 0.00430000014603138 ]

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

-174.4728

null

NIST

kJ/mol

null

1.476952

kJ/mol

MOPAC_4551/PM7_reference

Zirconium dichloride

4,551

0

3

Cl[Zr]Cl

3.1.0

Cl[Zr]Cl

2024.03.5

Cl[Zr]Cl

20240905

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

Zirconium dichloride H=-44.5 HR=NIST

[ 1, 2, 3 ]

[ 17, 40, 17 ]

[ "Cl", "Zr", "Cl" ]

[ 0, 0, 0, 2.397700071334839, 0, 0, 4.795499801635742, 0, 0.011500000022351742 ]

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

-186.188

null

NIST

kJ/mol

null

-136.381664

kJ/mol

MOPAC_4552/PM7_reference

Zirconium difluoride

4,552

0

3

F[Zr]F

3.1.0

F[Zr]F

2024.03.5

F[Zr]F

20240905

[ "SHIFT=20", "TRIPLET", "UHF", "SYMMETRY", "PM7" ]

Zirconium difluoride H=-133.4 HR=NIST

[ 1, 2, 3 ]

[ 9, 40, 9 ]

[ "F", "Zr", "F" ]

[ 0, 0, 0, 1.9847999811172485, 0, 0, 3.9693000316619873, 0, 0.03680000081658363 ]

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

-558.1456

null

NIST

kJ/mol

null

-475.7208

kJ/mol

MOPAC_4553/PM7_reference

Zirconium diiodide

4,553

0

3

I[Zr]I

3.1.0

I[Zr]I

2024.03.5

[Zr](I)I

20240905

[ "TRIPLET", "UHF", "SYMMETRY", "SHIFT=30", "PM7" ]

Zirconium diiodide H=-15.93 HR=NIST

[ 1, 2, 3 ]

[ 53, 40, 53 ]

[ "I", "Zr", "I" ]

[ 0, 0, 0, 2.9988999366760254, 0, 0, 5.997799873352051, 0, 0.000699999975040555 ]

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

-66.65112

null

NIST

kJ/mol

null

105.788256

kJ/mol

MOPAC_4554/PM7_reference

Zirconium dioxide

4,554

0

1

[O][Zr][O]

3.1.0

[O-][Zr][O-]

2024.03.5

[O][Zr][O]

20240905

[ "SYMMETRY", "PM7" ]

Zirconium dioxide H=-68.4 HR=NIST

[ 1, 2, 3 ]

[ 8, 40, 8 ]

[ "O", "Zr", "O" ]

[ 0, 0, 0, 1.7949999570846558, 0, 0, 2.4391000270843506, 0, 1.6754000186920166 ]

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

-286.1856

null

NIST

kJ/mol

null

-242.676184

kJ/mol

MOPAC_4555/PM7_reference

Zirconium fluoride

4,555

0

2

F[Zr]

3.1.0

F[Zr]

2024.03.5

F[Zr]

20240905

[ "PULAY", "PM7" ]

Zirconium fluoride H=19.8 HR=NIST

[ 1, 2 ]

[ 9, 40 ]

[ "F", "Zr" ]

[ 0, 0, 0, 1.9398000240325928, 0, 0 ]

[ 1, 2, 1 ]

82.8432

null

NIST

kJ/mol

null

154.188768

kJ/mol

MOPAC_4556/PM7_reference

Zirconium hydride

4,556

0

2

[ZrH]

3.1.0

[Zr]

2024.03.5

[ZrH]

20240905

[ "PM7" ]

Zirconium hydride H=123.4 HR=NIST

[ 1, 2 ]

[ 1, 40 ]

[ "H", "Zr" ]

[ 0, 0, 0, 1.6830999851226807, 0, 0 ]

[ 1, 2, 1 ]

516.3056

null

NIST

kJ/mol

null

583.621976

kJ/mol

MOPAC_4557/PM7_reference

Zirconium nitride

4,557

0

2

N#[Zr]

3.1.0

N#[Zr]

2024.03.5

N#[Zr]

20240905

[ "PM7" ]

Zirconium nitride H=170.5 HR=NIST

[ 1, 2 ]

[ 7, 40 ]

[ "N", "Zr" ]

[ 0, 0, 0, 1.9383000135421753, 0, 0 ]

[ 1, 2, 3 ]

713.372

null

NIST

kJ/mol

null

719.81536

kJ/mol

MOPAC_4558/PM7_reference

Zirconium oxide

4,558

0

1

O=[Zr]

3.1.0

O=[Zr]

2024.03.5

O=[Zr]

20240905

[ "PM7" ]

Zirconium oxide H=14 HR=NIST

[ 1, 2 ]

[ 8, 40 ]

[ "O", "Zr" ]

[ 0, 0, 0, 1.7628999948501587, 0, 0 ]

[ 1, 2, 2 ]

58.576

null

NIST

kJ/mol

null

229.186968

kJ/mol

MOPAC_4559/PM7_reference

Zirconium tetra(diethylamine)

4,559

0

1

CCN([Zr](N(CC)CC)(N(CC)CC)N(CC)CC)CC

3.1.0

CCN(CC)[Zr](N(CC)CC)(N(CC)CC)N(CC)CC

2024.03.5

CCN(CC)[Zr](N(CC)CC)(N(CC)CC)N(CC)CC

20240905

[ "PM7" ]

Zirconium tetra(diethylamine) H=-114.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 ]

[ 40, 7, 6, 6, 6, 7, 6, 6, 6, 7, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1940999031066895, 0, 0, 2.9762001037597656, 0, 1.2218999862670898, 3.4446001052856445, 1.4088000059127808, 1.6639000177383423, 2.943700075149536, 0.21119999885559082, -1.2338000535964966, -0.7382000088691711, -1.8046000003814697, 0.9918000102043152, 2.3770999908447266, 1.4185999631881714, -2.017400026321411, -0.7358999848365784, -1.3875999450683594, -2.584199905395508, 0.1298999935388565, -1.4337999820709229, -3.866300106048584, -0.7809000015258789, 1.7776999473571777, 0.9847000241279602, -1.8014999628067017, 0.8396000266075134, -2.6322999000549316, -3.176100015640259, 0.7462999820709229, -1.9223999977111816, 0.033399999141693115, -2.5302000045776367, 1.986299991607666, -0.8184000253677368, -0.041099999099969864, -2.033600091934204, 0.1378999948501587, -1.7644000053405762, 3.3299999237060547, -2.137399911880493, -2.1714000701904297, 0.8549000024795532, -3.022700071334839, -1.756100058555603, 2.053800106048584, 0.12860000133514404, 2.9065001010894775, 0.8331999778747559, -0.41190001368522644, 3.9772000312805176, -0.14419999718666077, -1.937999963760376, 2.0028998851776123, 1.8265000581741333, -1.6164000034332275, 1.81850004196167, 3.3303000926971436, 3.865600109100342, -0.6646999716758728, 1.1345000267028809, 2.3355000019073486, -0.4350999891757965, 2.028899908065796, 4.105199813842773, 1.3524999618530273, 2.529900074005127, 2.5868000984191895, 2.0353000164031982, 1.9280999898910522, 3.97979998588562, 1.9101999998092651, 0.8532000184059143, 2.8559000492095947, -0.704200029373169, -1.8671000003814697, 4.028200149536133, 0.36649999022483826, -1.051900029182434, 2.9114999771118164, 1.5710999965667725, -2.955399990081787, 2.4414000511169434, 2.335099935531616, -1.4240000247955322, 1.3111000061035156, 1.2525999546051025, -2.25819993019104, -1.7369999885559082, -1.8207000494003296, -2.800800085067749, -0.2635999917984009, -2.0460000038146973, -1.802899956703186, 0.27790001034736633, -2.458199977874756, -4.208899974822998, 1.111299991607666, -0.9848999977111816, -3.6735000610351562, -0.33570000529289246, -0.8608999848365784, -4.671500205993652, -1.4185999631881714, 1.8839000463485718, -2.538800001144409, -1.932800054550171, 0.6437000036239624, -3.718400001525879, -3.9068000316619873, 1.4117000102996826, -2.381999969482422, -3.072000026702881, 1.0261000394821167, -0.8654000163078308, -3.5625, -0.2750999927520752, -1.9571000337600708, -0.376800000667572, -3.5453999042510986, 2.175299882888794, 1.0635000467300415, -2.671299934387207, 1.5750999450683594, 0.7994999885559082, -2.2781999111175537, 4.028200149536133, -0.8468000292778015, -1.6624000072479248, 3.793800115585327, 0.5234000086784363, -0.7504000067710876, 3.166599988937378, -2.5174999237060547, -1.659600019454956, -0.06689999997615814, -2.2518999576568604, -3.2657999992370605, 0.6830000281333923, -4.082300186157227, -1.8702000379562378, 1.822100043296814, -2.836699962615967, -0.7081000208854675, 2.31850004196167, -2.796099901199341, -2.3612000942230225, 2.9347000122070312, 1.0952999591827393, 2.5007998943328857, 0.4226999878883362, 0.36820000410079956, 3.3828999996185303, 1.809000015258789, 0.3231000006198883, 4.765200138092041, -0.31310001015663147, -1.3265999555587769, 4.433599948883057, 0.24240000545978546, -0.6593999862670898, 3.519399881362915, -1.1089999675750732, -2.3798000812530518, 3.0114998817443848, 1.667799949645996, -2.7191998958587646, 1.2625999450683594, 1.5297000408172607, -2.51200008392334, 1.9213999509811401, 3.9435999393463135, -0.8815000057220459, 2.5550999641418457, 3.6637001037597656, -1.1872999668121338, 0.8252999782562256, 3.506200075149536 ]

