molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_2301/PM7_reference

Fluorine, 2S(g) 2s(1)2p(6)

2,301

0

2

[F]

3.1.0

[F-]

2024.03.5

[F]

20240905

[ "OPEN(7,4)", "MECI", "PM7" ]

Fluorine, 2S(g) 2s(1)2p(6) HR=NIST H=481.89 ROOT=1,2,S(G)

[ 1 ]

[ 9 ]

[ "F" ]

[ 0, 0, 0 ]

[]

2,016.22776

null

NIST

kJ/mol

null

79.03576

kJ/mol

MOPAC_2302/PM7_reference

Fluorine, atom

2,302

0

2

[F]

3.1.0

[F-]

2024.03.5

[F]

20240905

[ "SCFCRT=1.D-3", "OPEN(5,3)", "PM7" ]

Fluorine, atom H=18.89 HR=CRC S=37.95 CP=5.42

[ 1 ]

[ 9 ]

[ "F" ]

[ 0, 0, 0 ]

[]

79.03576

null

CRC

kJ/mol

null

158.7828

J/mol/K

22.67728

J/mol/K

null

79.03576

kJ/mol

MOPAC_2303/PM7_reference

Fluorine, cation

2,303

1

[F+]

3.1.0

[F-]

2024.03.5

[F]

20240905

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

Fluorine, cation H=419.6 HR=MOORE WT=0.2

[ 1 ]

[ 9 ]

[ "F" ]

[ 0, 0, 0 ]

[]

1,755.6064

null

MOORE

kJ/mol

null

987.712696

kJ/mol

MOPAC_2304/PM7_reference

Fluorine

2,304

0

1

FF

3.1.0

FF

2024.03.5

FF

20240905

[ "PM7" ]

Fluorine H=0.0 HR=ELEMENT S=48.47 CP=7.45

[ 1, 2 ]

[ 9, 9 ]

[ "F", "F" ]

[ 0, 0, 0, 1.4148999452590942, 0, 0 ]

[ 1, 2, 1 ]

0

null

ELEMENT

kJ/mol

null

202.79848

J/mol/K

31.1708

J/mol/K

null

-66.37916

kJ/mol

MOPAC_2305/PM7_reference

Fluoroacetylene

2,305

0

1

FC#C

3.1.0

C#CF

2024.03.5

C#CF

20240905

[ "PM7" ]

Fluoroacetylene DR=TS1963 H=30.0 HR=JANAF86 D=0.7 I=11.3 IR=LLNBS82 S=55.38 CP=12.52

[ 1, 2, 3, 4 ]

[ 1, 6, 6, 9 ]

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

[ 0, 0, 0, 1.0292999744415283, 0, 0, 2.235300064086914, 0, 0, 3.5125999450683594, 0, 0 ]

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

125.52

null

JANAF86

kJ/mol

11.3

null

LLNBS82

eV

231.70992

J/mol/K

52.38368

J/mol/K

0.7

TS1963

D

98.403496

kJ/mol

MOPAC_2306/PM7_reference

Fluorobenzene

2,306

0

1

Fc1ccccc1

3.1.0

Fc1ccccc1

2024.03.5

C1=CC=C(C=C1)F

20240905

[ "PM7" ]

Fluorobenzene I=9.19 IR=LLNBS82 D=1.66 H=-27.76 HR=C&P1970 DR=MCC1963

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

[ 6, 6, 6, 6, 6, 6, 1, 1, 9, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3945000171661377, 0, 0, 2.156599998474121, 0, 1.1668000221252441, 1.478700041770935, 0, 2.384500026702881, 0.08449999988079071, 0, 2.4179000854492188, -0.6504999995231628, 0, 1.2319999933242798, -0.5633999705314636, 0, -0.930400013923645, -0.4336000084877014, 0, 3.3747000694274902, 2.0236001014709473, 0, -1.1663999557495117, -1.7395999431610107, 0, 1.267199993133545, 3.2435998916625977, 0, 1.1335999965667725, 2.0443999767303467, 0, 3.3157999515533447 ]

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

-116.14784

null

C&P1970

kJ/mol

9.19

null

LLNBS82

eV

null

1.66

MCC1963

D

-102.90548

kJ/mol

MOPAC_2307/PM7_reference

Fluoroboric acid anion

2,307

-1

1

F[B-](F)(F)F

3.1.0

null

2024.03.5

B(F)(F)(F)F

20240905

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

Fluoroboric acid anion H=-405.8 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 5, 9, 9, 9, 9 ]

[ "B", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.3769999742507935, 0, 0, -0.459199994802475, 0, -1.2980999946594238, -0.4586000144481659, -1.1246999502182007, 0.6486999988555908, -0.459199994802475, 1.123900055885315, 0.6496000289916992 ]

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

-1,697.8672

null

PW91D

kJ/mol

null

-1,760.915896

kJ/mol

MOPAC_2308/PM7_reference

Fluorochloromethane

2,308

0

1

FCCl

3.1.0

FCCl

2024.03.5

C(F)Cl

20240905

[ "SYMMETRY", "PM7" ]

Fluorochloromethane H=-62.6 HR=JANAF86 I=11.74 IR=LLNBS82

[ 1, 2, 3, 4, 5 ]

[ 1, 6, 1, 17, 9 ]

[ "H", "C", "H", "Cl", "F" ]

[ 0, 0, 0, 1.1105999946594238, 0, 0, 1.5440000295639038, 0, 1.0226000547409058, 1.6541999578475952, 1.4869999885559082, -0.8151000142097473, 1.593999981880188, -1.0184999704360962, -0.7315999865531921 ]

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

-261.9184

null

JANAF86

kJ/mol

11.74

null

LLNBS82

eV

null

-242.688736

kJ/mol

MOPAC_2309/PM7_reference

Fluorocyclohexane

2,309

0

1

FC1CCCCC1

3.1.0

FC1CCCCC1

2024.03.5

C1CCC(CC1)F

20240905

[ "PM7" ]

Fluorocyclohexane H=-80.45 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 9, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5384999513626099, 0, 0, 2.100100040435791, 0, 1.4323999881744385, 1.5778000354766846, 1.2300000190734863, 2.182499885559082, 0.04360000044107437, 1.2525999546051025, 2.188499927520752, -0.5059000253677368, 1.2335000038146973, 0.7555000185966492, -0.3885999917984009, -0.007000000216066837, -1.035099983215332, -0.38749998807907104, -0.9229000210762024, 0.47279998660087585, 1.9305000305175781, 0.8799999952316284, -0.5756999850273132, 1.968400001525879, -1.1270999908447266, -0.6295999884605408, 3.205699920654297, -0.0038999998942017555, 1.416700005531311, 1.8042999505996704, -0.925000011920929, 1.9642000198364258, 1.9616999626159668, 1.230299949645996, 3.2195000648498535, 1.968400001525879, 2.1542000770568848, 1.7161999940872192, -0.32030001282691956, 2.149399995803833, 2.7219998836517334, -0.3449000120162964, 0.38339999318122864, 2.751699924468994, -1.6116000413894653, 1.2372000217437744, 0.7738000154495239, -0.2087000012397766, 2.1566998958587646, 0.22370000183582306 ]

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

-336.6028

null

NIST

kJ/mol

null

-311.113872

kJ/mol

MOPAC_2310/PM7_reference

Fluorodichloromethane

2,310

0

1

FC(Cl)Cl

3.1.0

FC(Cl)Cl

2024.03.5

C(F)(Cl)Cl

20240905

[ "PM7" ]

Fluorodichloromethane HR=JANAF H=-67.7 I=12.0 IR=LLNBS82

[ 1, 2, 3, 4, 5 ]

[ 1, 6, 9, 17, 17 ]

[ "H", "C", "F", "Cl", "Cl" ]

[ 0, 0, 0, 1.1169999837875366, 0, 0, 1.6404999494552612, 0, 1.2276999950408936, 1.7266000509262085, 1.4433000087738037, -0.8119999766349792, 1.7273000478744507, -1.4426000118255615, -0.8126000165939331 ]

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

-283.2568

null

JANAF

kJ/mol

12

null

LLNBS82

eV

null

-273.190096

kJ/mol

MOPAC_2311/PM7_reference

Fluorodihydroxyborane

2,311

0

1

OB(F)O

3.1.0

OB(O)F

2024.03.5

B(O)(O)F

20240905

[ "PM7" ]

Fluorodihydroxyborane H=-249.5 HR=HLKS1979

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

[ 8, 5, 8, 9, 1, 1 ]

[ "O", "B", "O", "F", "H", "H" ]

[ 0, 0, 0, 1.3924000263214111, 0, 0, 2.196199893951416, 0, 1.1368999481201172, 1.9947999715805054, 0, -1.162600040435791, -0.4821999967098236, 0.00019999999494757503, 0.8180000185966492, 1.805299997329712, -0.00009999999747378752, 2.002500057220459 ]

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

-1,043.908

null

HLKS1979

kJ/mol

null

-1,006.946544

kJ/mol

MOPAC_2312/PM7_reference

Fluorodinitromethane

2,312

0

1

FC(N(=O)=O)N(=O)=O

3.1.0

O=[N+2](=O)C(F)[N+2](=O)=O

2024.03.5

C(N(=O)=O)(N(=O)=O)F

20240905

[ "PM7" ]

Fluorodinitromethane H=-56.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.3370000123977661, 0, 0, 1.7640000581741333, 0, 1.4688999652862549, 1.7941999435424805, 1.288100004196167, -0.6793000102043152, 0.9442999958992004, 1.9364999532699585, -1.239300012588501, 2.982599973678589, 1.5191999673843384, -0.6215999722480774, 2.5272998809814453, -0.883400022983551, 1.7884000539779663, 1.2829999923706055, 0.8547999858856201, 2.172300100326538, 1.7694000005722046, -0.8974999785423279, -0.5397999882698059 ]

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

-234.7224

null

NIST

kJ/mol

null

-191.765272

kJ/mol

MOPAC_2313/PM7_reference

Fluorodinitrophenylmethane

2,313

0

1

FC(c1ccccc1)(N(=O)=O)N(=O)=O

3.1.0

O=[N+2](=O)C(F)(c1ccccc1)[N+2](=O)=O

2024.03.5

C1=CC=C(C=C1)C(N(=O)=O)(N(=O)=O)F

20240905

[ "PM7" ]

Fluorodinitrophenylmethane H=-16.9 HR=NIST

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

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

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

[ -0.006399999838322401, 0.01119999960064888, 0.004800000227987766, 1.3883999586105347, -0.05050000175833702, 0.09099999815225601, 2.137700080871582, 1.1224000453948975, 0.08569999784231186, 1.4991999864578247, 2.358099937438965, -0.005900000222027302, 0.10930000245571136, 2.4189999103546143, -0.093299999833107, -0.6474000215530396, 1.2490999698638916, -0.08860000222921371, -0.7976999878883362, -1.2589999437332153, 0.016200000420212746, -0.4075999855995178, -2.1819000244140625, -1.1576999425888062, -2.1143999099731445, -1.0686999559402466, -0.10350000113248825, -0.6126999855041504, -2.0436999797821045, 1.333899974822998, -1.6269999742507935, -2.337599992752075, 1.9221999645233154, 0.5235999822616577, -2.2855000495910645, 1.6698999404907227, 0.7113999724388123, -2.642400026321411, -1.1376999616622925, -1.2525999546051025, -2.3499999046325684, -2.004499912261963, 1.9005999565124512, -1.0174000263214111, 0.1656000018119812, 3.224600076675415, 1.0721999406814575, 0.1543000042438507, 2.0862998962402344, 3.2769999504089355, -0.00930000003427267, -0.3901999890804291, 3.384700059890747, -0.1655000001192093, -1.7335000038146973, 1.3306000232696533, -0.15809999406337738 ]

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

-70.7096

null

NIST

kJ/mol

null

-91.470608

kJ/mol

MOPAC_2314/PM7_reference

Fluoroethane

2,314

0

1

CCF

3.1.0

CCF

2024.03.5

CCF

20240905

[ "PM7" ]

Fluoroethane I=12.43 IR=LLNBS82 D=1.96 H=-62.9 DR=MCC1963 HR=C&P1970 S=63.21 CP=14.00

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

[ 6, 6, 9, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5255000591278076, 0, 0, 1.9682999849319458, 0, 1.2874000072479248, 1.934399962425232, -0.9041000008583069, -0.5091999769210815, 1.9342000484466553, 0.9042999744415283, -0.5090000033378601, -0.40869998931884766, 0.8828999996185303, 0.5088000297546387, -0.3926999866962433, -0.0010999999940395355, -1.0231000185012817, -0.4088999927043915, -0.8816999793052673, 0.5109000205993652 ]

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

-263.1736

null

C&P1970

kJ/mol

12.43

null

LLNBS82

eV

264.47064

J/mol/K

58.576

J/mol/K

1.96

MCC1963

D

-247.94384

kJ/mol

MOPAC_2315/PM7_reference

Fluoroethylene

2,315

0

1

FC=C

3.1.0

C=CF

2024.03.5

C=CF

20240905

[ "PM7" ]

Fluoroethylene I=10.58 IR=LLNBS82 D=1.43 H=-32.5 DR=MCC1963 HR=LT1970

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

[ 6, 6, 1, 1, 1, 9 ]

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

[ 0, 0, 0, 1.3305000066757202, 0, 0, 2.0011000633239746, 0, 0.8610000014305115, -0.5877000093460083, 0, 0.9046000242233276, -0.6114000082015991, 0, -0.8906999826431274, 1.9845999479293823, 0, -1.158400058746338 ]

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

-135.98

null

LT1970

kJ/mol

10.58

null

LLNBS82

eV

null

1.43

MCC1963

D

-135.005128

kJ/mol

MOPAC_2316/PM7_reference

Fluorogermane

2,316

0

1

F[GeH3]

3.1.0

F[GeH3]

2024.03.5

F[GeH3]

20240905

[ "PM7" ]

Fluorogermane D=2.3 DR=KMW1972 S=60.42 CP=11.33

[ 1, 2, 3, 4, 5 ]

[ 9, 32, 1, 1, 1 ]

[ "F", "Ge", "H", "H", "H" ]