[ 1, 14, 1, 1, 2, 1, 1, 10, 1, 1, 6, 1, 2, 5, 1, 2, 3, 1, 3, 22, 1, 3, 4, 1, 3, 23, 1, 4, 26, 1, 4, 25, 1, 4, 24, 1, 5, 7, 1, 5, 27, 1, 5, 28, 1, 6, 16, 1, 6, 13, 1, 7, 29, 1, 7, 31, 1, 7, 30, 1, 8, 9, 1, 8, 32, 1, 8, 14, 1, 8, 33, 1, 9, 36, 1, 9, 34, 1, 9, 35, 1, 10, 18, 1, 10, 20, 1, 11, 38, 1, 11, 37, 1, 11, 14, 1, 11, 12, 1, 12, 39, 1, 12, 41, 1, 12, 40, 1, 13, 43, 1, 13, 42, 1, 13, 15, 1, 15, 46, 1, 15, 45, 1, 15, 44, 1, 16, 47, 1, 16, 48, 1, 16, 17, 1, 17, 49, 1, 17, 50, 1, 17, 51, 1, 18, 19, 1, 18, 52, 1, 18, 53, 1, 19, 56, 1, 19, 54, 1, 19, 55, 1, 20, 58, 1, 20, 57, 1, 20, 21, 1, 21, 61, 1, 21, 60, 1, 21, 59, 1 ]

-479.4864

null

NIST

kJ/mol

null

-472.846392

kJ/mol

MOPAC_4560/PM7_reference

Zirconium tetra(dimethylamine)

4,560

0

1

CN([Zr](N(C)C)(N(C)C)N(C)C)C

3.1.0

CN(C)[Zr](N(C)C)(N(C)C)N(C)C

2024.03.5

CN(C)[Zr](N(C)C)(N(C)C)N(C)C

20240905

[ "PM7" ]

Zirconium tetra(dimethylamine) H=-69.79 HR=NIST

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

[ 40, 7, 6, 1, 6, 7, 1, 6, 1, 7, 6, 1, 6, 7, 1, 6, 1, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.173799991607666, 0, 0, 3.0933001041412354, 0, 1.1262999773025513, 3.6861000061035156, 0.9300000071525574, 1.1861000061035156, 2.8190999031066895, 0.12839999794960022, -1.3027000427246094, -0.7179999947547913, -1.9365999698638916, 0.6790000200271606, 3.397200107574463, 1.0640000104904175, -1.3968000411987305, -0.8300999999046326, -0.5958999991416931, -3.074199914932251, -0.34599998593330383, -0.2703999876976013, -4.01170015335083, -0.7609999775886536, 1.547700047492981, 1.3233000040054321, -1.378999948501587, 1.6640000343322754, -2.3150999546051025, -2.456199884414673, 1.5329999923706055, -2.5167999267578125, 0.257099986076355, -2.9052000045776367, 1.167199969291687, -0.7057999968528748, 0.40369999408721924, -2.0227999687194824, 0.04520000144839287, -3.2218000888824463, 2.2032999992370605, -2.0750999450683594, -2.452199935913086, 0.5819000005722046, -2.4818999767303467, -2.737799882888794, 1.5683000087738037, -0.24009999632835388, 2.8994998931884766, 1.4601999521255493, -1.016700029373169, 3.6628000736236572, 1.2753000259399414, -1.7841999530792236, 1.1978000402450562, 2.301800012588501, -1.430299997329712, 1.3037999868392944, 3.341900110244751, 3.796099901199341, -0.8511000275611877, 1.090499997138977, 2.503499984741211, -0.08269999921321869, 2.058300018310547, 2.0250000953674316, 0.14259999990463257, -2.0813000202178955, 3.4937000274658203, -0.7177000045776367, -1.5192999839782715, -1.8812999725341797, -0.8458999991416931, -3.302000045776367, -0.3301999866962433, -1.5234999656677246, -2.7348999977111816, -1.2826000452041626, 2.3210999965667725, -1.4256000518798828, -0.9241999983787537, 2.1844000816345215, -3.175299882888794, 0.3100999891757965, -3.8080999851226807, 0.5346999764442444, 1.2582999467849731, -2.4242000579833984, 1.1535999774932861, -2.7218000888824463, -1.658400058746338, 0.16269999742507935, -2.147200107574463, -3.3299999237060547, -0.08429999649524689, 0.5633000135421753, 3.0411999225616455, 0.7121999859809875, 0.1941000074148178, 3.0876998901367188, 2.4577999114990234, -2.696199893951416, 1.808500051498413, 2.1839001178741455, -2.061199903488159, 0.13359999656677246, 2.1475000381469727 ]

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

-292.00136

null

NIST

kJ/mol

null

-237.83948

kJ/mol

MOPAC_4561/PM7_reference

Zirconium tetra(neopentyl)

4,561

0

1

CC(C[Zr](CC(C)(C)C)(CC(C)(C)C)CC(C)(C)C)(C)C

3.1.0

CC(C)(C)C[Zr](CC(C)(C)C)(CC(C)(C)C)CC(C)(C)C

2024.03.5

CC(C)(C)C[Zr](CC(C)(C)C)(CC(C)(C)C)CC(C)(C)C

20240905

[ "PM7" ]

Zirconium tetra(neopentyl) H=-61.54 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 ]

[ 40, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.220900058746338, 0, 0, 2.93530011177063, 0, 1.3193000555038452, 4.421199798583984, -0.39590001106262207, 1.1354000568389893, 2.8824000358581543, 1.408400058746338, 1.9549000263214111, -0.460099995136261, -2.1651999950408936, -0.18880000710487366, -0.807200014591217, -2.7118000984191895, -1.5420000553131104, -2.240000009536743, -2.2906999588012695, -1.940600037574768, -0.7365999817848206, -4.259099960327148, -1.5393999814987183, -0.8715000152587891, 0.928600013256073, 1.8199000358581543, -2.089099884033203, 0.29840001463890076, 2.429500102996826, -1.7045999765396118, -0.9890999794006348, 3.1930999755859375, -3.1131999492645264, -0.055799998342990875, 1.3229000568389893, -0.8787999749183655, 1.2369999885559082, -1.6211999654769897, -0.05730000138282776, 2.3485000133514404, -2.2032999992370605, 1.0484000444412231, 1.7776000499725342, -3.1198999881744385, 0.6001999974250793, 3.1714000701904297, -1.0674999952316284, 2.275099992752075, -1.0154999494552612, 2.2839999198913574, 0.19009999930858612, -2.180799961090088, -2.6010000705718994, -2.7653000354766846, 1.2720999717712402, 3.4263999462127686, -0.9441999793052673, 3.2999000549316406, -3.044300079345703, 2.4776999950408936, 0.8120999932289124, -0.670199990272522, 2.217099905014038, -0.9580000042915344, -0.5278000235557556, 4.962600231170654, -0.3849000036716461, 2.0827999114990234, 4.920199871063232, 0.2946999967098236, 0.4507000148296356, 4.504799842834473, -1.3980000019073486, 0.7075999975204468, 3.3745999336242676, 1.4258999824523926, 2.9298999309539795, 1.84660005569458, 1.7390999794006348, 2.0924999713897705, 3.380199909210205, 2.141200065612793, 1.3134000301361084, -1.2000000476837158, -2.324700117111206, 0.586899995803833, 0.5429999828338623, -2.4149999618530273, 0.16820000112056732, -2.5020999908447266, -2.6566998958587646, -2.9358999729156494, -2.343400001525879, -1.1994999647140503, -1.944100022315979, -2.97160005569458, -2.6900999546051025, -1.232200026512146, -0.9932000041007996, -4.677499771118164, -2.5139999389648438, -1.4263999462127686, -4.672900199890137, -0.7993999719619751, 0.26809999346733093, -4.599800109863281, -1.276900053024292, -1.0546000003814697, 1.8565000295639038, 1.271399974822998, -0.01590000092983246, 1.028499960899353, 2.4779000282287598, -2.5826001167297363, -1.4758000373840332, 3.623800039291382, -1.0116000175476074, -0.7627999782562256, 4.008600234985352, -1.2111999988555908, -1.708400011062622, 2.5292999744415283, -3.984800100326538, -0.5691999793052673, 1.7350000143051147, -2.663300037384033, -0.7143999934196472, 0.5641999840736389, -3.462899923324585, 0.8472999930381775, 0.8131999969482422, -1.681399941444397, 1.5541000366210938, -0.9492999911308289, -1.2323999404907227, 0.4936000108718872, -2.3262999057769775, 1.6759999990463257, 2.571000099182129, -3.531899929046631, 0.6105999946594238, 1.2265000343322754, -3.957200050354004, 1.6964999437332153, 1.0850000381469727, -2.570199966430664, 1.2065999507904053, 2.527600049972534, -0.41260001063346863, 1.2527999877929688, 3.9512999057769775, -1.46589994430542, -0.16120000183582306, 3.6528000831604004, -0.44620001316070557, 2.7376999855041504, -0.9858999848365784, 3.273099899291992, 2.367799997329712, -2.035599946975708, 1.8984999656677246, 1.2023999691009521, -0.8016999959945679, 2.4089999198913574, -0.07779999822378159, -2.516200065612793, -3.6054000854492188, 1.205399990081787, -2.5292999744415283, -2.388200044631958, 0.20999999344348907, -1.080399990081787, -2.608599901199341, -3.6484999656677246, 0.8284000158309937, 3.8889000415802, -3.0715999603271484, 2.1916000843048096, 2.921600103378296, -2.0690999031066895, 1.5514999628067017, 4.221399784088135, -0.3635999858379364, 4.112599849700928, -3.483599901199341, -1.7318999767303467, 3.7393999099731445, -2.4274001121520996, -1.430799961090088, 2.7523999214172363, -3.855600118637085 ]