[ 0, 0, 0, 1.5123000144958496, 0, 0, 2.0172998905181885, 0, 1.4473999738693237, 2.031399965286255, -1.2477999925613403, -0.7182000279426575, 2.030900001525879, 1.2483999729156494, -0.7174999713897705 ]

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

null

252.79728

J/mol/K

47.40472

J/mol/K

2.3

KMW1972

D

-159.544288

kJ/mol

MOPAC_2317/PM7_reference

Fluoromethane

2,317

0

1

CF

3.1.0

CF

2024.03.5

CF

20240905

[ "SYMMETRY", "PM7" ]

Fluoromethane I=13.31 D=1.86 H=-56.8 DR=WMK1971 IR=BMDS1974 HR=RCWZ1974 S=53.27 CP=8.96

[ 1, 2, 3, 4, 5 ]

[ 9, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3601000308990479, 0, 0, 1.7282999753952026, 0, 1.041700005531311, 1.7282999753952026, 0.9021000266075134, -0.520799994468689, 1.7282999753952026, -0.9021000266075134, -0.520799994468689 ]

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

-237.6512

null

RCWZ1974

kJ/mol

13.31

null

BMDS1974

eV

222.88168

J/mol/K

37.48864

J/mol/K

1.86

WMK1971

D

-206.589184

kJ/mol

MOPAC_2318/PM7_reference

Fluoromethyl, cation

2,318

1

[CH]F

3.1.0

[CH2-]F

2024.03.5

[CH2]F

20240905

[ "CHARGE=1", "PM7" ]

Fluoromethyl, cation H=200.3 HR=BMB1974

[ 1, 2, 3, 4 ]

[ 1, 6, 1, 9 ]

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

[ 0, 0, 0, 1.1225999593734741, 0, 0, 1.7731000185012817, 0, 0.9150999784469604, 1.7056000232696533, 0, -1.128999948501587 ]

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

838.0552

null

BMB1974

kJ/mol

null

844.356304

kJ/mol

MOPAC_2319/PM7_reference

Fluoromethyl, radical

2,319

0

2

[CH2]F

3.1.0

[CH2-]F

2024.03.5

[CH2]F

20240905

[ "PM7" ]

Fluoromethyl, radical H=0 HR=REF

[ 1, 2, 3, 4 ]

[ 1, 6, 1, 9 ]

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

[ 0, 0, 0, 1.0707999467849731, 0, 0, 1.6894999742507935, 0, 0.8727999925613403, 1.6700999736785889, 0, -1.1664999723434448 ]

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

0

null

REF

kJ/mol

null

-71.362304

kJ/mol

MOPAC_2320/PM7_reference

Fluoromethylidyne

2,320

0

2

[C]F

3.1.0

[C-3]F

2024.03.5

[C]F

20240905

[ "PM7" ]

Fluoromethylidyne HR=JANAF86 H=61

[ 1, 2 ]

[ 6, 9 ]

[ "C", "F" ]

[ 0, 0, 0, 1.2666000127792358, 0, 0 ]

[ 1, 2, 1 ]

255.224

null

JANAF86

kJ/mol

null

186.593848

kJ/mol

MOPAC_2321/PM7_reference

Fluorosilane

2,321

0

1

F[SiH3]

3.1.0

F[SiH3]

2024.03.5

F[SiH3]

20240905

[ "ITRY=900", "PM7" ]

Fluorosilane H=-84.5 HR=S1984

[ 1, 2, 3, 4, 5 ]

[ 9, 14, 1, 1, 1 ]

[ "F", "Si", "H", "H", "H" ]

[ 0, 0, 0, 1.5735000371932983, 0, 0, 2.0648999214172363, 0, 1.3737000226974487, 2.064500093460083, 1.1898000240325928, -0.6866999864578247, 2.0648000240325928, -1.1894999742507935, -0.6872000098228455 ]

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

-353.548

null

S1984

kJ/mol

null

-386.530472

kJ/mol

MOPAC_2322/PM7_reference

Fluorosulfonic acid (HOSO2F)

2,322

0

1

[O]S(F)(O)[O]

3.1.0

[O-][S+2]([O-])(O)F

2024.03.5

OS([O])([O])F

20240905

[ "PM7" ]

Fluorosulfonic acid (HOSO2F) H=-180.0 HR=WHSMC03

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

[ 16, 8, 8, 9, 8, 1 ]

[ "S", "O", "O", "F", "O", "H" ]

[ 0, 0, 0, 1.635200023651123, 0, 0, -0.41100001335144043, 0, -1.3661999702453613, -0.19169999659061432, -1.4235999584197998, 0.5371999740600586, -0.4952000081539154, 0.9003999829292297, 0.9807999730110168, 2.0803000926971436, -0.11779999732971191, -0.8568999767303467 ]

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

-753.12

null

WHSMC03

kJ/mol

null

-758.05712

kJ/mol

MOPAC_2323/PM7_reference

Fluorotrichloromethane

2,323

0

1

FC(Cl)(Cl)Cl

3.1.0

FC(Cl)(Cl)Cl

2024.03.5

C(F)(Cl)(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Fluorotrichloromethane H=-69 HR=JANAF86 I=11.9 IR=LLNBS82

[ 1, 2, 3, 4, 5 ]

[ 9, 6, 17, 17, 17 ]

[ "F", "C", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 1.3276000022888184, 0, 0, 1.8723000288009644, 0, 1.6683000326156616, 1.8723000288009644, -1.4448000192642212, -0.8342000246047974, 1.8723000288009644, 1.4448000192642212, -0.8342000246047974 ]

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

-288.696

null

JANAF86

kJ/mol

11.9

null

LLNBS82

eV

null

-296.62468

kJ/mol

MOPAC_2324/PM7_reference

Formaldehyde

2,324

0

1

C=O

3.1.0

C=O

2024.03.5

C=O

20240905

[ "SYMMETRY", "PM7" ]

Formaldehyde DR=NLM1967 D=2.33 I=10.1 IR=LLNBS82 HR=C&P1970 H=-25.95 CP=8.46 S=52.29

[ 1, 2, 3, 4 ]

[ 8, 6, 1, 1 ]

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

[ 0, 0, 0, 1.2060999870300293, 0, 0, 1.7726000547409058, 0, 0.9326000213623047, 1.7726000547409058, 0, -0.9326000213623047 ]

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

-108.5748

null

C&P1970

kJ/mol

10.1

null

LLNBS82

eV

218.78136

J/mol/K

35.39664

J/mol/K

2.33

NLM1967

D

-106.867728

kJ/mol

MOPAC_2325/PM7_reference

Formamide

2,325

0

1

NC=O

3.1.0

NC=O

2024.03.5

C(=O)N

20240905

[ "PM7" ]

Formamide HR=NIST H=-44.5

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

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

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

[ 0, 0, 0, 1.3841999769210815, 0, 0, 1.9292000532150269, 0, 0.829800009727478, -0.4862000048160553, -0.00009999999747378752, 0.9840999841690063, -0.6037999987602234, 0, -1.0508999824523926, 1.8865000009536743, 0, -0.8651000261306763 ]

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

-186.188

null

NIST

kJ/mol

null

-184.497664

kJ/mol

MOPAC_2326/PM7_reference

Formate, anion

2,326

-1

1

[O-]=C[O]

3.1.0

O=C[O-]

2024.03.5

C(=O)[O]

20240905

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

Formate, anion H=-106.6 HR=BM1979

[ 1, 2, 3, 4 ]

[ 8, 6, 8, 1 ]

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

[ 0, 0, 0, 1.243899941444397, 0, 0, 2.0064001083374023, 0, 0.9830999970436096, 1.7343000173568726, 0, -0.9937000274658203 ]

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

-446.0144

null

BM1979

kJ/mol

null

-472.210424

kJ/mol

MOPAC_2327/PM7_reference

Formic acid, dimer H=-13.9+"FORMIC ACID"+"FORMIC ACID"

2,327

0

1

OC=O.OC=O

3.1.0

O=CO.O=CO

2024.03.5

C(=O)O.C(=O)O

20240905

[ "PM7" ]

Formic acid, dimer H=-13.9+"FORMIC ACID"+"FORMIC ACID" H=194.9 HR=RCJ02 HWT=10

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

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

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

[ 0, 0, 0, 1.2157000303268433, 0, 0, -0.1808999925851822, 0, -1.9908000230789185, 0.7652000188827515, -0.004100000020116568, -3.341200113296509, 2.159600019454956, -0.002400000113993883, -1.3523000478744507, -0.714900016784668, -0.00009999999747378752, -1.1132999658584595, -0.6427000164985657, 0.00019999999494757503, 0.8808000087738037, 1.9809000492095947, -0.004100000020116568, -3.3420000076293945, 2.6953999996185303, -0.0038999998942017555, -2.2283999919891357, 2.6224000453948975, -0.004699999932199717, -4.223700046539307 ]

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

815.4616

null

RCJ02

kJ/mol

null

-821.218784

kJ/mol

MOPAC_2328/PM7_reference

Formic acid

2,328

0

1

OC=O

3.1.0

O=CO

2024.03.5

C(=O)O

20240905

[ "PM7" ]

Formic acid DR=NLM1967 D=1.41 I=11.51 IR=LLNBS82 H=-90.5 HR=C&P1970

[ 1, 2, 3, 4, 5 ]

[ 8, 6, 8, 1, 1 ]

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

[ 0, 0, 0, 1.2000000476837158, 0, 0, 1.907099962234497, 0, 1.15339994430542, 1.360200047492981, 0, 1.976199984550476, 1.8982000350952148, 0, -0.8338000178337097 ]

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

-378.652

null

C&P1970

kJ/mol

11.51

null

LLNBS82

eV

null

1.41

NLM1967

D

-374.65628

kJ/mol

MOPAC_2329/PM7_reference

FPO

2,329

0

1

[O][P]F

3.1.0

[O-][P-]F

2024.03.5

[O][P]F

20240905

[ "PM7" ]

FPO H=-111.7 HR=WHSMC03

[ 1, 2, 3 ]

[ 15, 8, 9 ]

[ "P", "O", "F" ]

[ 0, 0, 0, 1.4803999662399292, 0, 0, -0.4004000127315521, 0, -1.513800024986267 ]

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

-467.3528

null

WHSMC03

kJ/mol

null

-469.294176

kJ/mol

MOPAC_2330/PM7_reference

FSSF

2,330

0

1

FSSF

3.1.0

FSSF

2024.03.5

FSSF

20240905

[ "SYMMETRY", "PM7" ]

FSSF H=-68.4 HR=WSHC2003 I=10.68 IR=LLNBS82

[ 1, 2, 3, 4 ]

[ 9, 16, 16, 9 ]

[ "F", "S", "S", "F" ]

[ 0, 0, 0, 1.5556999444961548, 0, 0, 2.5139999389648438, 0, 1.5478999614715576, 2.966900110244751, -1.3224999904632568, 2.230600118637085 ]

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

-286.1856

null

WSHC2003

kJ/mol

10.68

null

LLNBS82

eV

null

-295.436424

kJ/mol

MOPAC_2331/PM7_reference

Fulvene

2,331

0

1

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

3.1.0

[CH2-]c1ccc[cH-]1

2024.03.5

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

20240905

[ "SYMMETRY", "PM7" ]

Fulvene D=0.42 H=47.5 HR=C&P1970 DR=BBBDK72

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

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

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

[ 0, 0, 0, 1.4766000509262085, 0, 0, 1.916700005531311, 1.281499981880188, 0, -0.4401000142097473, 1.281499981880188, 0, 0.7383000254631042, 2.182300090789795, 0, 0.7383000254631042, 3.514899969100952, 0, 1.6410000324249268, 4.108799934387207, 0, -0.16449999809265137, 4.108799934387207, 0, 2.0550999641418457, -0.9021000266075134, 0, -0.578499972820282, -0.9021000266075134, 0, 2.922499895095825, 1.6461000442504883, 0, -1.4459999799728394, 1.6461000442504883, 0 ]

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

198.74

null

C&P1970

kJ/mol

null

0.42

BBBDK72

D

230.358488

kJ/mol

MOPAC_2332/PM7_reference

Fumaronitrile

2,332

0

1

N#CC=CC#N

3.1.0

N#CC=CC#N

2024.03.5

C(=CC#N)C#N

20240905

[ "PM7" ]

Fumaronitrile H=81.3 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.3421000242233276, 0, 0, 1.9392000436782837, 0, 0.9241999983787537, -0.7480999827384949, 0, 1.207200050354004, -1.3710999488830566, 0.00009999999747378752, 2.1823999881744385, -0.5961999893188477, 0, -0.9248999953269958, 2.087399959564209, 0, -1.2089999914169312, 2.7054998874664307, -0.00009999999747378752, -2.187299966812134 ]

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

340.1592

null

C&P1970

kJ/mol

null

324.582168

kJ/mol

MOPAC_2333/PM7_reference

Furan

2,333

0

1

c1ccco1

3.1.0

c1ccoc1

2024.03.5

C1=COC=C1

20240905

[ "PM7" ]

Furan I=8.88 IR=LLNBS82 HR=C&P1970 D=0.66 H=-8.3 DR=NLM1967 S=63.86 CP=15.63

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

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

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

[ 0, 0, 0, 1.3808000087738037, 0, 0, -0.3903999924659729, 0, -1.3244999647140503, 1.8589999675750732, 0, -1.280900001525879, 0.703000009059906, 0, -2.1452999114990234, 1.8016999959945679, 0, 0.9775000214576721, -1.4470000267028809, 0, -1.4519000053405762, 2.8749001026153564, 0, -1.6129000186920166, 0.7343000173568726, 0, -3.21370005607605 ]

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

-34.7272

null

C&P1970

kJ/mol

8.88

null

LLNBS82

eV

267.19024

J/mol/K

65.39592

J/mol/K

0.66

NLM1967

D

-23.66052

kJ/mol

MOPAC_2334/PM7_reference

Ga(CH3O)2(CH3S)

2,334

0

1

CO[Ga](SC)OC

3.1.0

CO[Ga](OC)SC

2024.03.5

CO[Ga](OC)SC

20240905

[ "PM7" ]

Ga(CH3O)2(CH3S) H=-115.2 HR=PW91D

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

[ 31, 8, 8, 16, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.8157000541687012, 0, 0, -0.9178000092506409, 0, -1.5645999908447266, -1.0444999933242798, 0.0026000000070780516, 1.9881000518798828, 2.6008999347686768, -0.004100000020116568, -1.1447999477386475, -0.30160000920295715, -0.00430000014603138, -2.810699939727783, 0.33899998664855957, -0.0010000000474974513, 3.1735999584198, 2.432300090789795, -0.9118000268936157, -1.736299991607666, 2.4289000034332275, 0.8974999785423279, -1.7447999715805054, 3.6345999240875244, -0.00009999999747378752, -0.7626000046730042, 0.2948000133037567, -0.9126999974250793, -2.955899953842163, 0.3061000108718872, 0.8966000080108643, -2.9565999507904053, -1.1437000036239624, 0.0007999999797903001, -3.522200107574463, 0.9689000248908997, -0.894599974155426, 3.088900089263916, 0.9884999990463257, 0.8769000172615051, 3.0725998878479004, -0.09030000120401382, 0.013500000350177288, 4.184700012207031 ]

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

-481.9968

null

PW91D

kJ/mol

null

-436.968592

kJ/mol

MOPAC_2335/PM7_reference

Ga(III)(C6)(+) (CUTTUG)

2,335

1

Cc1c(C)c(C)c(c(c1C)C)C.[Ga+]

3.1.0

Cc1c(C)c(C)c(C)c(C)c1C.[GaH3]

2024.03.5

CC1=C(C)C(=C(C)C(=C1C)C)C.[Ga]

20240905

[ "CHARGE=1", "PM7" ]

Ga(III)(C6)(+) (CUTTUG) H=126.5 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 ]

[ 31, 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 ]

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

[ 0, 0, 0, 3.1575000286102295, 0, 0, 2.9137001037597656, 0, 1.3789000511169434, 3.7249999046325684, 1.1988999843597412, -0.682699978351593, 3.2047998905181885, 1.2001999616622925, 2.21589994430542, 2.4953999519348145, -2.335700035095215, -0.11940000206232071, 2.461199998855591, -1.1715999841690063, 2.0139999389648438, 2.9453001022338867, -1.1712000370025635, -0.7519999742507935, 2.2507998943328857, -2.335700035095215, 1.266700029373169, 2.3297998905181885, -3.6129000186920166, -0.8719000220298767, 2.279400110244751, -1.1589000225067139, 3.4944000244140625, 3.2832999229431152, -1.166100025177002, -2.204900026321411, 1.8366999626159668, -3.611999988555908, 1.9176000356674194, 3.260699987411499, 1.4105000495910645, -1.6548000574111938, 4.803800106048584, 1.0408999919891357, -0.8792999982833862, 3.6610000133514404, 2.125, -0.0940999984741211, 2.408799886703491, 1.4253000020980835, 2.9386000633239746, 3.3785998821258545, 2.1201999187469482, 1.6404999494552612, 4.127799987792969, 1.0348999500274658, 2.8050999641418457, 2.3910000324249268, -3.5037999153137207, -1.9638999700546265, 3.128999948501587, -4.325900077819824, -0.5932999849319458, 1.3733999729156494, -4.111499786376953, -0.6607000231742859, 1.7338999509811401, -2.030400037765503, 3.8854000568389893, 3.264699935913086, -1.1646000146865845, 3.9983999729156494, 1.7446000576019287, -0.2703999876976013, 3.8559000492095947, 2.849600076675415, -2.0060999393463135, -2.7671000957489014, 4.379799842834473, -1.2446999549865723, -2.336199998855591, 2.971100091934204, -0.25029999017715454, -2.723599910736084, 1.0329999923706055, -4.128499984741211, 1.3741999864578247, 2.692500114440918, -4.31220006942749, 1.962399959564209, 1.486299991607666, -3.49429988861084, 2.953200101852417 ]

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

529.276

null

PW91D

kJ/mol

null

599.822424

kJ/mol

MOPAC_2336/PM7_reference

Ga(III)(EDTA) (EDTAGA01)

2,336

0

1

OC(=O)CN1CCN2CC(=O)O[Ga](OC(=O)C1)OC(=O)C2.O

3.1.0

O.O=C(O)CN1CCN2CC(=O)O[Ga](OC(=O)C1)OC(=O)C2

2024.03.5

C1CN2CC(=O)O[Ga](OC(=O)CN1CC(=O)O)OC(=O)C2.O

20240905

[ "PM7" ]

Ga(III)(EDTA) (EDTAGA01) H=-430 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 ]

[ 31, 8, 8, 7, 8, 8, 8, 8, 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8 ]

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

[ 0, 0, 0, 1.9213000535964966, 0, 0, 0.4235000014305115, 0, -2.022599935531616, 0.3425999879837036, 0.7537999749183655, 1.9283000230789185, -1.0460000038146973, 3.736999988555908, 0.5497000217437744, -0.17990000545978546, -1.8472000360488892, -0.43220001459121704, -1.3973000049591064, -3.689300060272217, -0.35040000081062317, -5.260200023651123, 0.34630000591278076, -0.717199981212616, -4.792099952697754, -0.22990000247955322, 1.3894000053405762, -1.9793000221252441, -0.3546000123023987, 0.7746000289916992, 2.570199966430664, 0.12559999525547028, 1.11489999294281, 1.6739000082015991, 0.26080000400543213, 2.378499984741211, -0.5144000053405762, 2.6538000106811523, 0.578000009059906, 0.35440000891685486, 2.242000102996826, 1.7896000146865845, -0.756600022315979, 0.3073999881744385, 2.84060001373291, -2.1029000282287598, 0.36899998784065247, 2.0838000774383545, -1.1957999467849731, -2.5471999645233154, -0.02370000071823597, -2.1375999450683594, -1.8260999917984009, 0.9620000123977661, -4.406400203704834, 0.053599998354911804, 0.2847999930381775, -2.9844000339508057, 0.1509000062942505, -0.2045000046491623, -6.217599868774414, 0.3176000118255615, -0.4505999982357025, 0.7656999826431274, -0.9218000173568726, -2.18969988822937, 1.240399956703186, 0.5559999942779541, -2.1105000972747803, 1.6050000190734863, -0.742900013923645, 2.8492000102996826, 2.161799907684326, 0.9243999719619751, 3.1187000274658203, 1.3870999813079834, 2.617500066757202, 1.594599962234497, 0.002099999925121665, 2.764699935913086, 2.7005999088287354, -0.8141999840736389, 0.9301000237464905, 3.7599000930786133, -0.5547999739646912, -0.7333999872207642, 3.1830999851226807, -2.390700101852417, 1.4306000471115112, 1.8960000276565552, -2.9170000553131104, -0.054099999368190765, 2.717900037765503, -3.180999994277954, -2.17930006980896, 0.8187000155448914, -1.8645999431610107, -2.143699884414673, 1.9909000396728516, -2.7546000480651855, 1.2271000146865845, -0.4715000092983246, -2.8703999519348145, -0.399399995803833, -1.176900029182434, 3.770699977874756, 0.14350000023841858, 1.2120000123977661, -0.6338000297546387, 1.7705999612808228, -0.36899998784065247 ]

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

-1,799.12

null

PW91D

kJ/mol

null

-1,779.421728

kJ/mol

MOPAC_2337/PM7_reference

Ga(III)(ortho-C6H4O2)3(3-)

2,337

-3

1

[O]c1ccccc1O[Ga-3](Oc1ccccc1[O])Oc1ccccc1[O]

3.1.0

[O-]c1ccccc1O[Ga](Oc1ccccc1[O-])Oc1ccccc1[O-]

2024.03.5

C1=CC=C(C(=C1)[O])O[Ga](OC2=C(C=CC=C2)[O])OC3=CC=CC=C3[O]

20240905

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

Ga(III)(ortho-C6H4O2)3(3-) H=-160.7 HR=PW91D

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

[ 31, 8, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 8, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 8, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9981000423431396, 0, 0, 0.2667999863624573, 0, -1.979099988937378, 1.513800024986267, -0.0005000000237487257, -2.3043999671936035, 2.4863998889923096, 0.00019999999494757503, -1.1921000480651855, 1.973099946975708, -0.0024999999441206455, -3.611999988555908, 3.3696000576019287, -0.0013000000035390258, -3.859499931335449, 4.2743000984191895, 0.0017999999690800905, -2.824899911880493, 3.8436999320983887, 0.00279999990016222, -1.4737999439239502, 1.278499960899353, -0.004399999976158142, -4.430699825286865, 3.708699941635132, -0.0027000000700354576, -4.884799957275391, 5.335700035095215, 0.003100000089034438, -3.0246999263763428, 4.56279993057251, 0.004800000227987766, -0.6765999794006348, -0.04639999940991402, -1.9889999628067017, 0.18719999492168427, -1.9730000495910645, -0.243599995970726, -0.19750000536441803, -2.324399948120117, -1.4804999828338623, -0.1185000017285347, -1.2411999702453613, -2.461899995803833, 0.09700000286102295, -3.6340999603271484, -1.9221999645233154, -0.22179999947547913, -3.9107000827789307, -3.3096001148223877, -0.12150000035762787, -2.9028000831604004, -4.222700119018555, 0.07660000026226044, -1.5506999492645264, -3.8099000453948975, 0.18860000371932983, -4.432400226593018, -1.2214000225067139, -0.37709999084472656, -4.937099933624268, -3.634999990463257, -0.20479999482631683, -3.124799966812134, -5.2769999504089355, 0.1509999930858612, -0.7746999859809875, -4.535299777984619, 0.3440000116825104, -0.21209999918937683, 1.986199975013733, 0.024399999529123306, -0.024900000542402267, 0.24150000512599945, 1.983199954032898, -0.1559000015258789, 1.4771000146865845, 2.3232998847961426, -0.259799987077713, 2.45770001411438, 1.222599983215332, -0.2037000060081482, 1.9184999465942383, 3.636399984359741, -0.34929999709129333, 3.3041999340057373, 3.9003000259399414, -0.4438000023365021, 4.2164998054504395, 2.876499891281128, -0.39959999918937683, 3.8041000366210938, 1.520300030708313, -0.13040000200271606, 1.2181999683380127, 4.446800231933594, -0.38440001010894775, 3.629300117492676, 4.929500102996826, -0.5539000034332275, 5.269599914550781, 3.0887999534606934, -0.47519999742507935, 4.528900146484375, 0.7319999933242798 ]

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

-672.3688

null

PW91D

kJ/mol

null

-694.179992

kJ/mol

MOPAC_2338/PM7_reference

Ga(III)2I4S2 (DIGZAU)

2,338

0

1

CC([S]1[Ga](I)[S]([Ga]1I)C(C)C)C.[I].[I]

3.1.0

CC(C)[S+]1[Ga](I)[S+](C(C)C)[Ga]1I.I.I

2024.03.5

CC(C)[S]1[Ga]([S](C(C)C)[Ga]1I)I.[I].[I]

20240905

[ "PM7" ]

Ga(III)2I4S2 (DIGZAU) H=-139.8 HR=PW91D

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

[ 31, 31, 53, 16, 6, 6, 16, 6, 53, 53, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 53 ]

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

[ 0, 0, 0, 3.2883999347686768, 0, 0, -0.8615000247955322, 0, -2.368299961090088, 1.6441999673843384, -1.6700999736785889, 0.30709999799728394, 0.3887999951839447, -3.7365000247955322, -1.0047999620437622, 2.899399995803833, -3.733799934387207, -1.0135999917984009, 1.6442999839782715, 1.670199990272522, 0.3109000027179718, 1.6452000141143799, 2.8889999389648438, -1.124500036239624, 4.152200222015381, 0.00419999985024333, -2.367500066757202, 5.011499881744385, -0.0052999998442828655, 1.812999963760376, 2.8959999084472656, 3.739500045776367, -1.0078999996185303, 0.3882000148296356, 3.731600046157837, -1.0187000036239624, 1.6394000053405762, -2.3245999813079834, -2.0871999263763428, 0.3986000120639801, -4.549300193786621, -1.7503000497817993, -0.5400000214576721, -3.1809000968933105, -1.18340003490448, 0.2930000126361847, -4.230800151824951, -0.026000000536441803, 2.8966000080108643, -4.528299808502197, -1.7788000106811523, 3.8257999420166016, -3.170099973678589, -1.1799999475479126, 2.9941999912261963, -4.246799945831299, -0.045099999755620956, 1.6510000228881836, 2.318000078201294, -2.083899974822998, 3.830699920654297, 3.1744000911712646, -1.110200047492981, 2.9184000492095947, 4.497499942779541, -1.8087999820709229, 2.952199935913086, 4.2957000732421875, -0.06019999831914902, -0.5422000288963318, 3.161400079727173, -1.129699945449829, 0.3686000108718872, 4.490300178527832, -1.819100022315979, 0.32030001282691956, 4.286900043487549, -0.07109999656677246, 1.6426000595092773, -2.8915998935699463, -1.125599980354309, -1.7252999544143677, -0.00039999998989515007, 1.8107999563217163 ]

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

-584.9232

null

PW91D

kJ/mol

null

-598.973072

kJ/mol

MOPAC_2339/PM7_reference

Ga(III)2N2Br4 (BAWVEA)

2,339

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Ga(III)2N2Br4 (BAWVEA) H=-93.2 HR=PW91D

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

[ 31, 35, 35, 7, 31, 6, 35, 35, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 6, 6 ]