[ 1, 14, 1, 1, 6, 1, 1, 2, 1, 1, 10, 1, 2, 22, 1, 2, 23, 1, 2, 3, 1, 3, 4, 1, 3, 5, 1, 3, 18, 1, 4, 25, 1, 4, 26, 1, 4, 24, 1, 5, 29, 1, 5, 28, 1, 5, 27, 1, 6, 7, 1, 6, 31, 1, 6, 30, 1, 7, 19, 1, 7, 8, 1, 7, 9, 1, 8, 32, 1, 8, 33, 1, 8, 34, 1, 9, 35, 1, 9, 37, 1, 9, 36, 1, 10, 38, 1, 10, 11, 1, 10, 39, 1, 11, 13, 1, 11, 12, 1, 11, 20, 1, 12, 42, 1, 12, 40, 1, 12, 41, 1, 13, 44, 1, 13, 45, 1, 13, 43, 1, 14, 47, 1, 14, 15, 1, 14, 46, 1, 15, 16, 1, 15, 21, 1, 15, 17, 1, 16, 49, 1, 16, 48, 1, 16, 50, 1, 17, 52, 1, 17, 53, 1, 17, 51, 1, 18, 55, 1, 18, 56, 1, 18, 54, 1, 19, 57, 1, 19, 59, 1, 19, 58, 1, 20, 61, 1, 20, 60, 1, 20, 62, 1, 21, 65, 1, 21, 63, 1, 21, 64, 1 ]

-257.48336

null

NIST

kJ/mol

null

-410.914824

kJ/mol

MOPAC_4562/PM7_reference

Zirconium tetrabromide

4,562

0

1

Br[Zr](Br)(Br)Br

3.1.0

Br[Zr](Br)(Br)Br

2024.03.5

Br[Zr](Br)(Br)Br

20240905

[ "PM7" ]

Zirconium tetrabromide H=-154.1 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 35, 40, 35, 35, 35 ]

[ "Br", "Zr", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.496999979019165, 0, 0, 3.3294999599456787, 0, 2.354099988937378, 3.3294999599456787, -2.038100004196167, -1.1780999898910522, 3.3287999629974365, 2.039299964904785, -1.1764999628067017 ]

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

-644.7544

null

NIST

kJ/mol

null

-640.48672

kJ/mol

MOPAC_4563/PM7_reference

Zirconium tetrachloride

4,563

0

1

Cl[Zr](Cl)(Cl)Cl

3.1.0

Cl[Zr](Cl)(Cl)Cl

2024.03.5

Cl[Zr](Cl)(Cl)Cl

20240905

[ "PM7" ]

Zirconium tetrachloride H=-207.93 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 17, 40, 17, 17, 17 ]

[ "Cl", "Zr", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.3749001026153564, 0, 0, 3.1665000915527344, 0, 2.2390999794006348, 3.1665000915527344, -1.938599944114685, -1.1204999685287476, 3.1665000915527344, 1.9394999742507935, -1.1188000440597534 ]

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

-869.97912

null

NIST

kJ/mol

null

-819.45732

kJ/mol

MOPAC_4564/PM7_reference

Zirconium tetrafluoride

4,564

0

1

F[Zr](F)(F)F

3.1.0

F[Zr](F)(F)F

2024.03.5

F[Zr](F)(F)F

20240905

[ "PM7" ]

Zirconium tetrafluoride H=-400.0 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 9, 40, 9, 9, 9 ]

[ "F", "Zr", "F", "F", "F" ]

[ 0, 0, 0, 1.9526000022888184, 0, 0, 2.6034998893737793, 0, 1.840999960899353, 2.6034998893737793, -1.5936000347137451, -0.9217000007629395, 2.6034998893737793, 1.5947999954223633, -0.9194999933242798 ]

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

-1,673.6

null

NIST

kJ/mol

null

-1,570.2552

kJ/mol

MOPAC_4565/PM7_reference

Zirconium tetraiodide

4,565

0

1

I[Zr](I)(I)I

3.1.0

I[Zr](I)(I)I

2024.03.5

[Zr](I)(I)(I)I

20240905

[ "PM7" ]

Zirconium tetraiodide H=-86.6 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 53, 40, 53, 53, 53 ]

[ "I", "Zr", "I", "I", "I" ]

[ 0, 0, 0, 2.865999937057495, 0, 0, 3.8213999271392822, 0, 2.702199935913086, 3.8213999271392822, -2.33870005607605, -1.353700041770935, 3.8213999271392822, 2.341200113296509, -1.3490999937057495 ]

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

-362.3344

null

NIST

kJ/mol

null

-416.462808

kJ/mol

MOPAC_4566/PM7_reference

Zirconium tetraisopropoxide

4,566

0

1

CC(O[Zr](OC(C)C)(OC(C)C)OC(C)C)C

3.1.0

CC(C)O[Zr](OC(C)C)(OC(C)C)OC(C)C

2024.03.5

CC(C)O[Zr](OC(C)C)(OC(C)C)OC(C)C

20240905

[ "PM7" ]

Zirconium tetraisopropoxide H=-409.32 HR=NIST

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

[ 40, 8, 6, 6, 6, 8, 6, 6, 6, 8, 6, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9377000331878662, 0, 0, 3.279400110244751, 0, 0.18379999697208405, 3.7472000122070312, 1.4523999691009521, 0.429500013589859, 3.6159000396728516, -0.8977000117301941, 1.396299958229065, -0.6542999744415283, -1.812999963760376, 0.20739999413490295, -1.1092000007629395, -3.0495998859405518, 0.5188000202178955, -2.589200019836426, -2.9421000480651855, 0.9508000016212463, -0.24420000612735748, -3.625200033187866, 1.663599967956543, -0.6247000098228455, 1.0922000408172607, 1.4731999635696411, -1.0879000425338745, 1.9996000528335571, 2.3654000759124756, -2.5973000526428223, 2.2174999713897705, 2.1161999702453613, -0.30489999055862427, 3.3197999000549316, 2.1826000213623047, -0.6425999999046326, 0.7512999773025513, -1.666599988937378, -0.9229999780654907, 1.2509000301361084, -2.8935000896453857, -0.4300999939441681, 0.2515000104904175, -3.964200019836426, -0.21369999647140503, 2.615600109100342, -3.0483999252319336, 3.740999937057495, -0.4092999994754791, -0.7475000023841858, 4.826000213623047, 1.5127999782562256, 0.5645999908447266, 3.2535998821258545, 1.8624000549316406, 1.3169000148773193, 3.456399917602539, 2.0834999084472656, -0.41670000553131104, 4.6890997886657715, -0.9567999839782715, 1.5706000328063965, 3.223900079727173, -1.9069000482559204, 1.2299000024795532, 3.129499912261963, -0.511900007724762, 2.2985000610351562, -1.013700008392334, -3.678499937057495, -0.39969998598098755, -3.0102999210357666, -3.9149999618530273, 1.1990000009536743, -3.1786000728607178, -2.49180006980896, 0.1451999992132187, -2.6810998916625977, -2.2820000648498535, 1.8199000358581543, -0.5544000267982483, -4.632299900054932, 1.937999963760376, -0.30869999527931213, -2.9800000190734863, 2.5462000370025635, 0.8076000213623047, -3.6445999145507812, 1.3589999675750732, -0.9140999913215637, 1.5786999464035034, 3.385699987411499, -3.025099992752075, 2.9302000999450684, 2.819499969482422, -3.1294000148773193, 1.2645000219345093, 2.203900098800659, -2.762399911880493, 2.5810999870300293, 1.0960999727249146, -0.6211000084877014, 4.0802998542785645, 2.8947999477386475, -0.44449999928474426, 3.7035999298095703, 1.1663999557495117, 0.767300009727478, 3.1345999240875244, 2.308000087738037, -2.031599998474121, 1.3760000467300415, -2.9540998935699463, -0.6531000137329102, 0.5960999727249146, -4.972599983215332, -0.902899980545044, -0.723800003528595, -3.8060998916625977, 0.6506999731063843, 0.10029999911785126, -3.870699882507324, -0.4223000109195709, 3.0727999210357666, -4.014400005340576, 0.8690999746322632, 2.49180006980896, -2.9393999576568604, -0.5383999943733215, 3.2943999767303467, -2.253000020980835 ]

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

-1,712.59488

null

NIST

kJ/mol

null

-1,748.907816

kJ/mol

MOPAC_4567/PM7_reference

Zirconium tribromide

4,567

0

2

Br[Zr](Br)Br

3.1.0

Br[Zr](Br)Br

2024.03.5

Br[Zr](Br)Br

20240905

[ "SYMMETRY", "PM7" ]

Zirconium tribromide H=-103 HR=NIST

[ 1, 2, 3, 4 ]

[ 35, 40, 35, 35 ]

[ "Br", "Zr", "Br", "Br" ]

[ 0, 0, 0, 2.533099889755249, 0, 0, 3.7995998859405518, 0, 2.193700075149536, 3.7995998859405518, 0, -2.193700075149536 ]

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

-430.952

null

NIST

kJ/mol

null

-316.306216

kJ/mol

MOPAC_4568/PM7_reference

Zirconium trichloride

4,568

0

2

Cl[Zr](Cl)Cl

3.1.0

Cl[Zr](Cl)Cl

2024.03.5

Cl[Zr](Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Zirconium trichloride H=-125.3 HR=NIST

[ 1, 2, 3, 4 ]

[ 17, 40, 17, 17 ]

[ "Cl", "Zr", "Cl", "Cl" ]

[ 0, 0, 0, 2.395900011062622, 0, 0, 3.593899965286255, 0, 2.074899911880493, 3.593899965286255, 0, -2.074899911880493 ]