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

[ 0, 0, 0, 2.3029000759124756, 0, 0, -0.7595999836921692, 0, -2.1530001163482666, -0.21320000290870667, 2.0118000507354736, 0.3172999918460846, -1.0407999753952026, -1.4194999933242798, 1.6684000492095947, 1.1013000011444092, -3.4990999698638916, 1.4485000371932983, -3.0696001052856445, -2.3796000480651855, 1.2436000108718872, -1.0180000066757202, -0.6097000241279602, 3.8232998847961426, 0.4090000092983246, 2.8959999084472656, -0.5062000155448914, -0.9571999907493591, 2.49780011177063, 1.3436000347137451, 0.3100000023841858, 4.276299953460693, -0.3221000134944916, -1.0922000408172607, 3.8677000999450684, 1.5789999961853027, -0.4487000107765198, 4.770699977874756, 0.7361999750137329, -1.4636000394821167, -3.713599920272827, 3.5541000366210938, -0.29019999504089355, -5.825099945068359, 4.164400100708008, 1.8365000486373901, -6.445099830627441, 2.9867000579833984, 2.7195000648498535, -4.905700206756592, 1.212399959564209, 1.4789999723434448, -2.8169000148773193, 0.6703000068664551, 1.0055999755859375, 2.489799976348877, -1.340499997138977, -1.4637999534606934, 1.7735999822616577, 2.0011000633239746, 0.8256000280380249, 4.952600002288818, -1.0049999952316284, -1.6960999965667725, 4.216300010681152, 2.4177000522613525, -0.5378999710083008, 5.846399784088135, 0.9009000062942505, -0.04639999940991402, -3.158799886703491, 2.088900089263916, -0.5263000130653381, -3.996299982070923, 3.0453999042510986, 0.12690000236034393, -5.181600093841553, 3.388700008392334, 1.3071999549865723, -5.5243000984191895, 2.733299970626831, 1.7990000247955322, -4.67110013961792, 1.7484999895095825 ]

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

-389.9488

null

PW91D

kJ/mol

null

-390.655896

kJ/mol

MOPAC_2340/PM7_reference

Ga(III)2N2O2C4 (BARNEO)

2,340

0

1

C[Ga](ON=C(C)C)C.C[Ga](ON=C(C)C)C

3.1.0

CC(C)=NO[Ga](C)C.CC(C)=NO[Ga](C)C

2024.03.5

CC(=NO[Ga](C)C)C.CC(=NO[Ga](C)C)C

20240905

[ "PM7" ]

Ga(III)2N2O2C4 (BARNEO) H=-93.1 HR=PW91D

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

[ 31, 7, 6, 8, 6, 1, 1, 1, 1, 1, 6, 6, 1, 1, 1, 6, 1, 1, 1, 8, 31, 7, 6, 6, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1, 6 ]

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

[ 0, 0, 0, 2.0097999572753906, 0, 0, -0.5195000171661377, 0, -1.9107999801635742, -0.37950000166893005, 1.7338000535964966, 0.8001000285148621, 2.3887999057769775, -2.193700075149536, -0.9465000033378601, 3.2165000438690186, -2.810699939727783, -1.3223999738693237, 1.7038999795913696, -2.0327000617980957, -1.7943999767303467, -1.2813999652862549, 0.7590000033378601, -2.074399948120117, -0.926800012588501, -0.967199981212616, -2.1905999183654785, 0.33480000495910645, 0.2248000055551529, -2.543299913406372, 2.874300003051758, -0.9089000225067139, -0.3549000024795532, -0.5968999862670898, -1.1683000326156616, 1.475100040435791, -1.5289000272750854, -1.6633000373840332, 1.217900037765503, -0.7580999732017517, -0.54830002784729, 2.358799934387207, 0.15649999678134918, -1.9140000343322754, 1.7106000185012817, 4.348400115966797, -0.7473999857902527, -0.1981000006198883, 4.615600109100342, 0.23520000278949738, 0.23309999704360962, 4.86899995803833, -0.8299000263214111, -1.1617000102996826, 4.7631001472473145, -1.509600043296814, 0.477400004863739, 2.5201001167297363, 1.0852999687194824, 0.5943999886512756, 2.012500047683716, 2.783099889755249, -0.2142000049352646, 0.023399999365210533, 2.7834999561309814, 0.0723000019788742, -0.89410001039505, 3.669600009918213, -0.19599999487400055, -0.5198000073432922, 4.917500019073486, -0.9304999709129333, 0.05730000138282776, 5.603300094604492, -0.2888000011444092, -1.4055999517440796, 5.469699859619141, -1.2740000486373901, 0.09300000220537186, 4.714900016784668, -1.8234000205993652, -2.323699951171875, 3.5195000171661377, 0.20059999823570251, -2.50819993019104, 2.572200059890747, 0.7407000064849854, -2.9888999462127686, 3.527600049972534, -0.67330002784729, -2.6380999088287354, 4.3308000564575195, 0.8726999759674072, 3.0415000915527344, 1.972100019454956, -2.4112000465393066, 2.547600030899048, 3.659899950027466, -2.566699981689453, 1.3388999700546265, 2.3689000606536865, -2.663100004196167, 2.8059000968933105, 4.020999908447266, 1.1028000116348267, 3.52810001373291, 4.678999900817871, 0.6291999816894531, 3.311000108718872, 3.428499937057495, 1.8675999641418457, 2.0350000858306885, 4.615200042724609, 1.5858999490737915, 1.8486000299453735, -2.803299903869629, -0.20360000431537628, 2.2565999031066895, 2.688800096511841, -2.177000045776367 ]

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

-389.5304

null

PW91D

kJ/mol

null

-421.316248

kJ/mol

MOPAC_2341/PM7_reference

Ga(III)2N4C4 (DMPZGA)

2,341

0

1

C[Ga](N1C(=C[C](N1[Ga](C)C)C)C)C.C[C]1N=NC(=C1)C

3.1.0

CC1=C[C-](C)N([Ga](C)C)N1[Ga](C)C.Cc1c[c-](C)nn1

2024.03.5

CC1=C[C](C)N=N1.CC1=C[C](C)N(N1[Ga](C)C)[Ga](C)C

20240905

[ "PM7" ]

Ga(III)2N4C4 (DMPZGA) H=-17.7 HR=PW91D

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

[ 31, 31, 6, 7, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 7, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1, 6, 6, 6, 6 ]

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

[ 0, 0, 0, 3.6816000938415527, 0, 0, 4.565100193023682, 0, 1.7726000547409058, 1.1591999530792236, 1.631600022315979, 0.07079999893903732, 4.386899948120117, 3.3138999938964844, -0.014399999752640724, -0.7662000060081482, 0.021199999377131462, -1.8250999450683594, -0.9103999733924866, -0.022700000554323196, 1.7592999935150146, 1.8423000574111938, 4.853700160980225, 0.11760000139474869, -1.2285000085830688, 2.842900037765503, 1.0185999870300293, -0.8216999769210815, 4.40310001373291, 0.28790000081062317, -1.2422000169754028, 3.0299999713897705, -0.7476999759674072, 4.909800052642822, 2.8619000911712646, -0.8740000128746033, 4.925300121307373, 3.0025999546051025, 0.896399974822998, 4.509300231933594, 4.404099941253662, -0.10379999876022339, 0.02199999988079071, -0.1712000072002411, -2.551500082015991, -1.5319000482559204, -0.7419000267982483, -1.9282000064849854, -1.2031999826431274, 0.9922999739646912, -2.0415000915527344, -0.6018000245094299, 0.8396999835968018, 2.3466999530792236, -1.988800048828125, -0.0010999999940395355, 1.6342999935150146, -0.6328999996185303, -0.9200999736785889, 2.3083999156951904, 2.5220999717712402, 1.632200002670288, 0.02070000022649765, 1.1577999591827393, -1.6334999799728394, 0.02889999933540821, 0.7218000292778015, -2.9379000663757324, 0.049800001084804535, 2.5215001106262207, -1.631100058555603, 0.03720000013709068, 4.485499858856201, -0.006099999882280827, -1.8097000122070312, 1.8438999652862549, -3.7909998893737793, 0.0731000006198883, -0.7038999795913696, -3.319000005722046, 0.04149999842047691, 2.962899923324585, -2.9337000846862793, 0.06440000236034393, 4.103499889373779, -0.7486000061035156, 2.413800001144409, 4.445899963378906, 0.9710000157356262, 2.2481000423431396, 5.623899936676025, -0.21930000185966492, 1.6740000247955322, 4.211900234222412, -0.9196000099182129, -2.3336000442504883, 5.567699909210205, 0.057999998331069946, -1.7491999864578247, 4.110199928283691, 0.8385999798774719, -2.384000062942505, 1.8461999893188477, -4.854100227355957, 0.09290000051259995, -1.256100058555603, -2.885499954223633, 0.8920000195503235, -1.211300015449524, -2.990799903869629, -0.8809999823570251, -0.826200008392334, -4.411200046539307, 0.10369999706745148, 4.390399932861328, -3.3076000213623047, 0.08060000091791153, 4.917099952697754, -2.964099884033203, -0.8255000114440918, 4.518099784851074, -4.399499893188477, 0.1316000074148178, 4.920100212097168, -2.8812999725341797, 0.9492999911308289, 0.7215999960899353, 2.934999942779541, 0.11460000276565552, 1.8417999744415283, 3.790600061416626, 0.09350000321865082, -0.7034000158309937, 3.315000057220459, 0.17110000550746918, 2.9611001014709473, 2.9361000061035156, 0.03310000151395798 ]

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

-74.0568

null

PW91D

kJ/mol

null

-67.169936

kJ/mol

MOPAC_2342/PM7_reference

Ga(III)4I4S6 (CIFMOT)

2,342

0

1

C[S]1[Ga]2S[Ga]3[S]([Ga]1S[Ga]([S]2C)[S]3C)C.[I].[I].[I].[I]

3.1.0

C[S+]1[Ga]2S[Ga]3[S+](C)[Ga]1S[Ga]([S+]2C)[S+]3C.I.I.I.I

2024.03.5

C[S]1[Ga]2S[Ga]3[S](C)[Ga]1S[Ga]([S]2C)[S]3C.[I].[I].[I].[I]

20240905

[ "PM7" ]

Ga(III)4I4S6 (CIFMOT) H=-231.0 HR=PW91D

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

[ 31, 53, 16, 53, 31, 31, 31, 16, 16, 16, 16, 16, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 53, 53 ]

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

[ 0, 0, 0, 2.5172998905181885, 0, 0, -0.6987000107765198, 0, -2.2409000396728516, -4.428400039672852, -3.2657999992370605, 2.182300090789795, -2.9342000484466553, 2.359100103378296, 0.7656999826431274, -3.0090999603271484, 0.461899995803833, -2.2876999378204346, -3.120500087738037, -1.476199984550476, 0.9884999990463257, -3.657599925994873, 2.439500093460083, -1.3823000192642212, -0.5899999737739563, 2.149899959564209, 0.7833999991416931, -3.972899913787842, 0.5498999953269958, 1.8559000492095947, -0.8777999877929688, -1.6664999723434448, 1.2628999948501587, -3.833400011062622, -1.4850000143051147, -1.2472000122070312, 0.01720000058412552, 2.2797000408172607, 2.490499973297119, -3.5587000846862793, 0.5866000056266785, 3.6243999004364014, 0.12110000103712082, 1.3845000267028809, -3.083899974822998, -5.644899845123291, -1.350100040435791, -1.2587000131607056, -0.35120001435279846, 1.489300012588501, 3.155100107192993, -0.2572999894618988, 3.253200054168701, 2.9265999794006348, 1.1195000410079956, 2.2353999614715576, 2.5025999546051025, -2.488600015640259, 0.4699000120162964, 3.832900047302246, -4.089600086212158, -0.22360000014305115, 4.152100086212158, -3.899399995803833, 1.5282000303268433, 4.083199977874756, -0.16820000112056732, 1.4033000469207764, -4.14739990234375, -0.11190000176429749, 2.371999979019165, -2.6619999408721924, 1.2152999639511108, 1.2596999406814575, -3.0594000816345215, -6.019199848175049, -1.3653000593185425, -2.2953999042510986, -6.100399971008301, -2.214099884033203, -0.7494000196456909, -6.0320000648498535, -0.43880000710487366, -0.7821999788284302, -3.445499897003174, 4.379199981689453, 2.178100109100342, -3.7079999446868896, 0.304500013589859, -4.701000213623047 ]

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

-966.504

null

PW91D

kJ/mol

null

-999.1392

kJ/mol

MOPAC_2343/PM7_reference

Ga(III)Br4(-) (AGOGAE)

2,343

-1

1

Br[Ga-](Br)Br.[Br]

3.1.0

Br.Br[Ga](Br)Br

2024.03.5

[Ga](Br)(Br)Br.[Br]

20240905

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

Ga(III)Br4(-) (AGOGAE) H=-188.5 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 31, 35, 35, 35, 35 ]

[ "Ga", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.292799949645996, 0, 0, -0.762499988079071, 0, -2.1624999046325684, -0.7689999938011169, 1.86899995803833, 1.0821000337600708, -0.7616000175476074, -1.874899983406067, 1.0781999826431274 ]

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

-788.684

null

PW91D

kJ/mol

null

-791.993544

kJ/mol

MOPAC_2344/PM7_reference

Ga(III)C2F2(-) (CUPQUZ)

2,344

-1

1

C[Ga-](F)F.[CH3]

3.1.0

C[Ga](F)F.[CH3-]

2024.03.5

[CH3].C[Ga](F)F

20240905

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

Ga(III)C2F2(-) (CUPQUZ) H=-210.7 HR=PW91D

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

[ 31, 9, 9, 6, 1, 1, 1, 6, 1, 1, 1 ]

[ "Ga", "F", "F", "C", "H", "H", "H", "C", "H", "H", "H" ]

[ 0, 0, 0, 1.804900050163269, 0, 0, -0.40119999647140503, 0, -1.7595000267028809, -0.5830000042915344, 1.7609000205993652, 0.7333999872207642, 0.29089999198913574, 2.395400047302246, 0.8219000101089478, -1.0413000583648682, 1.6160999536514282, 1.7008999586105347, -1.2889000177383423, 2.2023000717163086, 0.040800001472234726, -0.5805000066757202, -1.7624000310897827, 0.733299970626831, 0.30559998750686646, -2.343600034713745, 0.958299994468689, -1.1692999601364136, -2.267199993133545, -0.022700000554323196, -1.1668000221252441, -1.6081000566482544, 1.6274000406265259 ]

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

-881.5688

null

PW91D

kJ/mol

null

-933.860432

kJ/mol

MOPAC_2345/PM7_reference

Ga(III)Cl4(-) (AMIFIL)

2,345

-1

1

Cl[Ga-](Cl)Cl.[Cl]

3.1.0

Cl[Ga](Cl)Cl.[Cl-]

2024.03.5

[Cl].Cl[Ga](Cl)Cl

20240905

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

Ga(III)Cl4(-) (AMIFIL) H=-230.5 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 31, 17, 17, 17, 17 ]

[ "Ga", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.1458001136779785, 0, 0, -0.7150999903678894, 0, -2.023200035095215, -0.7156000137329102, 1.7524000406265259, 1.0108000040054321, -0.7160000205039978, -1.7520999908447266, 1.0108000040054321 ]

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

-964.412

null

PW91D

kJ/mol

null

-948.433304

kJ/mol

MOPAC_2346/PM7_reference

Ga(III)CNCl2 (AFAJUM)

2,346

0

1

C[Ga]([NH2]NC(C)(C)C)Cl.[Cl]

3.1.0

C[Ga](Cl)[NH2+]NC(C)(C)C.[Cl-]

2024.03.5

CC(C)(C)N[NH2][Ga](C)Cl.[Cl]

20240905

[ "PM7" ]

Ga(III)CNCl2 (AFAJUM) H=-103.5 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 ]

[ 31, 17, 17, 7, 6, 1, 7, 1, 6, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.146899938583374, 0, 0, -0.7142000198364258, 0, -2.0211000442504883, -0.11479999870061874, -2.055799961090088, 0.3939000070095062, -0.98580002784729, 0.9739999771118164, 1.3818000555038452, 0.8338000178337097, -2.394700050354004, 0.640500009059906, -0.6766999959945679, -2.9567999839782715, -0.5976999998092651, -1.2741999626159668, -2.401700019836426, -1.2351000308990479, 0.3416000008583069, -3.726300001144409, -1.394700050354004, 1.3242000341415405, -2.8461999893188477, -2.170599937438965, 2.001699924468994, -2.280400037765503, -1.5214999914169312, 0.815500020980835, -2.120699882507324, -2.819499969482422, 1.9627000093460083, -3.4535999298095703, -2.82450008392334, 1.1032999753952026, -4.668300151824951, -0.44859999418258667, 1.832800030708313, -4.145899772644043, 0.17730000615119934, 1.6634000539779663, -5.419099807739258, -1.020400047302246, 0.41350001096725464, -5.212900161743164, 0.2087000012397766, -0.5095999836921692, -4.550099849700928, -2.3803999423980713, -1.2762000560760498, -5.135200023651123, -1.8561999797821045, 0.11590000241994858, -5.253200054168701, -2.9414000511169434, -1.019700050354004, -3.9131999015808105, -3.1131999492645264, -0.37630000710487366, 1.103700041770935, 2.276700019836426, -1.9082000255584717, 0.46309998631477356, 1.6513999700546265, -1.2491999864578247, 1.9680999517440796, 1.0096999406814575, -0.704200029373169, -2.226099967956543, 1.2309000492095947 ]

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

-433.044

null

PW91D

kJ/mol

null

-439.219584

kJ/mol

MOPAC_2347/PM7_reference

Ga(III)F6(3-) (BUYFOQ01)

2,347

-3

1

F[Ga-3](F)F.[F].[F].[F]

3.1.0

F[Ga](F)F.[F-].[F-].[F-]

2024.03.5

[F].[F].[F].F[Ga](F)F

20240905

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

Ga(III)F6(3-) (BUYFOQ01) H=-258.4 HR=PW91D

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

[ 31, 9, 9, 9, 9, 9, 9 ]

[ "Ga", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.8675999641418457, 0, 0, -1.8675999641418457, 0, -0.0032999999821186066, -0.0005000000237487257, -1.7901999950408936, -0.5321999788284302, 0.00039999998989515007, 1.7893999814987183, 0.5349000096321106, -0.002400000113993883, -0.5353000164031982, 1.789199948310852, 0.0024999999441206455, 0.5364999771118164, -1.7890000343322754 ]

[ 1, 2, 1, 1, 5, 1, 1, 6, 1 ]

-1,081.1456

null

PW91D

kJ/mol

null

-1,221.753104

kJ/mol

MOPAC_2348/PM7_reference

Ga(III)N2Cl2 (ABISOT)

2,348

0

1

Cl[Ga]1[NH](CCN1C(C)(C)C)C(C)(C)C.[Cl]

3.1.0

CC(C)(C)N1CC[NH+](C(C)(C)C)[Ga]1Cl.[Cl-]

2024.03.5

CC(C)(C)[NH]1CCN(C(C)(C)C)[Ga]1Cl.[Cl]

20240905

[ "PM7" ]

Ga(III)N2Cl2 (ABISOT) H=-129.4 HR=PW91D

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

[ 31, 17, 17, 7, 1, 7, 6, 1, 1, 6, 1, 1, 6, 6, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1345999240875244, 0, 0, -0.7973999977111816, 0, -1.955899953842163, -0.2797999978065491, -1.7516000270843506, 1.0403000116348267, 0.604200005531311, -1.8955999612808228, 1.5774999856948853, -0.9523000121116638, 0.930400013923645, 1.323799967765808, -1.3623000383377075, -1.3840999603271484, 2.0236001014709473, -2.3559000492095947, -1.434999942779541, 1.523300051689148, -1.382200002670288, -2.080199956893921, 2.8824000358581543, -1.1161999702453613, 0.07349999994039536, 2.507499933242798, -2.0041000843048096, 0.41110000014305115, 3.0894999504089355, -0.24580000340938568, 0.11150000244379044, 3.1991000175476074, -0.5483999848365784, -3.046799898147583, 0.2815999984741211, -0.6969000101089478, 2.352400064468384, 1.5870000123977661, 0.5990999937057495, -3.22760009765625, -0.722000002861023, 0.5572999715805054, -4.21999979019165, -1.1875, 1.5895999670028687, -3.128200054168701, -0.260699987411499, 0.5565000176429749, -2.50570011138916, -1.5516999959945679, -0.5313000082969666, -4.214300155639648, 1.2871999740600586, 0.40059998631477356, -4.256999969482422, 1.8610999584197998, -0.6226000189781189, -5.1753997802734375, 0.7642999887466431, -1.3646999597549438, -4.16510009765625, 1.995300054550171, -1.8913999795913696, -3.015700101852417, -0.44620001316070557, -2.7446999549865723, -2.9045000076293945, 0.23090000450611115, -2.0452001094818115, -3.9463999271392822, -1.0084999799728394, -1.9591000080108643, -2.202199935913086, -1.1830999851226807, -1.8614000082015991, 2.9344000816345215, 2.424799919128418, -1.8151999711990356, 4.026599884033203, 2.44950008392334, -2.824899911880493, 2.649199962615967, 1.9860999584197998, -1.8401000499725342, 2.5808000564575195, 3.4574999809265137, -0.6590999960899353, 3.0875000953674316, 0.22779999673366547, -0.6491000056266785, 4.171599864959717, 0.3725999891757965, 0.23309999704360962, 2.8406999111175537, -0.35920000076293945, -1.5419000387191772, 2.8394999504089355, -0.37630000710487366, 0.6324999928474426, 2.606600046157837, 2.3355000019073486, 0.7728000283241272, 3.674499988555908, 2.525399923324585, 0.6600000262260437, 2.0931999683380127, 3.298799991607666, 1.4954999685287476, 2.2644999027252197, 1.753499984741211 ]

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

-541.4096

null

PW91D

kJ/mol

null

-532.535336

kJ/mol

MOPAC_2349/PM7_reference

Ga(III)O2C2 (BEZHAP)

2,349

0

1

C[Ga](Oc1cccccc1=O)C

3.1.0

C[Ga](C)Oc1cccccc1=O

2024.03.5

C[Ga](C)OC1=CC=CC=CC1=O

20240905

[ "PM7" ]

Ga(III)O2C2 (BEZHAP) H=-83.4 HR=PW91D

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

[ 31, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8 ]

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

[ 0, 0, 0, 1.9644999504089355, 0, 0, -1.4048000574111938, 0, -1.3736000061035156, -0.5774000287055969, 1.2542999982833862, 1.4214999675750732, -1.0074000358581543, -0.7645000219345093, 2.4897000789642334, -1.4378999471664429, -1.6151000261306763, 3.5085999965667725, -1.9378000497817993, -1.2829999923706055, 4.753399848937988, -2.1480000019073486, -0.0340999998152256, 5.32420015335083, -1.912600040435791, 1.2213000059127808, 4.779200077056885, -1.4132000207901, 1.568600058555603, 3.5378000736236572, -1.0058000087738037, 0.7307000160217285, 2.499500036239624, 2.3361001014709473, 0.9104999899864197, 0.4700999855995178, 2.3533999919891357, -0.05380000174045563, -1.014799952507019, 2.336400032043457, -0.8557999730110168, 0.5633999705314636, -2.353800058364868, 0.31459999084472656, -0.9398999810218811, -1.1500999927520752, 0.6822999715805054, -2.1826999187469482, -1.5291999578475952, -1.0020999908447266, -1.7825000286102295, -1.3564000129699707, -2.6868999004364014, 3.2688000202178955, -2.2111001014709473, -2.1442999839782715, 5.392899990081787, -2.5566999912261963, -0.040800001472234726, 6.343800067901611, -2.1644999980926514, 2.074700117111206, 5.437900066375732, -1.315600037574768, 2.6431000232696533, 3.3162999153137207, -0.5659999847412109, -1.274899959564209, 1.4110000133514404 ]

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

-348.9456

null

PW91D

kJ/mol

null

-302.528304

kJ/mol

MOPAC_2350/PM7_reference

Ga(III)O6 (ACACGA)

2,350

0

1

CC(=CC(=O)C)O[Ga](OC(=CC(=O)C)C)OC(=CC(=O)C)C

3.1.0

CC(=O)C=C(C)O[Ga](OC(C)=CC(C)=O)OC(C)=CC(C)=O

2024.03.5

CC(=CC(=O)C)O[Ga](OC(=CC(=O)C)C)OC(=CC(=O)C)C

20240905

[ "PM7" ]

Ga(III)O6 (ACACGA) H=-326.1 HR=PW91D

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

[ 31, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6 ]

[ "Ga", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "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, 1.9463000297546387, 0, 0, -0.12160000205039978, 0, -1.9412000179290771, 0.13169999420642853, -2.245699882507324, 2.331399917602539, 0.1185000017285347, -2.6765999794006348, 1.003000020980835, 0.10840000212192535, -0.5313000082969666, 4.1707000732421875, 0.1632000058889389, -4.145199775695801, 0.6845999956130981, 2.216099977493286, 0.007400000002235174, -2.3589000701904297, 0.8680999875068665, -0.005499999970197678, -2.72379994392395, 4.138700008392334, 0.039500001817941666, -0.7386000156402588, 0.47760000824928284, -0.021199999377131462, -4.17549991607666, -0.9952999949455261, 2.682800054550171, -0.02019999921321869, -2.321899890899658, 2.257699966430664, 0.08060000091791153, -2.706399917602539, 0.9162999987602234, 0.1378999948501587, -0.6729999780654907, 4.150199890136719, -0.07249999791383743, 0.02539999969303608, 1.9443000555038452, -0.0812000036239624, -1.9402999877929688, -0.08569999784231186, 0.11779999732971191, 0.026100000366568565, 0.094200000166893, 1.9444999694824219, 0.0763000026345253, -1.944100022315979, -0.02319999970495701, -4.6178998947143555, 0.9919000267982483, 1.1334999799728394, -4.299200057983398, -0.5401999950408936, 0.2928999960422516, -4.71560001373291, 0.9114999771118164, -0.6385999917984009, -0.7605000138282776, -0.9498000144958496, 4.694799900054932, 0.08839999884366989, 0.5612999796867371, 4.307300090789795, 1.0153000354766846, -0.9104999899864197, 4.659999847412109, -0.6980999708175659, -4.667300224304199, 1.121999979019165, 1.076799988746643, -4.606500148773193, 1.0812000036239624, 0.14239999651908875, -4.321899890899658, -0.40230000019073486, 4.329100131988525, 0.06629999727010727, 0.3458999991416931, 4.63539981842041, -0.8518000245094299, -1.1433000564575195, 4.614699840545654, 0.9243999719619751, -1.1812000274658203, -0.6169000267982483, -0.012199999764561653, -4.297599792480469, 0.8809000253677368, 0.8529999852180481, -4.702400207519531, 0.8586000204086304, -0.92330002784729, -4.672599792480469, -0.9873999953269958, 4.651000022888184, 0.8531000018119812, 0.40860000252723694, 4.3206000328063965, -0.19030000269412994, -1.1830999851226807, 4.638000011444092, -0.9126999974250793, 0.17759999632835388, -2.9971001148223877, 3.1105000972747803, 2.95770001411438, 0.010400000028312206, -3.148900032043457, -3.0982000827789307, 3.012500047683716, 0.11599999666213989, 2.665299892425537, 0.01679999940097332, -1.0363999605178833, -4.161300182342529, 0.5509999990463257, 0.23810000717639923, 0.08900000154972076, -0.9031000137329102, 2.714200019836426 ]

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

-1,364.4024

null

PW91D

kJ/mol

null

-1,397.64428

kJ/mol

MOPAC_2351/PM7_reference

Ga(III)O6(3-) (COKFIR)

2,351

-3

1

[O]C(=O)C(=O)O[Ga-3]1OC(=O)C(=O)O1.[O]C(=O)C(=O)[O]

3.1.0

O=C([O-])C(=O)O[Ga]1OC(=O)C(=O)O1.O=C([O-])C(=O)[O-]

2024.03.5

C(=O)(C(=O)[O])[O].C(=O)(C(=O)O[Ga]1OC(=O)C(=O)O1)[O]

20240905

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

Ga(III)O6(3-) (COKFIR) H=-546.1 HR=PW91D

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

[ 31, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 8 ]

[ "Ga", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "O" ]

[ 0, 0, 0, 1.9833999872207642, 0, 0, 0.28220000863075256, 0, -1.9632999897003174, 1.8624000549316406, -0.002899999963119626, -3.511399984359741, -0.13259999454021454, 1.9766000509262085, 0.0763000026345253, -1.5865999460220337, 3.6419999599456787, 0.0142000000923872, -1.968000054359436, 0.15479999780654907, -0.19169999659061432, -3.611599922180176, 1.632699966430664, -0.2800000011920929, -0.0892999991774559, -0.1703999936580658, 1.9737000465393066, -0.21969999372959137, -1.6608999967575073, 3.602799892425537, -0.08529999852180481, -1.978600025177002, 0.10580000281333923, -0.22030000388622284, -3.655400037765503, 1.5419000387191772, 2.5304999351501465, -0.002199999988079071, -1.1612999439239502, 1.5096999406814575, -0.0024999999441206455, -2.339400053024292, -1.3236000537872314, 2.4470999240875244, -0.017100000753998756, -2.424099922180176, 1.354599952697754, -0.17790000140666962, -0.1574999988079071, -1.3743000030517578, 2.4144999980926514, -0.1574999988079071, -2.458400011062622, 1.2941999435424805, 3.740999937057495, -0.004600000102072954, -1.343500018119812 ]