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

-524.2552

null

NIST

kJ/mol

null

-482.28968

kJ/mol

MOPAC_4569/PM7_reference

Zirconium trifluoride

4,569

0

2

F[Zr](F)F

3.1.0

F[Zr](F)F

2024.03.5

F[Zr](F)F

20240905

[ "SYMMETRY", "PM7" ]

Zirconium trifluoride H=-264.2 HR=NIST

[ 1, 2, 3, 4 ]

[ 9, 40, 9, 9 ]

[ "F", "Zr", "F", "F" ]

[ 0, 0, 0, 1.9785000085830688, 0, 0, 2.9677000045776367, 0, 1.7134000062942505, 2.9677000045776367, 0, -1.7134000062942505 ]

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

-1,105.4128

null

NIST

kJ/mol

null

-1,021.611464

kJ/mol

MOPAC_4570/PM7_reference

Zirconium triiodide

4,570

0

2

I[Zr](I)I

3.1.0

I[Zr](I)I

2024.03.5

[Zr](I)(I)I

20240905

[ "SYMMETRY", "PM7" ]

Zirconium triiodide H=-53.0 HR=NIST

[ 1, 2, 3, 4 ]

[ 53, 40, 53, 53 ]

[ "I", "Zr", "I", "I" ]

[ 0, 0, 0, 2.9189000129699707, 0, 0, 4.378399848937988, 0, 2.527899980545044, 4.378399848937988, 0, -2.527899980545044 ]

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

-221.752

null

NIST

kJ/mol

null

-160.962664

kJ/mol

MOPAC_4571/PM7_reference

Zirconium(I) bromide

4,571

0

2

Br[Zr]

3.1.0

Br[Zr]

2024.03.5

Br[Zr]

20240905

[ "PULAY", "PM7" ]

Zirconium(I) bromide I=3.91 IR=PW91D D=3.589 DR=PW91D

[ 1, 2 ]

[ 40, 35 ]

[ "Zr", "Br" ]

[ 0, 0, 0, 2.4730000495910645, 0, 0 ]

[ 1, 2, 1 ]

null

3.91

null

PW91D

eV

null

3.589

PW91D

D

346.627664

kJ/mol

MOPAC_4572/PM7_reference

Zirconium(I) chloride

4,572

0

2

Cl[Zr]

3.1.0

Cl[Zr]

2024.03.5

Cl[Zr]

20240905

[ "PM7" ]

Zirconium(I) chloride I=3.98 IR=PW91D D=3.70 DR=PW91D

[ 1, 2 ]

[ 40, 17 ]

[ "Zr", "Cl" ]

[ 0, 0, 0, 2.334199905395508, 0, 0 ]

[ 1, 2, 1 ]

null

3.98

null

PW91D

eV

null

3.7

PW91D

D

301.51996

kJ/mol

MOPAC_4573/PM7_reference

Zirconium(I) fluoride

4,573

0

2

F[Zr]

3.1.0

F[Zr]

2024.03.5

F[Zr]

20240905

[ "PM7" ]

Zirconium(I) fluoride I=4.07 IR=PW91D D=2.275 DR=PW91D

[ 1, 2 ]

[ 40, 9 ]

[ "Zr", "F" ]

[ 0, 0, 0, 1.9322999715805054, 0, 0 ]

[ 1, 2, 1 ]

null

4.07

null

PW91D

eV

null

2.275

PW91D

D

131.699768

kJ/mol

MOPAC_4574/PM7_reference

Zirconium(IV) oxide dibromide

4,574

0

1

Br[Zr](=O)Br

3.1.0

O=[Zr](Br)Br

2024.03.5

O=[Zr](Br)Br

20240905

[ "PM7" ]

Zirconium(IV) oxide dibromide I=7.182 IR=PW91D D=4.09 DR=PW91D

[ 1, 2, 3, 4 ]

[ 40, 35, 35, 8 ]

[ "Zr", "Br", "Br", "O" ]

[ 0, 0, 0, 2.5992000102996826, 0, 0, -1.7616000175476074, 0, -1.898900032043457, -0.7207000255584717, 0.00009999999747378752, 1.5973999500274658 ]

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

null

7.182

null

PW91D

eV

null

4.09

PW91D

D

-447.993432

kJ/mol

MOPAC_4575/PM7_reference

Zirconium(IV) oxide dichloride

4,575

0

1

Cl[Zr](=O)Cl

3.1.0

O=[Zr](Cl)Cl

2024.03.5

O=[Zr](Cl)Cl

20240905

[ "PULAY", "PM7" ]

Zirconium(IV) oxide dichloride I=7.62 IR=PW91D D=4.266 DR=PW91D

[ 1, 2, 3, 4 ]

[ 40, 17, 17, 8 ]

[ "Zr", "Cl", "Cl", "O" ]

[ 0, 0, 0, 2.4361000061035156, 0, 0, -1.632599949836731, 0, -1.8077000379562378, -0.7211999893188477, 0.00279999990016222, 1.6124999523162842 ]

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

null

7.62

null

PW91D

eV

null

4.266

PW91D

D

-550.292232

kJ/mol

MOPAC_4576/PM7_reference

Zirconium(IV) oxide difluoride

4,576

0

1

F[Zr](=O)F

3.1.0

O=[Zr](F)F

2024.03.5

O=[Zr](F)F

20240905

[ "PM7" ]

Zirconium(IV) oxide difluoride I=7.594 IR=PW91D D=4.38 DR=PW91D

[ 1, 2, 3, 4 ]

[ 40, 9, 9, 8 ]

[ "Zr", "F", "F", "O" ]

[ 0, 0, 0, 1.9909000396728516, 0, 0, -1.291100025177002, 0, -1.5145000219345093, -0.742900013923645, -0.0020000000949949026, 1.6079000234603882 ]

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

null

7.594

null

PW91D

eV

null

4.38

PW91D

D

-911.54716

kJ/mol

MOPAC_4577/PM7_reference

Zirconium(IV) oxide diiodide

4,577

0

1

I[Zr](=O)I

3.1.0

O=[Zr](I)I

2024.03.5

O=[Zr](I)I

20240905

[ "PULAY", "PM7" ]

Zirconium(IV) oxide diiodide I=6.64 IR=PW91D D=3.78 DR=PW91D

[ 1, 2, 3, 4 ]

[ 40, 53, 53, 8 ]

[ "Zr", "I", "I", "O" ]

[ 0, 0, 0, 2.964900016784668, 0, 0, -2.106300115585327, 0, -2.0824999809265137, -0.6704000234603882, -0.0019000000320374966, 1.6002000570297241 ]

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

null

6.64

null

PW91D

eV

null

3.78

PW91D

D

-394.505176

kJ/mol

MOPAC_4578/PM7_reference

Zirconium, anion

4,578

-1

2

[Zr-]

3.1.0

[Zr]

2024.03.5

[Zr]

20240905

[ "CHARGE=-1", "OPEN(3,8)", "ALLVECS", "MECI", "PM7" ]

Zirconium, anion H=135.68 HR=NIST

[ 1 ]

[ 40 ]

[ "Zr" ]

[ 0, 0, 0 ]

[]

567.68512

null

NIST

kJ/mol

null

627.332224

kJ/mol

MOPAC_4579/PM7_reference

Zirconium, atom

4,579

0

3

[Zr]

3.1.0

[Zr]

2024.03.5

[Zr]

20240905

[ "GEO-OK", "TRIPLET", "OPEN(4,6)", "MECI", "ALLVECS", "PM7" ]

Zirconium, atom HR=CRC H=145.5

[ 1 ]

[ 40 ]

[ "Zr" ]

[ 0, 0, 0 ]

[]

608.772

null

CRC

kJ/mol

null

584.521536

kJ/mol

MOPAC_4580/PM7_reference

Zn(CH2SiMe3)2

4,580

0

1

C[Si](C[Zn]C[Si](C)(C)C)(C)C

3.1.0

C[Si](C)(C)C[Zn]C[Si](C)(C)C

2024.03.5

C[Si](C)(C)C[Zn]C[Si](C)(C)C

20240905

[ "PM7" ]

Zn(CH2SiMe3)2 H=-79 HR=NIST

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

[ 6, 30, 6, 14, 14, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "Zn", "C", "Si", "Si", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.0292999744415283, 0, 0, 4.05620002746582, -0.04270000010728836, 0.12530000507831573, 4.8394999504089355, -0.9064000248908997, -1.3027000427246094, -0.7317000031471252, 0.8949000239372253, -1.4352999925613403, -2.6080000400543213, 0.8934999704360962, -1.3180999755859375, -0.149399995803833, 2.6830999851226807, -1.4752000570297241, -0.2433999925851822, 0.06599999964237213, -3.051100015640259, 6.711699962615967, -0.9046000242233276, -1.1342999935150146, 4.384300231933594, -0.042100001126527786, -2.9102001190185547, 4.271200180053711, -2.697700023651123, -1.3942999839782715, -0.2842999994754791, 0.45249998569488525, 0.9614999890327454, -0.28110000491142273, -1.063599944114685, 0.01590000092983246, 4.276599884033203, -0.5335000157356262, 1.0842000246047974, 4.357600212097168, 1.0128999948501587, 0.1932000070810318, -3.0703999996185303, 1.420300006866455, -2.1686999797821045, -2.947700023651123, 1.388700008392334, -0.3928999900817871, -3.000200033187866, -0.1370999962091446, -1.3066999912261963, -0.6669999957084656, 3.2437000274658203, -2.2725000381469727, 0.9332000017166138, 2.7639999389648438, -1.6648999452590942, -0.36469998955726624, 3.191200017929077, -0.5205000042915344, -0.754800021648407, 0.5407999753952026, -3.905900001525879, -0.5221999883651733, -1.0011999607086182, -3.049499988555908, 0.8414000272750854, 0.12890000641345978, -3.236999988555908, 7.196000099182129, -1.4270999431610107, -1.9752999544143677, 7.023900032043457, -1.4077999591827393, -0.2037999927997589, 7.107500076293945, 0.1242000013589859, -1.1044000387191772, 4.913000106811523, -0.4966000020503998, -3.7651000022888184, 4.662300109863281, 1.024999976158142, -2.876800060272217, 3.303499937057495, -0.10409999638795853, -3.1205999851226807, 4.817299842834473, -3.2397000789642334, -2.185699939727783, 3.1953999996185303, -2.7836999893188477, -1.6172000169754028, 4.4604997634887695, -3.2225000858306885, -0.4431000053882599 ]

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

-330.536

null

NIST

kJ/mol

null

-329.925136

kJ/mol

MOPAC_4581/PM7_reference

Zn(II)(En)3

4,581

2

1

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

3.1.0

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

2024.03.5

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

20240905

[ "CHARGE=2", "PM7" ]

Zn(II)(En)3 H=266.5 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 ]

[ 30, 7, 7, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.170799970626831, 0, 0, 0.29820001125335693, 0, -2.1522998809814453, -0.05990000069141388, -2.1656999588012695, 0.16349999606609344, -2.1445999145507812, -0.25690001249313354, -0.22679999470710754, -0.08250000327825546, 0.2410999983549118, 2.155100107192993, -0.18610000610351562, 2.1628000736236572, 0.050200000405311584, 1.7299000024795532, -0.36059999465942383, -2.4079999923706055, 2.620699882507324, 0.36480000615119934, -1.3818999528884888, -2.479599952697754, -1.6511000394821167, 0.20800000429153442, -1.4033000469207764, -2.615499973297119, -0.3246999979019165, 0.09690000116825104, 2.6064999103546143, 1.4530999660491943, -0.5763999819755554, 1.6279000043869019, 2.4337000846862793, 1.8492000102996826, -1.4648000001907349, -2.32450008392334, 2.551800012588501, 1.4693000316619873, -1.5089000463485718, -2.5260000228881836, -1.6857999563217163, 1.3202999830245972, -1.4012999534606934, -2.6294000148773193, -1.4384000301361084, 1.1990000009536743, 2.63100004196167, 1.6131999492645264, -1.684000015258789, 1.6517000198364258, 2.318700075149536, -0.3684000074863434, 1.9453999996185303, 3.484600067138672, 2.052500009536743, -0.09319999814033508, -3.4439001083374023, -0.2662999927997589, 3.64520001411438, 1.6471999883651733, 3.691800117492676, 0.10050000250339508, -1.559000015258789, -3.4869000911712646, -1.9735000133514404, -0.15240000188350677, -1.6398999691009521, -3.6591999530792236, -0.003599999938160181, 2.553100109100342, 0.6618000268936157, 0.6766999959945679, -0.3172999918460846, -0.6639999747276306, -2.6233999729156494, -2.671600103378296, 0.4171000123023987, 0.3296999931335449, 0.6765000224113464, -2.612600088119507, -0.3840999901294708, -0.699999988079071, -0.44359999895095825, 2.592900037765503, 0.45969998836517334, 2.6177000999450684, -0.5960999727249146, 2.5344998836517334, -0.9190000295639038, 0.2547000050544739, -1.125499963760376, 2.451900005340576, -0.22509999573230743, 0.09319999814033508, 0.9182999730110168, -2.547800064086914, 0.07689999788999557, -2.4609999656677246, 1.1309000253677368, -2.4268999099731445, -0.11649999767541885, -1.19760000705719, 0.8403000235557556, 0.10830000042915344, 2.5703999996185303 ]

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

1,115.036

null

PW91D

kJ/mol

null

1,136.119176

kJ/mol

MOPAC_4582/PM7_reference

Zn(OH)2.(H2O)4

4,582

0

1

O[Zn]O.O.O.O.O

3.1.0

O.O.O.O.O[Zn]O

2024.03.5

O.O.O.O.O[Zn]O

20240905

[ "PM7" ]

Zn(OH)2.(H2O)4 H=-329.1 HR=PW91D

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

[ 30, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Zn", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.856600046157837, 0, 0, -0.5171999931335449, 0, -3.0013999938964844, 1.9108999967575073, -1.0133999586105347, -2.4677999019622803, 0.5946999788284302, -0.1648000031709671, 2.2090001106262207, -0.704800009727478, 1.6556999683380127, -1.003000020980835, -1.3809000253677368, -0.8883000016212463, -0.6807000041007996, 2.214200019836426, 0.8586999773979187, -0.12309999763965607, -1.628499984741211, -1.7206000089645386, -0.382999986410141, 1.9816999435424805, -0.6912000179290771, -1.5232000350952148, 2.001499891281128, -1.9591000080108643, -2.4154000282287598, -1.659000039100647, 1.4706000089645386, -0.8289999961853027, -0.5713000297546387, 1.1713999509811401, -1.9275000095367432, 0.39660000801086426, -0.36250001192092896, -2.960900068283081, -1.00409996509552, -0.560699999332428, -2.3271000385284424, 0.7224000096321106, 0.7283999919891357, 2.547499895095825, 1.396399974822998, -0.29100000858306885, 1.5640000104904175 ]

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

-1,376.9544

null

PW91D

kJ/mol

null

-1,445.015528

kJ/mol

MOPAC_4583/PM7_reference

Zn(II)(H2O)5.OH

4,583

1

O[Zn+].O.O.O.O.O

3.1.0

O.O.O.O.O.O[Zn]

2024.03.5

O.O.O.O.O.O[Zn]

20240905

[ "CHARGE=1", "PM7" ]

Zn(II)(H2O)5.OH H=-196.2 HR=PW91D

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

[ 30, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Zn", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.0980000495910645, 0, 0, -1.0742000341415405, 0, -1.4642000198364258, -3.084199905395508, -0.6894999742507935, -0.1256999969482422, 0.5645999908447266, -1.8516000509262085, 0.9301000237464905, 0.33160001039505005, 2.004199981689453, -0.42239999771118164, -1.2839000225067139, -0.18369999527931213, 1.523800015449524, 2.3471999168395996, -0.932699978351593, -0.2078000009059906, 2.369499921798706, 0.09989999979734421, 0.939300000667572, -1.4771000146865845, 0.6466000080108643, 1.9707000255584717, -3.746999979019165, 0.006500000134110451, -0.20880000293254852, -2.188699960708618, -0.4203000068664551, 0.9262999892234802, -0.34389999508857727, 2.0239999294281006, -1.1651999950408936, 1.190999984741211, 1.9948999881744385, -0.9056000113487244, -2.3615000247955322, -0.45159998536109924, -0.8600999712944031, -0.8913000226020813, -0.4494999945163727, -2.2539000511169434, 0.16220000386238098, -1.7072999477386475, 1.8282999992370605, -0.05209999904036522, -2.5041000843048096, 0.525600016117096 ]

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

-820.9008

null

PW91D

kJ/mol

null

-848.720216

kJ/mol

MOPAC_4584/PM7_reference

Zn(II)(H2O)6

4,584

2

1

O.O.O.O.O.O.[Zn+2]

3.1.0

O.O.O.O.O.O.[Zn]

2024.03.5

O.O.O.O.O.O.[Zn]

20240905

[ "CHARGE=2", "PM7" ]

Zn(II)(H2O)6 H=22.8 HR=PW91D

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

[ 30, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Zn", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.085200071334839, 0, 0, 0.38940000534057617, 0, -2.0478999614715576, 0.3878999948501587, -2.0183000564575195, -0.3165999948978424, -0.4099000096321106, -0.03959999978542328, 2.039599895477295, -0.4027999937534332, 2.009999990463257, 0.34279999136924744, -2.0838000774383545, -0.01679999940097332, -0.032099999487400055, 2.420300006866455, 0.19920000433921814, -0.9050999879837036, 2.5441999435424805, 0.6425999999046326, 0.5774999856948853, -2.5385000705718994, -0.6234999895095825, -0.6495000123977661, -2.439199924468994, -0.25589999556541443, 0.8547999858856201, 1.3449000120162964, -2.19950008392334, -0.16220000386238098, -0.07769999653100967, -2.658099889755249, 0.25949999690055847, -1.355299949645996, 2.190700054168701, 0.16369999945163727, 0.07739999890327454, 2.6738998889923096, -0.19200000166893005, 0.42989999055862427, -0.9284999966621399, -2.376300096511841, -0.2565999925136566, 0.4392000138759613, -2.636899948120117, -0.49239999055862427, 0.882099986076355, 2.3784000873565674, 0.24390000104904175, -0.4611000120639801, 2.632200002670288 ]

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

95.3952

null

PW91D

kJ/mol

null

143.653456

kJ/mol

MOPAC_4585/PM7_reference

Zn(II)Br4(2-) (BEYNUO)

4,585

-2

1

Br[Zn-2](Br)(Br)Br

3.1.0

Br[Zn](Br)(Br)Br

2024.03.5

[Zn](Br)(Br)(Br)Br

20240905

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

Zn(II)Br4(2-) (BEYNUO) H=-155.1 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 30, 35, 35, 35, 35 ]

[ "Zn", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.474100112915039, 0, 0, -0.8252999782562256, 0, -2.3322999477386475, -0.8235999941825867, -2.0234999656677246, 1.1608999967575073, -0.8253999948501587, 2.013200044631958, 1.1775000095367432 ]

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

-648.9384

null

PW91D

kJ/mol

null

-559.90288

kJ/mol

MOPAC_4586/PM7_reference

Zn(II)C4(2-) (LTMEZN)