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

-2,284.8824

null

PW91D

kJ/mol

null

-2,223.109824

kJ/mol

MOPAC_2352/PM7_reference

Ga(III)S6 (EDTCGA01)

2,352

0

1

CCN(C(=S)S[Ga]1S[C](S1)N(CC)CC)CC.CCN(C(=S)[S])CC

3.1.0

CCN(CC)C(=S)S[Ga]1S[C-](N(CC)CC)S1.CCN(CC)C(=S)[S-]

2024.03.5

CCN(CC)C(=S)[S].CCN(CC)C(=S)S[Ga]1S[C](N(CC)CC)S1

20240905

[ "PM7" ]

Ga(III)S6 (EDTCGA01) H=-71.2 HR=PW91D

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

[ 31, 16, 16, 16, 7, 7, 6, 6, 6, 1, 1, 6, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1, 16, 6, 16, 16, 6, 1, 1, 6, 1, 1, 1, 7, 6, 1, 1, 6, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 2.4523000717163086, 0, 0, 0.7361000180244446, 0, -2.340100049972534, -0.22509999573230743, -0.6096000075340271, 2.3633999824523926, 3.44950008392334, -0.003800000064074993, -2.5306999683380127, -0.7206000089645386, -3.2667999267578125, 2.663100004196167, 2.3815999031066895, -0.0015999999595806003, -1.7480000257492065, -0.49380001425743103, -2.2560999393463135, 1.8382999897003174, 3.3561999797821045, -0.016699999570846558, -4.0055999755859375, 4.234499931335449, 0.5232999920845032, -4.4268999099731445, 2.4598000049591064, 0.5584999918937683, -4.344799995422363, 3.3017001152038574, -1.4515999555587769, -4.530700206756592, 3.2286999225616455, -1.4646999835968018, -5.62470006942749, 2.4228999614715576, -1.9910999536514282, -4.144499778747559, 4.186600208282471, -2.030600070953369, -4.245999813079834, 4.8277997970581055, 0.004100000020116568, -1.9973000288009644, 5.490600109100342, -0.545199990272522, -2.7040998935699463, 4.8780999183654785, -0.5651000142097473, -1.0367000102996826, 5.320799827575684, 1.4372999668121338, -1.7963000535964966, 6.340700149536133, 1.4465999603271484, -1.3935999870300293, 4.688899993896484, 1.986299991607666, -1.0809999704360962, 5.323200225830078, 2.009200096130371, -2.730299949645996, -0.9243999719619751, -4.651899814605713, 2.189300060272217, -0.5270000100135803, -5.356599807739258, 2.9547998905181885, -0.3224000036716461, -4.841700077056885, 1.266800045967102, -2.406399965286255, -4.9197998046875, 1.9256000518798828, -2.5601999759674072, -5.9446001052856445, 1.5670000314712524, -2.808300018310547, -4.245999813079834, 1.1531000137329102, -3.0181000232696533, -4.782899856567383, 2.8236000537872314, -2.319200038909912, 0.614300012588501, -0.5037999749183655, -1.8955999612808228, 2.262200117111206, -0.10050000250339508, -0.21870000660419464, 2.414299964904785, 0.3725000023841858, -0.42660000920295715, -2.4121999740600586, 0.09780000150203705, -0.7699999809265137, -3.101599931716919, 4.13100004196167, -1.4765000343322754, -3.8522000312805176, 4.553199768066406, -1.1985000371932983, -2.1040000915527344, 4.396500110626221, 0.621399998664856, -3.267199993133545, 4.742499828338623, 0.5875999927520752, -3.1368000507354736, 5.8308000564575195, 1.3277000188827515, -2.5181000232696533, 4.352099895477295, 1.0499000549316406, -4.253600120544434, 4.535799980163574, -2.7453999519348145, 3.276400089263916, -0.15060000121593475, -2.358799934387207, 4.657800197601318, 0.20489999651908875, -2.9637999534606934, 5.368599891662598, -0.4027000069618225, -1.295199990272522, 4.850900173187256, -0.07940000295639038, -2.568000078201294, 4.909599781036377, 1.6983000040054321, -2.271199941635132, 5.930300235748291, 1.9677000045776367, -1.9611999988555908, 4.227099895477295, 2.3134000301361084, -3.6122000217437744, 4.772799968719482, 1.998900055885315, -4.154900074005127, 3.114799976348877, -0.5649999976158142, -4.776599884033203, 3.8673999309539795, -0.02879999950528145, -4.544899940490723, 2.1185998916625977, -0.24120000004768372, -4.295000076293945, 3.278899908065796, -2.0785000324249268, -5.3394999504089355, 3.1577999591827393, -2.3894999027252197, -3.7086000442504883, 2.522900104522705, -2.623699903488159, -3.954200029373169, 4.261300086975098, -2.422100067138672 ]

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

-297.9008

null

PW91D

kJ/mol

null

-261.516736

kJ/mol

MOPAC_2353/PM7_reference

Ga(OH)3

2,353

0

1

O[Ga](O)O

3.1.0

O[Ga](O)O

2024.03.5

O[Ga](O)O

20240905

[ "PM7" ]

Ga(OH)3 H=-157.0 HR=PW91D

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

[ 31, 8, 8, 8, 1, 1, 1 ]

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

[ 0, 0, 0, 1.8122999668121338, 0, 0, -0.9300000071525574, 0, -1.5542999505996704, -0.9739999771118164, 0.0005000000237487257, 1.5264999866485596, 2.1895999908447266, -0.014399999752640724, -0.8792999982833862, -0.41609999537467957, 0.011900000274181366, -2.35260009765625, -1.9180999994277954, 0.0015999999595806003, 1.3142000436782837 ]

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

-656.888

null

PW91D

kJ/mol

null

-605.470824

kJ/mol

MOPAC_2354/PM7_reference

Ga2S

2,354

0

1

[Ga]S[Ga]

3.1.0

[GaH2]S[GaH2]

2024.03.5

S([Ga])[Ga]

20240905

[ "PM7" ]

Ga2S H=5. HR=BKK1977

[ 1, 2, 3 ]

[ 31, 16, 31 ]

[ "Ga", "S", "Ga" ]

[ 0, 0, 0, 2.3642001152038574, 0, 0, 4.17609977722168, 0, 1.5183000564575195 ]

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

20.92

null

BKK1977

kJ/mol

null

128.80444

kJ/mol

MOPAC_2355/PM7_reference

Gallium (III) EDTA

2,355

-1

1

[O]C(=O)CN1CCN2CC(=O)O[Ga-](OC(=O)C1)OC(=O)C2

3.1.0

O=C([O-])CN1CCN2CC(=O)O[Ga](OC(=O)C1)OC(=O)C2

2024.03.5

C1CN2CC(=O)O[Ga](OC(=O)CN1CC(=O)[O])OC(=O)C2

20240905

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

Gallium (III) EDTA H=-442.9 HR=PW91D

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

[ 31, 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 ]

[ "Ga", "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, 2.148900032043457, 0, 0, 0.2922999858856201, 0, -2.1285998821258545, 0.289000004529953, -0.3831999897956848, 1.8586000204086304, 0.13729999959468842, -1.9357999563217163, -0.3296999931335449, 0.3458999991416931, 1.9357999563217163, -0.09019999951124191, -0.671500027179718, 1.0246000289916992, -2.6061999797821045, 1.7151000499725342, 0.3472999930381775, -2.419100046157837, 2.6296000480651855, -0.35010001063346863, -1.3695000410079956, -1.9479999542236328, 0.895799994468689, -1.7187000513076782, -3.011899948120117, 1.2525999546051025, -2.1786000728607178, 0.19679999351501465, -2.3808999061584473, -1.527899980545044, 0.45329999923706055, -3.52839994430542, -1.8392000198364258, 2.022200107574463, 0.04879999905824661, -3.4398000240325928, 3.6830999851226807, -0.053599998354911804, -1.5354000329971313, 1.4385000467300415, -0.8899999856948853, 2.1659998893737793, 1.752500057220459, -1.236899971961975, 3.284899950027466, 1.541200041770935, 2.3808000087738037, 0.011900000274181366, 1.8842999935150146, 3.5281999111175537, -0.20069999992847443, 1.847100019454956, 1.4529999494552612, -2.354300022125244, 2.581700086593628, -1.455899953842163, -1.507200002670288, 2.6268999576568604, 1.3459999561309814, 0.41350001096725464, -0.05530000105500221, -1.3456000089645386, -2.6577000617980957, 2.4902000427246094, -1.0230000019073486, 1.0216000080108643, -1.8015999794006348, 0.3815999925136566, -0.5410000085830688, 2.7462000846862793, 1.4098999500274658, 1.517799973487854, 3.5987000465393066, 1.625100016593933, -0.02710000053048134, 0.5105000138282776, -1.625499963760376, -3.562000036239624, -1.1341999769210815, -1.4082000255584717, -2.9219000339508057, 2.3849000930786133, -2.0543999671936035, 0.6100000143051147, 3.510999917984009, -0.9264000058174133, 1.4253000020980835, -0.27480000257492065, 2.0550999641418457, -2.449199914932251, -0.9340999722480774, 0.9264000058174133, -3.671799898147583 ]

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

-1,853.0936

null

PW91D

kJ/mol

null

-1,780.346392

kJ/mol

MOPAC_2356/PM7_reference

Gallium bromide

2,356

0

1

[Ga]Br

3.1.0

[GaH2]Br

2024.03.5

[Ga]Br

20240905

[ "GEO-OK", "PM7" ]

Gallium bromide H=-11.7 HR=WEPS1982

[ 1, 2 ]

[ 31, 35 ]

[ "Ga", "Br" ]

[ 0, 0, 0, 2.4284000396728516, 0, 0 ]

[ 1, 2, 1 ]

-48.9528

null

WEPS1982

kJ/mol

null

18.141824

kJ/mol

MOPAC_2357/PM7_reference

Gallium chloride

2,357

0

1

Cl[Ga]

3.1.0

Cl[GaH2]

2024.03.5

Cl[Ga]

20240905

[ "PM7" ]

Gallium chloride H=-19.1 HR=WEPS1982

[ 1, 2 ]

[ 31, 17 ]

[ "Ga", "Cl" ]

[ 0, 0, 0, 2.2474000453948975, 0, 0 ]

[ 1, 2, 1 ]

-79.9144

null

WEPS1982

kJ/mol

null

-67.8854

kJ/mol

MOPAC_2358/PM7_reference

Gallium fluoride

2,358

0

1

F[Ga]

3.1.0

F[GaH2]

2024.03.5

F[Ga]

20240905

[ "UHF", "PM7" ]

Gallium fluoride H=-60.21 HR=WEPS1982 D=2.5 DR=HH1979

[ 1, 2 ]

[ 31, 9 ]

[ "Ga", "F" ]

[ 0, 0, 0, 1.777400016784668, 0, 0 ]

[ 1, 2, 1 ]

-251.91864

null

WEPS1982

kJ/mol

null

2.5

HH1979

D

-288.687632

kJ/mol

MOPAC_2359/PM7_reference

Gallium hydride

2,359

0

1

[GaH]

3.1.0

[GaH3]

2024.03.5

[GaH]

20240905

[ "GEO-OK", "PM7" ]

Gallium hydride H=52.7 HR=WEPS1982

[ 1, 2 ]

[ 31, 1 ]

[ "Ga", "H" ]

[ 0, 0, 0, 1.529099941253662, 0, 0 ]

[ 1, 2, 1 ]

220.4968

null

WEPS1982

kJ/mol

null

182.727832

kJ/mol

MOPAC_2360/PM7_reference

Gallium hydroxide

2,360

0

1

O[Ga]

3.1.0

O[GaH2]

2024.03.5

O[Ga]

20240905

[ "PM7" ]

Gallium hydroxide H=-27.4 HR=WEPS1982

[ 1, 2, 3 ]

[ 31, 8, 1 ]

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

[ 0, 0, 0, 1.7733999490737915, 0, 0, 2.6582999229431152, 0, 0.0013000000035390258 ]

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

-114.6416

null

WEPS1982

kJ/mol

null

-214.19988

kJ/mol

MOPAC_2361/PM7_reference

Gallium iodide

2,361

0

1

[Ga]I

3.1.0

[GaH2]I

2024.03.5

[Ga]I

20240905

[ "GEO-OK", "PM7" ]

Gallium iodide H=6.91 HR=WEPS1982 I=9.0 IR=LLNBS82

[ 1, 2 ]

[ 31, 53 ]

[ "Ga", "I" ]

[ 0, 0, 0, 2.7093000411987305, 0, 0 ]

[ 1, 2, 1 ]

28.91144

null

WEPS1982

kJ/mol

9

null

LLNBS82

eV

null

64.190928

kJ/mol

MOPAC_2362/PM7_reference

Gallium oxide

2,362

0

2

O=[Ga]

3.1.0

O=[GaH]

2024.03.5

O=[Ga]

20240905

[ "PM7" ]

Gallium oxide H=16.8 HR=PW91D

[ 1, 2 ]

[ 31, 8 ]

[ "Ga", "O" ]

[ 0, 0, 0, 1.7148000001907349, 0, 0 ]

[ 1, 2, 2 ]

70.2912

null

PW91D

kJ/mol

null

143.820816

kJ/mol

MOPAC_2363/PM7_reference

Gallium tribromide

2,363

0

1

Br[Ga](Br)Br

3.1.0

Br[Ga](Br)Br

2024.03.5

[Ga](Br)(Br)Br

20240905

[ "SYMMETRY", "PM7" ]

Gallium tribromide I=10.94 IR=LLNBS82

[ 1, 2, 3, 4 ]

[ 35, 31, 35, 35 ]

[ "Br", "Ga", "Br", "Br" ]