4,586

-2

1

[CH3-2][Zn](C)(C)C

3.1.0

C[Zn](C)(C)C

2024.03.5

C[Zn](C)(C)C

20240905

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

Zn(II)C4(2-) (LTMEZN) H=109.3 HR=PW91D

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

[ 6, 30, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.2516000270843506, 0, 0, 2.999799966812134, 0, 2.123699903488159, 2.9997000694274902, 1.8384000062942505, -1.0633000135421753, 3.0088000297546387, -1.8365000486373901, -1.059999942779541, -0.15289999544620514, -0.9932000041007996, -0.31310001015663147, -0.1468999981880188, 0.76910001039505, -0.7037000060081482, -0.1460999995470047, 0.22589999437332153, 1.017899990081787, 2.437700033187866, -0.8162999749183655, 2.478800058364868, 4.021599769592285, -0.1534000039100647, 1.9214999675750732, 2.6891000270843506, 0.9693999886512756, 2.391900062561035, 2.364300012588501, 1.795799970626831, -1.9014999866485596, 4.002099990844727, 1.5410000085830688, -1.1866999864578247, 2.7820000648498535, 2.5434000492095947, -0.3124000132083893, 2.089600086212158, -2.3375000953674316, -1.1698999404907227, 3.416800022125244, -1.3600000143051147, -1.905400037765503, 3.6703999042510986, -2.1749000549316406, -0.3142000138759613 ]

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

457.3112

null

PW91D

kJ/mol

null

384.358976

kJ/mol

MOPAC_4587/PM7_reference

Zn(II)Cl4(2-) (ABDZNC20)

4,587

-2

1

[Cl-2][Zn](Cl)(Cl)Cl

3.1.0

Cl[Zn](Cl)(Cl)Cl

2024.03.5

Cl[Zn](Cl)(Cl)Cl

20240905

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

Zn(II)Cl4(2-) (ABDZNC20) H=-184.8 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 17, 17, 30, 17, 17 ]

[ "Cl", "Cl", "Zn", "Cl", "Cl" ]

[ 0, 0, 0, 3.6774001121520996, 0, 0, 1.8372999429702759, 0, 1.3033000230789185, 1.8258999586105347, 1.8414000272750854, 2.6038999557495117, 1.8344999551773071, -1.8360999822616577, 2.61080002784729 ]

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

-773.2032

null

PW91D

kJ/mol

null

-728.16244

kJ/mol

MOPAC_4588/PM7_reference

Zn(II)I4(2-) (BZDAZP)

4,588

-2

1

[I-2][Zn](I)(I)I

3.1.0

I[Zn](I)(I)I

2024.03.5

[Zn](I)(I)(I)I

20240905

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

Zn(II)I4(2-) (BZDAZP) H=-109.8 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 53, 53, 30, 53, 53 ]

[ "I", "I", "Zn", "I", "I" ]

[ 0, 0, 0, 4.545199871063232, 0, 0, 2.2769999504089355, 0, -1.5733000040054321, 2.285099983215332, 2.2636001110076904, -3.140700101852417, 2.270900011062622, -2.2592999935150146, -3.1496999263763428 ]

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

-459.4032

null

PW91D

kJ/mol

null

-562.019984

kJ/mol

MOPAC_4589/PM7_reference

Zn(II)N2Br2 (CAHGIB)

4,589

0

1

CC1(C)C[NH2][Zn]([NH2]C1)(Br)Br

3.1.0

CC1(C)C[NH2+][Zn](Br)(Br)[NH2+]C1

2024.03.5

CC1(C)C[NH2][Zn]([NH2]C1)(Br)Br

20240905

[ "PM7" ]

Zn(II)N2Br2 (CAHGIB) H=-100.2 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 ]

[ 30, 35, 35, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3157999515533447, 0, 0, -1.8695000410079956, 0, -1.3394999504089355, -0.33079999685287476, -1.5860999822616577, 1.2984000444412231, -1.4377000331878662, -1.3020999431610107, 2.2643001079559326, -1.2122999429702759, -0.015399999916553497, 3.1054000854492188, 0.16130000352859497, -0.016100000590085983, 3.7783000469207764, -2.2992000579833984, -0.023099999874830246, 4.2006001472473145, -0.564300000667572, -2.418800115585327, 0.7476000189781189, 0.5360000133514404, -1.7943999767303467, 1.8040000200271606, -2.386399984359741, -1.2049000263214111, 1.6832000017166138, -1.5787999629974365, -2.1640000343322754, 2.9532999992370605, 0.9941999912261963, -0.009200000204145908, 3.0624001026153564, 0.29089999198913574, 0.859499990940094, 4.42579984664917, -3.309999942779541, -0.022099999710917473, 3.777600049972534, -2.2156999111175537, -0.9045000076293945, 4.846700191497803, -0.3375999927520752, 1.5753999948501587, 1.3113000392913818, -1.442199945449829, 1.277999997138977, 2.27620005607605, 0.29580000042915344, -0.8996000289916992, 4.414100170135498, -2.2183001041412354, 0.8510000109672546, 4.856900215148926, -0.5782999992370605, 2.4102001190185547, 0.7664999961853027, 0.5267999768257141, 1.7888000011444092, 1.8187999725341797, -2.391700029373169, 1.182800054550171, 1.6958999633789062, -1.5846999883651733, 2.132499933242798, 2.974100112915039 ]

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

-419.2368

null

PW91D

kJ/mol

null

-349.832608

kJ/mol

MOPAC_4590/PM7_reference

Zn(II)N2Cl2 (CAHGEX)

4,590

0

1

CC1(C)C[NH2][Zn]([NH2]C1)(Cl)Cl

3.1.0

CC1(C)C[NH2+][Zn](Cl)(Cl)[NH2+]C1

2024.03.5

CC1(C)C[NH2][Zn]([NH2]C1)(Cl)Cl

20240905

[ "PM7" ]

Zn(II)N2Cl2 (CAHGEX) H=-118.9 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 ]

[ 30, 17, 17, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.155400037765503, 0, 0, -1.8325999975204468, 0, -1.121899962425232, -0.3206000030040741, 1.610700011253357, 1.2249000072479248, -1.3423999547958374, 1.2851999998092651, 2.2667999267578125, -1.0151000022888184, -0.004100000020116568, 3.0734000205993652, 0.42800000309944153, -0.0008999999845400453, 3.579400062561035, -1.968000054359436, -0.006200000178068876, 4.2866997718811035, -0.6474000215530396, 2.392899990081787, 0.6498000025749207, 0.5649999976158142, 1.8889000415802002, 1.6567000150680542, -2.327899932861328, 1.1619999408721924, 1.7538000345230103, -1.4565000534057617, 2.1366000175476074, 2.9732000827789307, 1.1720000505447388, 0.000699999975040555, 2.766900062561035, 0.6389999985694885, -0.8805000185966492, 4.198500156402588, -3.020699977874756, -0.007300000172108412, 3.983099937438965, -1.8114999532699585, 0.8711000084877014, 4.924799919128418, -0.3138999938964844, -1.6133999824523926, 1.2236000299453735, -1.3370000123977661, -1.2943999767303467, 2.2662999629974365, 0.6349999904632568, 0.8797000050544739, 4.198599815368652, -1.809399962425232, -0.8840000033378601, 4.923399925231934, -0.6371999979019165, -2.3961000442504883, 0.6473000049591064, 0.5728999972343445, -1.8884999752044678, 1.6548999547958374, -2.323499917984009, -1.1754000186920166, 1.7541999816894531, -1.4456000328063965, -2.1468000411987305, 2.9721999168395996 ]

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

-497.4776

null

PW91D

kJ/mol

null

-467.888352

kJ/mol

MOPAC_4591/PM7_reference

Zn(II)N2Cl2 (ZNACET)

4,591

0

1

C[C][N][Zn]([N][C]C)(Cl)Cl

3.1.0

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

2024.03.5

C[C][N][Zn]([N][C]C)(Cl)Cl

20240905

[ "PM7" ]

Zn(II)N2Cl2 (ZNACET) H=-36.7 HR=PW91D

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

[ 30, 7, 7, 17, 6, 6, 1, 1, 1, 1, 1, 1, 17, 6, 6 ]

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

[ 0, 0, 0, 1.962499976158142, 0, 0, -0.989300012588501, 0, -1.6955000162124634, -0.3961000144481659, -2.013000011444092, 0.6294000148773193, 3.0943000316619873, 0.053199999034404755, 0.2190999984741211, 4.499199867248535, 0.11810000240802765, 0.4918000102043152, -3.6429998874664307, -0.5593000054359436, -3.342900037765503, -2.3169000148773193, -0.5455999970436096, -4.5304999351501465, -3.004199981689453, 0.989300012588501, -3.9410998821258545, 4.991199970245361, 0.9580000042915344, -0.03920000046491623, 5.02869987487793, -0.8090999722480774, 0.19300000369548798, 4.701200008392334, 0.2651999890804291, 1.5743999481201172, -0.328000009059906, 2.0343000888824463, 0.6001999974250793, -1.7573000192642212, -0.01549999974668026, -2.5569000244140625, -2.7072999477386475, -0.032600000500679016, -3.628999948501587 ]

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

-153.5528

null

PW91D

kJ/mol

null

-231.576032

kJ/mol

MOPAC_4592/PM7_reference

Zn(II)N2I2 (ZNPYDI)

4,592

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Zn(II)N2I2 (ZNPYDI) H=6.8 HR=PW91D

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

[ 30, 53, 53, 7, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.6263999938964844, 0, 0, -1.4644999504089355, 0, -2.1805999279022217, -0.6362000107765198, -1.593400001525879, 1.1583000421524048, 0.20100000500679016, -2.2119998931884766, 2.0255000591278076, -0.1907999962568283, -3.3159000873565674, 2.788599967956543, -1.4883999824523926, -3.8036000728607178, 2.6563000679016113, -2.3564999103546143, -3.172499895095825, 1.7683000564575195, -1.8981000185012817, -2.0738000869750977, 1.0362000465393066, -0.6274999976158142, 1.6030999422073364, 1.1543999910354614, 0.21060000360012054, 2.2065000534057617, 2.031599998474121, -0.17239999771118164, 3.3131000995635986, 2.7953999042510986, -1.4615999460220337, 3.8201000690460205, 2.652899980545044, -2.3303000926971436, 3.204900026321411, 1.7542999982833862, -1.88100004196167, 2.102099895477295, 1.0226000547409058, 1.2246999740600586, -1.8133000135421753, 2.1096999645233154, 0.5171999931335449, -3.78629994392395, 3.469099998474121, -1.81850004196167, -4.666999816894531, 3.235300064086914, -3.3763999938964844, -3.5295000076293945, 1.634600043296814, -2.5638999938964844, -1.5650999546051025, 0.3215000033378601, 1.2275999784469604, 1.7929999828338623, 2.124000072479248, 0.5358999967575073, 3.7706000804901123, 3.484299898147583, -1.7848000526428223, 4.685800075531006, 3.232300043106079, -3.3436999320983887, 3.5771000385284424, 1.6125999689102173, -2.547499895095825, 1.6059000492095947, 0.30000001192092896 ]

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

28.4512

null

PW91D

kJ/mol

null

18.359392

kJ/mol

MOPAC_4593/PM7_reference

Zn(II)N4(2+) (FUZCUY)

4,593

2

1

[NH3][Zn+2]([NH3])([NH3])[NH3]

3.1.0

[NH3+][Zn]([NH3+])([NH3+])[NH3+]

2024.03.5

[NH3][Zn]([NH3])([NH3])[NH3]

20240905

[ "CHARGE=2", "PM7" ]

Zn(II)N4(2+) (FUZCUY) H=293.8 HR=PW91D

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

[ 30, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Zn", "N", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.0255000591278076, 0, 0, -0.6761000156402588, 0, -1.9092999696731567, -0.6777999997138977, -1.6584999561309814, 0.9453999996185303, -0.6740000247955322, 1.648800015449524, 0.9635999798774719, 2.4154000282287598, -0.5248000025749207, -0.7857000231742859, 2.4189000129699707, -0.41609999537467957, 0.8463000059127808, 2.4172000885009766, 0.9416999816894531, -0.06469999998807907, -0.3677000105381012, -0.8205999732017517, -2.434499979019165, -1.6970000267028809, 0.006500000134110451, -1.962499976158142, -0.35600000619888306, 0.8145999908447266, -2.4375, -0.7437999844551086, -2.464400053024292, 0.32010000944137573, -1.6109000444412231, -1.5292999744415283, 1.3418999910354614, -0.07519999891519547, -1.944599986076355, 1.7194000482559204, -1.2460999488830566, 2.2471001148223877, 0.364300012588501, -1.2520999908447266, 1.4194999933242798, 1.774399995803833, 0.08560000360012054, 2.236299991607666, 1.3128000497817993 ]

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

1,229.2592

null

PW91D

kJ/mol

null

1,226.029152

kJ/mol

MOPAC_4594/PM7_reference

Zn(II)N4Br(+) (DAEAZN)

4,594

1

C[N]1(C)CC[N]23[Zn]1([Br+])([N](C)(C)CC3)[N](C)(C)CC2

3.1.0

C[N+]1(C)CC[N+]23CC[N+](C)(C)[Zn]12(Br)[N+](C)(C)CC3

2024.03.5

C[N]1(C)CC[N]23CC[N](C)(C)[Zn]12([N](C)(C)CC3)Br

20240905

[ "CHARGE=1", "PM7" ]

Zn(II)N4Br(+) (DAEAZN) H=68.3 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 ]

[ 35, 30, 7, 7, 6, 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, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6 ]

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

[ 0, 0, 0, 2.325900077819824, 0, 0, 2.59689998626709, 0, 2.1364998817443848, 4.492099761962891, -0.00039999998989515007, 0.00019999999494757503, 2.317199945449829, 1.3587000370025635, 2.688800096511841, 2.597599983215332, -1.8499000072479248, -1.0688999891281128, 2.5973000526428223, 1.850600004196167, -1.0678999423980713, 4.9644999504089355, -1.3509000539779663, -0.4332999885082245, 4.964300155639648, 1.0505000352859497, -0.9526000022888184, 4.024400234222412, -1.904099941253662, -1.52839994430542, 1.7130999565124512, -1.9749000072479248, -2.2665998935699463, 2.3164000511169434, -3.007499933242798, -0.16869999468326569, 4.024199962615967, 2.2755000591278076, -0.8845000267028809, 1.7127000093460083, 2.9504001140594482, -0.5776000022888184, 2.317199945449829, 1.6505000591278076, -2.5208001136779785, 6.010300159454346, -0.03669999912381172, 1.5597000122070312, 4.9679999351501465, 1.4014999866485596, 1.5484999418258667, 4.126999855041504, -1.479699969291687, 2.3564999103546143, 4.340099811553955, -0.08810000121593475, 3.4419000148773193, 1.7925000190734863, -1.971500039100647, 2.3847999572753906, 1.9363000392913818, -1.0642000436782837, 3.9193999767303467, 0.6510999798774719, -0.6625000238418579, 2.7528998851776123, 2.4463000297546387, 1.4194999933242798, 3.7829999923706055, 1.267300009727478, 1.6368000507354736, 2.4651999473571777, 2.9746999740600586, 2.1098999977111816, 2.227099895477295, 4.970200061798096, -2.0418999195098877, 0.44020000100135803, 6.010700225830078, -1.3309999704360962, -0.8122000098228455, 6.010300159454346, 1.368899941444397, -0.7452999949455261, 4.969900131225586, 0.6399000287055969, -1.9878000020980835, 4.3403000831604, -2.9381000995635986, -1.7955000400543213, 4.129000186920166, -1.3021999597549438, -2.4590001106262207, 1.9398000240325928, -2.8577001094818115, -2.8856000900268555, 0.6525999903678894, -2.0546000003814697, -1.9519000053405762, 1.7922999858856201, -1.0750999450683594, -2.8968000411987305, 2.44350004196167, -3.9853999614715576, -0.6636000275611877, 2.9748001098632812, -2.9846999645233154, 0.7123000025749207, 1.2670999765396118, -2.950900077819824, 0.18539999425411224, 4.127900123596191, 2.7815001010894775, 0.10170000046491623, 4.34060001373291, 3.023900032043457, -1.6461000442504883, 1.792799949645996, 3.047800064086914, 0.5164999961853027, 0.6523000001907349, 2.7165000438690186, -0.8029000163078308, 1.9381999969482422, 3.9275999069213867, -1.034000039100647, 2.975600004196167, 0.8761000037193298, -2.9412999153137207, 1.267699956893921, 1.316499948501587, -2.6498000621795654, 2.444499969482422, 2.5683999061584473, -3.1196999549865723, 4.963699817657471, 0.299699991941452, 1.3867000341415405, 4.0233001708984375, -0.3725999891757965, 2.4128000736236572, 1.7115999460220337, -0.9739999771118164, 2.844399929046631 ]

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

285.7672

null

PW91D

kJ/mol

null

246.722112

kJ/mol

MOPAC_4595/PM7_reference

Zn(II)N4I(+) (ZNETAM10)

4,595

1

I[Zn+]123[NH2]CC[NH]3CC[NH]2CC[NH2]1

3.1.0

I[Zn]123[NH2+]CC[NH+]1CC[NH+]2CC[NH2+]3

2024.03.5

C1C[NH]2CC[NH]3CC[NH2][Zn]23([NH2]1)I

20240905

[ "CHARGE=1", "PM7" ]

Zn(II)N4I(+) (ZNETAM10) H=83.5 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 ]

[ 30, 53, 7, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6 ]

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

[ 0, 0, 0, 2.5952000617980957, 0, 0, -0.6159999966621399, 0, -2.0341999530792236, -1.4848999977111816, -0.8579999804496765, 2.4000000953674316, -0.6424999833106995, -1.996500015258789, 0.3662000000476837, -0.5763999819755554, 0.27970001101493835, 2.0676000118255615, -0.6952999830245972, 2.0248000621795654, -0.0940999984741211, -2.033600091934204, 1.5794999599456787, 3.0322000980377197, -0.4560999870300293, 2.3215999603271484, 2.6728999614715576, -2.1368000507354736, 3.1800999641418457, 1.056399941444397, -2.6547999382019043, 1.5338000059127808, 0.607200026512146, -1.9739999771118164, 3.1164000034332275, -1.4780999422073364, -0.3158000111579895, 2.7876999378204346, -2.044800043106079, -1.9007999897003174, 1.2838000059127808, -3.234999895095825, -2.606100082397461, 0.6973999738693237, -1.7045999765396118, -1.4737000465393066, -3.026900053024292, 2.0941998958587646, 0.15289999544620514, -2.326200008392334, 2.3248000144958496, -2.4832000732421875, -0.6866000294685364, 1.9407000541687012, -1.6548999547958374, -0.9584000110626221, 3.4955999851226807, -1.5017999410629272, -2.2276999950408936, -0.12999999523162842, 0.21310000121593475, 0.24369999766349792, -2.591099977493286, 0.08169999718666077, -2.646699905395508, 0.04129999876022339, 0.28119999170303345, 0.2159000039100647, 2.6452999114990234, 0.08529999852180481, 2.656399965286255, 0.1598999947309494, -0.961899995803833, -0.8873000144958496, -2.397599935531616, -1.2187999486923218, 1.6095999479293823, 2.2757999897003174, -1.1687999963760376, 2.349299907684326, -1.4704999923706055, -1.6633000373840332, 1.0621000528335571, -2.1693999767303467, -0.8400999903678894, -2.147200107574463, 1.8443000316619873, -1.7768000364303589, 2.1345999240875244, 0.9302999973297119 ]