[ 0, 0, 0, 2.22760009765625, 0, 0, 3.341200113296509, 0, 1.9292000532150269, 3.341200113296509, -0.00019999999494757503, -1.9292000532150269 ]

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

null

10.94

null

LLNBS82

eV

null

-278.67532

kJ/mol

MOPAC_2364/PM7_reference

Gallium trichloride - ammonia complex

2,364

0

1

[NH3][Ga](Cl)Cl.[Cl]

3.1.0

[Cl-].[NH3+][Ga](Cl)Cl

2024.03.5

[NH3][Ga](Cl)Cl.[Cl]

20240905

[ "PULAY", "PM7" ]

Gallium trichloride - ammonia complex H=-150.1 HR=WEPS1982

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

[ 31, 7, 1, 1, 1, 17, 17, 17 ]

[ "Ga", "N", "H", "H", "H", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.058500051498413, 0, 0, 2.4245998859405518, 0, 0.9537000060081482, 2.4245998859405518, -0.8256999850273132, -0.4772000014781952, 2.4240000247955322, 0.826200008392334, -0.4767000079154968, -0.3686000108718872, -0.031099999323487282, 2.081700086593628, -0.36730000376701355, 1.8186999559402466, -1.013800024986267, -0.3682999908924103, -1.7869000434875488, -1.068600058555603 ]

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

-628.0184

null

WEPS1982

kJ/mol

null

-546.55592

kJ/mol

MOPAC_2365/PM7_reference

Gallium trichloride, dimer

2,365

0

1

Cl[Ga](Cl)Cl.Cl[Ga]Cl.[Cl]

3.1.0

Cl[GaH]Cl.Cl[Ga](Cl)Cl.[Cl-]

2024.03.5

[Cl].Cl[Ga]Cl.Cl[Ga](Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Gallium trichloride, dimer H=-233.1 HR=WEPS1982

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

[ 31, 31, 17, 17, 17, 17, 17, 17 ]

[ "Ga", "Ga", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 1.6033999919891357, 0, 0, -1.6033999919891357, 0, 0, 0, 1.5836000442504883, 0, 0, -1.5836000442504883, 0, 2.5306999683380127, 0, 1.8702000379562378, 2.5306999683380127, 0, -1.8702000379562378, -2.5306999683380127, 0, -1.8702000379562378, -2.5306999683380127, 0, 1.8702000379562378 ]

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

-975.2904

null

WEPS1982

kJ/mol

null

-904.953176

kJ/mol

MOPAC_2366/PM7_reference

Gallium trichloride

2,366

0

1

Cl[Ga](Cl)Cl

3.1.0

Cl[Ga](Cl)Cl

2024.03.5

Cl[Ga](Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Gallium trichloride H=-107.0 HR=WEPS1982

[ 1, 2, 3, 4 ]

[ 17, 31, 17, 17 ]

[ "Cl", "Ga", "Cl", "Cl" ]

[ 0, 0, 0, 2.089900016784668, 0, 0, 3.1345999240875244, 0, 1.809999942779541, 3.1345999240875244, 0.00039999998989515007, -1.809999942779541 ]

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

-447.688

null

WEPS1982

kJ/mol

null

-381.438544

kJ/mol

MOPAC_2367/PM7_reference

Gallium trifluoride

2,367

0

1

F[Ga](F)F

3.1.0

F[Ga](F)F

2024.03.5

F[Ga](F)F

20240905

[ "PM7" ]

Gallium trifluoride H=-203.9 HR=PW91D

[ 1, 2, 3, 4 ]

[ 31, 9, 9, 9 ]

[ "Ga", "F", "F", "F" ]

[ 0, 0, 0, 1.7502000331878662, 0, 0, -0.8755000233650208, 0, -1.5154999494552612, -0.8758000135421753, 0.006500000134110451, 1.5152000188827515 ]

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

-853.1176

null

PW91D

kJ/mol

null

-811.499352

kJ/mol

MOPAC_2368/PM7_reference

Gallium triiodide

2,368

0

1

I[Ga](I)I

3.1.0

I[Ga](I)I

2024.03.5

[Ga](I)(I)I

20240905

[ "RELSCF=0.1", "SYMMETRY", "PM7" ]

Gallium triiodide I=9.51 IR=LLNBS82

[ 1, 2, 3, 4 ]

[ 53, 31, 53, 53 ]

[ "I", "Ga", "I", "I" ]

[ 0, 0, 0, 2.504199981689453, 0, 0, 3.7562999725341797, 0, 2.1686999797821045, 3.7562999725341797, -0.1889999955892563, -2.1605000495910645 ]

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

null

9.51

null

LLNBS82

eV

null

-92.232096

kJ/mol

MOPAC_2369/PM7_reference

Gallium, anion

2,369

-1

1

[Ga-]

3.1.0

[GaH3]

2024.03.5

[Ga]

20240905

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

Gallium, anion H=57.0 HR=JANAF86

[ 1 ]

[ 31 ]

[ "Ga" ]

[ 0, 0, 0 ]

[]

238.488

null

JANAF86

kJ/mol

null

311.172448

kJ/mol

MOPAC_2370/PM7_reference

Gallium, atom

2,370

0

2

[Ga]

3.1.0

[GaH3]

2024.03.5

[Ga]

20240905

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

Gallium, atom H=65.4 HR=CRC

[ 1 ]

[ 31 ]

[ "Ga" ]

[ 0, 0, 0 ]

[]

273.6336

null

CRC

kJ/mol

null

254.374648

kJ/mol

MOPAC_2371/PM7_reference

Gallium, cation

2,371

1

[Ga+]

3.1.0

[GaH3]

2024.03.5

[Ga]

20240905

[ "OPEN(2,4)", "CHARGE=1", "PM7" ]

Gallium, cation H=202.17 HR=NIST

[ 1 ]

[ 31 ]

[ "Ga" ]

[ 0, 0, 0 ]

[]

845.87928

null

NIST

kJ/mol

null

740.952928

kJ/mol

MOPAC_2372/PM7_reference

Gallium, dication

2,372

2

[Ga+2]

3.1.0

[GaH3]

2024.03.5

[Ga]

20240905

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

Gallium, dication H=680.5 HR=WEPS1982

[ 1 ]

[ 31 ]

[ "Ga" ]

[ 0, 0, 0 ]

[]

2,847.212

null

WEPS1982

kJ/mol

null

2,827.371472

kJ/mol

MOPAC_2373/PM7_reference

Gallium, dimer

2,373

0

1

[Ga][Ga]

3.1.0

[GaH2][GaH2]

2024.03.5

[Ga][Ga]

20240905

[ "FIELD=(0.01,0.02,0.0)", "RELSCF=0.1", "GEO-OK", "PM7" ]

Gallium, dimer H=104.8 HR=WEPS1982

[ 1, 2 ]

[ 31, 31 ]

[ "Ga", "Ga" ]

[ 0, 0, 0, 2.464099884033203, 0, 0 ]

[ 1, 2, 1 ]

438.4832

null

WEPS1982

kJ/mol

null

378.626896

kJ/mol

MOPAC_2374/PM7_reference

Gallium, trication

2,374

3

1

[Ga+3]

3.1.0

[GaH3]

2024.03.5

[Ga]

20240905

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

Gallium, trication H=1390.2 HR=WEPS1982

[ 1 ]

[ 31 ]

[ "Ga" ]

[ 0, 0, 0 ]

[]

5,816.5968

null

WEPS1982

kJ/mol

null

5,800.34196

kJ/mol

MOPAC_2375/PM7_reference

gamma Butyrolactone

2,375

0

1

O=C1CCCO1

3.1.0

O=C1CCCO1

2024.03.5

C1CC(=O)OC1

20240905

[ "PM7" ]

gamma Butyrolactone H=-87 HR=NIST

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

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

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

[ 0, 0, 0, 1.4294999837875366, 0, 0, 1.9103000164031982, 0, 1.4630000591278076, 0.6229000091552734, -0.003800000064074993, 2.2920000553131104, -0.4941999912261963, -0.002099999925121665, 1.2793999910354614, -1.6784000396728516, -0.003000000026077032, 1.4539999961853027, 1.7213000059127808, 0.9038000106811523, -0.5593000054359436, 1.7216999530792236, -0.9039000272750854, -0.558899998664856, 2.5357000827789307, 0.8822000026702881, 1.6811000108718872, 2.5399999618530273, -0.8794000148773193, 1.6799999475479126, 0.5421000123023987, 0.8766999840736389, 2.957200050354004, 0.544700026512146, -0.8873000144958496, 2.9535000324249268 ]

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

-364.008

null

NIST

kJ/mol

null

-369.769368

kJ/mol

MOPAC_2376/PM7_reference

gamma Hexachlorocyclohexane

2,376

0

1

ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl

3.1.0

ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl

2024.03.5

C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl

20240905

[ "PM7" ]

gamma Hexachlorocyclohexane H=-70.7 HR=NIST

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

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

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

[ 0, 0, 0, 1.5242999792099, 0, 0, -0.5504000186920166, 0, -1.4220000505447388, 0.0026000000070780516, 1.1726000308990479, -2.2237000465393066, 2.0734000205993652, 1.1728999614715576, -0.8047999739646912, 1.5273000001907349, 1.159500002861023, -2.2276999950408936, -0.5449000000953674, -1.4882999658584595, 0.7953000068664551, 2.06850004196167, 0.1875, 1.6776000261306763, -2.310800075531006, 0.18799999356269836, -1.3236000537872314, -0.550599992275238, 0.9965000152587891, -3.8991000652313232, 3.835599899291992, 0.9994999766349792, -0.8913999795913696, 2.085700035095215, 2.6308000087738037, -3.0441999435424805, -0.41589999198913574, 0.842199981212616, 0.607200026512146, 1.9414000511169434, -0.9768000245094299, -0.3499999940395355, -0.37439998984336853, -0.9771999716758728, -1.9366999864578247, -0.4041999876499176, 2.1512999534606934, -1.867300033569336, 1.8849999904632568, 2.150599956512451, -0.29589998722076416, 1.9348000288009644, 0.3043000102043152, -2.8217999935150146 ]

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

-295.8088

null

NIST

kJ/mol

null

-317.657648

kJ/mol

MOPAC_2377/PM7_reference

Ge2C4Cl4 (CGECHD10)

2,377

0

1

Cl[Ge]1(Cl)C=C[Ge](C=C1)(Cl)Cl

3.1.0

Cl[Ge]1(Cl)C=C[Ge](Cl)(Cl)C=C1

2024.03.5

C1=C[Ge](C=C[Ge]1(Cl)Cl)(Cl)Cl

20240905

[ "PM7" ]

Ge2C4Cl4 (CGECHD10) H=-82.0 HR=PW91D

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

[ 17, 17, 32, 6, 6, 32, 17, 17, 1, 1, 1, 1, 6, 6 ]

[ "Cl", "Cl", "Ge", "C", "C", "Ge", "Cl", "Cl", "H", "H", "H", "H", "C", "C" ]

[ 0, 0, 0, 3.361299991607666, 0, 0, 1.6793999671936035, 0, 1.3214999437332153, 1.6922999620437622, 1.614300012588501, 2.296799898147583, 1.7390999794006348, -1.6088000535964966, 3.619499921798706, 1.8021999597549438, 0.004600000102072954, 4.592899799346924, 3.555799961090088, 0.0003000000142492354, 5.814300060272217, 0.20970000326633453, 0.0024999999441206455, 6.0192999839782715, 1.6553000211715698, 2.5041000843048096, 1.6721999645233154, 1.6483999490737915, -2.5032999515533447, 1.6792999505996704, 1.756600022315979, 2.5064001083374023, 4.238900184631348, 1.7483999729156494, -2.4997000694274902, 4.2444000244140625, 1.6878000497817993, -1.610200047492981, 2.2999000549316406, 1.743899941444397, 1.6153000593185425, 3.6164000034332275 ]

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

-343.088

null

PW91D

kJ/mol

null

-316.009152

kJ/mol

MOPAC_2378/PM7_reference

Ge2C4I4 (IGECHD10)

2,378

0

1

I[Ge]1(I)C=C[Ge](C=C1)(I)I

3.1.0

I[Ge]1(I)C=C[Ge](I)(I)C=C1

2024.03.5

C1=C[Ge](C=C[Ge]1(I)I)(I)I

20240905

[ "PM7" ]

Ge2C4I4 (IGECHD10) H=23.2 HR=PW91D

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

[ 32, 53, 53, 32, 6, 6, 53, 53, 1, 1, 1, 1, 6, 6 ]

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

[ 0, 0, 0, 2.334700107574463, 0, 0, -0.9153000116348267, 0, -2.14739990234375, -1.8657000064849854, 0.00279999990016222, 2.852299928665161, -0.5770999789237976, 1.6203999519348145, 0.8740000128746033, -1.2956000566482544, 1.6232999563217163, 1.9731999635696411, -4.201300144195557, 0.00559999980032444, 2.8743999004364014, -0.9284999966621399, -0.0008999999845400453, 4.992099761962891, -0.24819999933242798, -2.519700050354004, 0.36000001430511475, -1.6382999420166016, -2.5151000022888184, 2.4860000610351562, -0.24220000207424164, 2.515500068664551, 0.35530000925064087, -1.6332999467849731, 2.5215001106262207, 2.4839000701904297, -0.5792999863624573, -1.621000051498413, 0.8743000030517578, -1.2979999780654907, -1.61899995803833, 1.9733999967575073 ]

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

97.0688

null

PW91D

kJ/mol

null

57.877272

kJ/mol

MOPAC_2379/PM7_reference

Ge3C3Cl6 (FITGOF)

2,379

0

1

Cl[Ge]1(Cl)C[Ge](Cl)(Cl)C[Ge](C1)(Cl)Cl

3.1.0

Cl[Ge]1(Cl)C[Ge](Cl)(Cl)C[Ge](Cl)(Cl)C1

2024.03.5

C1[Ge](C[Ge](C[Ge]1(Cl)Cl)(Cl)Cl)(Cl)Cl

20240905

[ "PM7" ]

Ge3C3Cl6 (FITGOF) H=-217.2 HR=PW91D

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

[ 32, 17, 17, 6, 17, 17, 17, 1, 1, 6, 1, 1, 6, 1, 1, 17, 32, 32 ]