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

349.364

null

PW91D

kJ/mol

null

349.142248

kJ/mol

MOPAC_4596/PM7_reference

Zn(II)N6(2+) (CIBKIH)

4,596

2

1

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

3.1.0

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

2024.03.5

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

20240905

[ "CHARGE=2", "PM7" ]

Zn(II)N6(2+) (CIBKIH) H=270.1 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 ]

[ 30, 7, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7 ]

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

[ 0, 0, 0, 2.174099922180176, 0, 0, 0.3068000078201294, 0, -2.1470000743865967, -2.140700101852417, 0.29899999499320984, -0.22419999539852142, -0.2549000084400177, -2.1528000831604004, 0.004600000102072954, -0.03929999843239784, -0.2969000041484833, 2.149600028991699, -2.461699962615967, 1.6837999820709229, 0.24789999425411224, -1.3703999519348145, 2.64739990234375, -0.25459998846054077, -0.6586999893188477, -2.5664000511169434, 1.386199951171875, 0.1606999933719635, -1.7587000131607056, 2.410099983215332, 1.7343000173568726, -0.37450000643730164, -2.4045000076293945, 2.6326000690460205, 0.3474000096321106, -1.3828999996185303, 2.5125999450683594, -0.9277999997138977, 0.25870001316070557, 2.572499990463257, 0.6521000266075134, 0.675599992275238, 0.7110000252723694, 2.611799955368042, -0.30720001459121704, 0.1005999967455864, 2.417799949645996, 1.1988999843597412, -2.4124999046325684, 0.19259999692440033, -1.202299952507019, -2.6816999912261963, -0.3864000141620636, 0.3037000000476837, 0.6272000074386597, -2.5989999771118164, -0.2517000138759613, -0.9474999904632568, -2.472399950027466, -0.6729999780654907, -0.3156999945640564, -0.6353999972343445, -2.6463000774383545, 0.11999999731779099, 0.9362000226974487, -2.510499954223633, 0.6657000184059143, 0.2451999932527542, 2.649199962615967, -0.9469000101089478, 0.00139999995008111, 2.510999917984009, -3.46370005607605, 2.027899980545044, -0.10719999670982361, -2.5125999450683594, 1.6884000301361084, 1.3604999780654907, -1.3661999702453613, 2.696000099182129, -1.367300033569336, -1.5896999835968018, 3.6846001148223877, 0.09870000183582306, -0.5084999799728394, -3.6600000858306885, 1.5597000122070312, -1.749400019645691, -2.3828999996185303, 1.5190999507904053, 1.245300054550171, -1.9984999895095825, 2.327500104904175, -0.14069999754428864, -2.0467000007629395, 3.4467999935150146, 2.056999921798706, -0.1145000010728836, -3.442199945449829, 1.8428000211715698, -1.479599952697754, -2.317199945449829, 3.7009999752044678, 0.0681999996304512, -1.5542000532150269, 2.5794999599456787, 1.4515999555587769, -1.5195000171661377, -0.03620000183582306, 2.1600000858306885, 0.22100000083446503 ]

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

1,130.0984

null

PW91D

kJ/mol

null

1,135.018784

kJ/mol

MOPAC_4597/PM7_reference

Zn(II)O2Br2 (CARYUP)

4,597

0

1

Br[Zn]Br.O.O

3.1.0

Br[Zn]Br.O.O

2024.03.5

O.O.[Zn](Br)Br

20240905

[ "PM7" ]

Zn(II)O2Br2 (CARYUP) H=-171.2 HR=PW91D

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

[ 30, 35, 35, 8, 8, 1, 1, 1, 1 ]

[ "Zn", "Br", "Br", "O", "O", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.259500026702881, 0, 0, -2.0959999561309814, 0, -0.8403000235557556, -0.1834000051021576, 1.882200002670288, 1.0499000549316406, -0.19859999418258667, -1.8753999471664429, 1.0686999559402466, -0.9459999799728394, 2.420799970626831, 0.8021000027656555, 0.5960000157356262, 2.4519999027252197, 1.0196000337600708, -0.9571999907493591, -2.415299892425537, 0.8105000257492065, 0.5814999938011169, -2.4449000358581543, 1.0436999797821045 ]

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

-716.3008

null

PW91D

kJ/mol

null

-670.147096

kJ/mol

MOPAC_4598/PM7_reference

Zn(II)O2Cl2 (DUCNEU)

4,598

0

1

Cl[Zn]Cl.O.O

3.1.0

Cl[Zn]Cl.O.O

2024.03.5

O.O.Cl[Zn]Cl

20240905

[ "PM7" ]

Zn(II)O2Cl2 (DUCNEU) H=-191.5 HR=PW91D

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

[ 30, 17, 17, 8, 8, 1, 1, 1, 1 ]

[ "Zn", "Cl", "Cl", "O", "O", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.107100009918213, 0, 0, -1.8624999523162842, 0, -0.9871000051498413, -0.2257000058889389, 1.8697999715805054, 0.9782000184059143, -0.21819999814033508, -1.9555000066757202, 0.8120999932289124, 0.6427000164985657, 2.3115999698638916, 0.9223999977111816, -0.8425999879837036, 2.3973000049591064, 0.43880000710487366, 0.6011000275611877, -2.440999984741211, 0.6050000190734863, -0.9298999905586243, -2.3828001022338867, 0.2989000082015991 ]

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

-801.236

null

PW91D

kJ/mol

null

-767.245184

kJ/mol

MOPAC_4599/PM7_reference

Zn(II)O2I2 (ACAQAW)

4,599

0

1

NC(=[NH2])O[Zn](OC(=[NH2])N)(I)I

3.1.0

NC(=[NH2+])O[Zn](I)(I)OC(N)=[NH2+]

2024.03.5

C(=[NH2])(N)O[Zn](OC(=[NH2])N)(I)I

20240905

[ "PM7" ]

Zn(II)O2I2 (ACAQAW) H=-150.1 HR=PW91D

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

[ 30, 53, 53, 8, 8, 6, 6, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.601099967956543, 0, 0, -1.8030999898910522, 0, -1.8717000484466553, -0.435699999332428, 1.5915000438690186, 1.2973999977111816, -0.5848000049591064, -1.6646000146865845, 1.1536999940872192, 0.3675999939441681, 2.2987000942230225, 1.9241000413894653, -1.4603999853134155, -2.5111000537872314, 0.925599992275238, 1.2371000051498413, 3.1649999618530273, 1.287600040435791, 0.33880001306533813, 2.2923998832702637, 3.3017001152038574, -2.4335999488830566, -2.7418999671936035, 1.875599980354309, -1.4580999612808228, -3.290800094604492, -0.21410000324249268, 1.3116999864578247, 3.103300094604492, 0.28130000829696655, 2.0511999130249023, 3.5201001167297363, 1.749400019645691, 0.8288999795913696, 2.955199956893921, 3.8605000972747803, -0.3582000136375427, 1.7318999767303467, 3.759000062942505, -3.0524001121520996, -3.521399974822998, 1.84089994430542, -2.3698999881744385, -2.2467000484466553, 2.7471001148223877, -2.2723000049591064, -3.7874999046325684, -0.5152000188827515, -0.7961000204086304, -3.0683999061584473, -0.9440000057220459 ]

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

-628.0184

null

PW91D

kJ/mol

null

-596.914544

kJ/mol

MOPAC_4600/PM7_reference

Zn(II)O3NCl (CEAMZN)

4,600

0

1

OCC[N]1(CCO)CCO[Zn]1Cl

3.1.0

OCC[N+]1(CCO)CCO[Zn]1Cl

2024.03.5

C(CO)[N]1(CCO)CCO[Zn]1Cl

20240905

[ "PM7" ]

Zn(II)O3NCl (CEAMZN) H=-171.2 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 ]

[ 30, 17, 8, 7, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 1, 1, 1, 1, 6, 6, 6 ]

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

[ 0, 0, 0, 2.092099905014038, 0, 0, -1.6239999532699585, 0, -0.7057999968528748, -0.7914000153541565, 0.2921999990940094, 1.8849999904632568, -2.5815000534057617, -0.2409999966621399, 0.23240000009536743, 0.13840000331401825, 2.5476999282836914, 1.4077999591827393, -0.20090000331401825, 1.5168999433517456, 2.5106000900268555, 0.7408999800682068, 1.2583999633789062, 3.048799991607666, 0.005900000222027302, 2.146699905395508, 0.359499990940094, -0.47040000557899475, 3.468100070953369, 1.4970999956130981, 2.115600109100342, 2.370300054550171, 1.2490999698638916, -1.3083000183105469, -1.7120000123977661, 2.397200107574463, 1.5621000528335571, -0.6607999801635742, 2.6982998847961426, -2.9163999557495117, 0.19920000433921814, 2.3850998878479004, -2.6507999897003174, -1.3336999416351318, 0.41350001096725464, -3.5455000400543213, 0.12860000133514404, -0.16850000619888306, -0.8723000288009644, 1.9593000411987305, 3.272700071334839, 1.4502999782562256, 3.0118000507354736, 1.5913000106811523, 0.8759999871253967, -2.4442999362945557, 1.853700041770935, -1.0103000402450562, -0.6617000102996826, 3.81469988822937, 0.97079998254776, -1.955399990081787, 3.800800085067749, -2.4321999549865723, 1.6028000116348267, 1.4062000513076782, 1.6401000022888184, -2.2911999225616455, 1.2524000406265259, -0.6531000137329102, -0.8906999826431274, 2.7897000312805176, 0.7885000109672546, -1.434399962425232, 2.8394999504089355, -2.246799945831299, 0.5221999883651733, 1.5712000131607056 ]

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

-716.3008

null

PW91D

kJ/mol

null

-711.116824

kJ/mol