[ "Ge", "Cl", "Cl", "C", "Cl", "Cl", "Cl", "H", "H", "C", "H", "H", "C", "H", "H", "Cl", "Ge", "Ge" ]

[ 0, 0, 0, 2.139699935913086, 0, 0, -0.44600000977516174, 0, -2.092600107192993, -0.6140999794006348, -1.645300030708313, 0.769599974155426, -3.2414000034332275, -0.25679999589920044, -0.13300000131130219, 0.795799970626831, 0.2565000057220459, 3.1535000801086426, -1.170199990272522, 3.000999927520752, 3.8069000244140625, 0.10209999978542328, -2.003499984741211, 1.5257999897003174, -0.6965000033378601, -2.4144999980926514, -0.01360000018030405, -2.3922998905181885, -0.0038999998942017555, 2.9472999572753906, -2.2174999713897705, -0.48420000076293945, 3.9217000007629395, -3.3828001022338867, 0.4745999872684479, 2.976799964904785, -0.6255000233650208, 1.643399953842163, 0.7634999752044678, 0.1589999943971634, 2.411799907684326, 0.6866999864578247, -1.511199951171875, 2.004699945449829, 0.21739999949932098, -3.486299991607666, -3.0048999786376953, 1.9174000024795532, -2.3183000087738037, -1.2777999639511108, 1.5290000438690186, -1.0217000246047974, 1.2731000185012817, 2.5861001014709473 ]

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

-908.7648

null

PW91D

kJ/mol

null

-801.001696

kJ/mol

MOPAC_2380/PM7_reference

GeC2O2F2 (LIBZAX)

2,380

0

1

O=C1CCCCCN1C[Ge](CN1CCCCCC1=O)(F)F

3.1.0

O=C1CCCCCN1C[Ge](F)(F)CN1CCCCCC1=O

2024.03.5

C1CCC(=O)N(CC1)C[Ge](CN2CCCCCC2=O)(F)F

20240905

[ "PM7" ]

GeC2O2F2 (LIBZAX) H=-270.0 HR=PW91D

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

[ 32, 9, 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 9, 8, 6, 6, 7, 1, 1, 6, 6, 6, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 7 ]

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

[ 0, 0, 0, 1.4459999799728394, 0, 0, 0.313400000333786, 0, -2.0114998817443848, -0.9843999743461609, -1.7037999629974365, -0.48399999737739563, -1.8736000061035156, -2.7945001125335693, -2.549099922180176, -3.054500102996826, -2.0859999656677246, -3.2339000701904297, -2.7067999839782715, -1.6131000518798828, -4.649199962615967, -1.7243000268936157, -0.43630000948905945, -4.639500141143799, -0.3303000032901764, -0.8391000032424927, -4.143700122833252, -0.31540000438690186, -0.8707000017166138, -2.641700029373169, -2.006999969482422, -1.6180000305175781, -0.09350000321865082, -0.4293000102043152, -2.5078001022338867, 0.025299999862909317, -1.3141000270843506, -3.4195001125335693, -3.2827999591827393, -2.2490999698638916, -3.4923999309539795, -1.766800045967102, -3.9242000579833984, -2.766200065612793, -3.2695000171661377, -3.3805999755859375, -1.2136000394821167, -2.6219000816345215, -2.3036999702453613, -2.448699951171875, -5.249899864196777, -3.6375999450683594, -1.2996000051498413, -5.164299964904785, -1.6454999446868896, -0.007699999958276749, -5.656300067901611, -2.131500005722046, 0.38449999690055847, -4.002399921417236, -0.02019999921321869, -1.8143999576568604, -4.566299915313721, 0.42660000920295715, -0.10029999911785126, -4.493199825286865, -0.1817999929189682, -0.1054999977350235, 1.4678000211715698, -3.0885000228881836, 0.9243999719619751, -1.8567999601364136, -0.9639000296592712, 1.73989999294281, -0.3824000060558319, -3.3092000484466553, 1.156000018119812, -0.6761999726295471, -2.3073999881744385, 1.6467000246047974, 0.12639999389648438, -0.9368000030517578, 1.8796000480651855, -1.480299949645996, -0.37049999833106995, 2.5241000652313232, 0.11219999939203262, -4.685400009155273, 0.9168999791145325, -0.09099999815225601, -2.50570011138916, 1.875499963760376, 1.5636999607086182, -5.350900173187256, 2.2279999256134033, 0.3375000059604645, -4.631899833679199, 0.20360000431537628, 0.753600001335144, -5.303899765014648, 0.4180000126361847, -0.8682000041007996, -3.449700117111206, 3.068000078201294, 1.8092999458312988, -2.8954999446868896, 0.9534000158309937, 2.0504000186920166, -1.5184999704360962, 2.075200080871582, 2.046799898147583, -4.926199913024902, 2.6670000553131104, 1.7440999746322632, -6.4517998695373535, 2.1084001064300537, 0.3073999881744385, -5.1219000816345215, 3.026599884033203, -0.3962000012397766, -3.2288999557495117, 3.5065999031066895, 2.8011999130249023, -3.239799976348877, 3.86929988861084, 1.0741000175476074, -5.135499954223633, 1.8609999418258667, 2.472899913787842, -5.553400039672852, 3.522599935531616, 2.063999891281128, -0.933899998664856, -1.8529000282287598, -1.9265999794006348 ]

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

-1,129.68

null

PW91D

kJ/mol

null

-1,080.220936

kJ/mol

MOPAC_2381/PM7_reference

GeC2S2 (ASOWAG)

2,381

0

1

N#CC(=C1S[Ge](S1)(C)C)C#N

3.1.0

C[Ge]1(C)SC(=C(C#N)C#N)S1

2024.03.5

C[Ge]1(C)SC(=C(C#N)C#N)S1

20240905

[ "PM7" ]

GeC2S2 (ASOWAG) H=76.5 HR=PW91D

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

[ 32, 16, 6, 6, 6, 6, 6, 1, 1, 1, 1, 16, 1, 1, 6, 7, 7 ]

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

[ 0, 0, 0, 2.2604000568389893, 0, 0, -0.7906000018119812, 0, -1.7336000204086304, -0.7918000221252441, 1.2280000448226929, 1.2223999500274658, 2.064300060272217, -1.631500005722046, 0.6617000102996826, 3.091200113296509, -2.4458999633789062, 0.984499990940094, 2.890500068664551, -3.7488999366760254, 1.5147000551223755, -0.28859999775886536, -0.7157999873161316, -2.390500068664551, -0.714900016784668, 0.9944999814033508, -2.18149995803833, -0.27230000495910645, 1.2095999717712402, 2.184499979019165, -1.8406000137329102, 0.9674000144004822, 1.3890999555587769, 0.3569999933242798, -2.0643999576568604, 0.8508999943733215, -1.847000002861023, -0.2728999853134155, -1.6642999649047852, -0.7436000108718872, 2.243499994277954, 0.8203999996185303, 4.448200225830078, -2.0597000122070312, 0.8155999779701233, 5.555099964141846, -1.7506999969482422, 0.6800000071525574, 2.734800100326538, -4.811100006103516, 1.9464999437332153 ]

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

320.076

null

PW91D

kJ/mol

null

301.419544

kJ/mol

MOPAC_2382/PM7_reference

GeC2S2Br (KADKOP)

2,382

0

1

S=C(N(C)C)S[Ge](Br)(C)C

3.1.0

CN(C)C(=S)S[Ge](C)(C)Br

2024.03.5

CN(C)C(=S)S[Ge](C)(C)Br

20240905

[ "PM7" ]

GeC2S2Br (KADKOP) H=-46.1 HR=PW91D

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

[ 32, 35, 16, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 16, 7 ]

[ "Ge", "Br", "S", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "S", "N" ]

[ 0, 0, 0, 2.436300039291382, 0, 0, -0.09629999846220016, 0, -2.2267000675201416, -0.31139999628067017, -1.6464999914169312, 0.9300000071525574, -0.3190999925136566, 1.6454999446868896, 0.9316999912261963, -1.8743000030517578, 0.012900000438094139, -2.3345999717712402, -1.7115999460220337, 0.01850000023841858, -4.779399871826172, -3.930299997329712, 0.03720000013709068, -3.632999897003174, -1.3799999952316284, -1.8006999492645264, 1.0980000495910645, 0.20309999585151672, -1.6109000444412231, 1.8939000368118286, 0.07590000331401825, -2.482800006866455, 0.3443000018596649, -0.07029999792575836, 2.49180006980896, 0.28870001435279846, -1.367400050163269, 1.7201999425888062, 1.2307000160217285, -2.383500099182129, 0.01860000006854534, -5.654300212860107, -1.0715999603271484, -0.8834999799728394, -4.859000205993652, -1.066499948501587, 0.9165999889373779, -4.861700057983398, -4.2581000328063965, 0.03359999880194664, -4.684299945831299, -4.354400157928467, 0.9391999840736389, -3.1451001167297363, -4.373899936676025, -0.8500999808311462, -3.1354000568389893, 0.3102000057697296, 1.6763999462127686, 1.8251999616622925, -2.6798999309539795, 0.016499999910593033, -0.8474000096321106, -2.467099905014038, 0.021900000050663948, -3.522900104522705 ]

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

-192.8824

null

PW91D

kJ/mol

null

-97.893048

kJ/mol

MOPAC_2383/PM7_reference

GeC2S2I (KADKUV)

2,383

0

1

CN([C]1S[Ge]([S]1I)(C)C)C

3.1.0

CN(C)[C-]1S[Ge](C)(C)[S+]1I

2024.03.5

CN(C)[C]1S[Ge](C)(C)[S]1I

20240905

[ "PM7" ]

GeC2S2I (KADKUV) H=-30.0 HR=PW91D

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

[ 32, 53, 16, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 16, 7 ]

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

[ 0, 0, 0, 4.046199798583984, 0, 0, -0.5368000268936157, 0, -2.1637001037597656, -0.3747999966144562, -1.6121000051498413, 0.9343000054359436, -0.35679998993873596, 1.6164000034332275, 0.9348000288009644, 1.1546000242233276, -0.013100000098347664, -2.5367000102996826, 0.8639000058174133, -0.018200000748038292, -4.94950008392334, 3.13700008392334, -0.04650000110268593, -3.9212000370025635, 0.15039999783039093, -1.610700011253357, 1.8931000232696533, -0.03959999978542328, -2.474100112915039, 0.35569998621940613, -1.4471999406814575, -1.6988999843597412, 1.1131000518798828, 0.1647000014781952, 1.6066999435424805, 1.895300030708313, -1.4287999868392944, 1.718000054359436, 1.1079000234603882, -0.007499999832361937, 2.4735000133514404, 0.3569999933242798, 1.4854999780654907, 0.011699999682605267, -5.858799934387207, 0.1965000033378601, 0.8659999966621399, -4.975599765777588, 0.23340000212192535, -0.9276999831199646, -5.004899978637695, 3.4077000617980957, -0.0706000030040741, -4.989200115203857, 3.5845999717712402, -0.9424999952316284, -3.44569993019104, 3.6085000038146973, 0.8536999821662903, -3.478100061416626, 2.104099988937378, -0.009800000116229057, -0.9387000203132629, 1.680799961090088, -0.02329999953508377, -3.727299928665161 ]

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

-125.52

null

PW91D

kJ/mol

null

-153.255736

kJ/mol

MOPAC_2384/PM7_reference

GeC3F2(-) (FEXFUJ)

2,384

-1

1

F[Ge-](C(F)(F)F)(C(F)(F)F)F.F[C](F)F

3.1.0

FC(F)(F)[Ge](F)(F)C(F)(F)F.F[C-](F)F

2024.03.5

[C](F)(F)F.C(F)(F)(F)[Ge](C(F)(F)F)(F)F

20240905

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

GeC3F2(-) (FEXFUJ) H=-684.0 HR=PW91D

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

[ 32, 9, 6, 9, 9, 9, 9, 9, 6, 6, 9, 9, 9, 9, 9 ]

[ "Ge", "F", "C", "F", "F", "F", "F", "F", "C", "C", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.4348000288009644, 0, 0, -0.017999999225139618, 0, -2.109100103378296, -0.9729999899864197, 2.6928000450134277, 0.6205999851226807, -0.1915999948978424, 1.7740000486373901, 2.3327999114990234, 1.097599983215332, 2.5780999660491943, 0.8930000066757202, -0.6241999864578247, 1.0499999523162842, -2.6665000915527344, 1.1813000440597534, -0.006399999838322401, -2.6935999393463135, -0.014800000004470348, 1.8509999513626099, 1.0125000476837158, 0.015399999916553497, -1.8389999866485596, 1.0424000024795532, -0.6341000199317932, -1.0458999872207642, -2.6635000705718994, -0.9803000092506409, -2.672100067138672, 0.7343999743461609, -0.06459999829530716, -1.738800048828125, 2.3708999156951904, 1.1052000522613525, -2.5864999294281006, 0.8551999926567078, -1.4357999563217163, -0.014700000174343586, 0.017400000244379044 ]

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

-2,861.856

null

PW91D

kJ/mol

null

-2,763.86672

kJ/mol

MOPAC_2385/PM7_reference

GeCCl3 (BOSBIU01)

2,385

0

1

O[C]1CC[Ge](O1)(Cl)Cl.[Cl]

3.1.0

O[C-]1CC[Ge](Cl)(Cl)O1.[Cl-]

2024.03.5

C1C[Ge](O[C]1O)(Cl)Cl.[Cl]

20240905

[ "PM7" ]

GeCCl3 (BOSBIU01) H=-201.8 HR=PW91D

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

[ 32, 17, 17, 6, 8, 8, 6, 6, 1, 1, 1, 1, 1, 17 ]

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

[ 0, 0, 0, 2.1113998889923096, 0, 0, -0.9340999722480774, 0, -1.90339994430542, -0.9731000065803528, -0.7825000286102295, 1.4557000398635864, -0.3718999922275543, -4.03879976272583, -0.0957999974489212, 0.3653999865055084, -1.9788999557495117, -0.5494999885559082, -1.316499948501587, -2.2258999347686768, 1.1404999494552612, -0.3675000071525574, -2.7172000408172607, 0.0966000035405159, 0.2705000042915344, -4.340000152587891, -0.8030999898910522, -1.868899941444397, -0.15649999678134918, 1.621899962425232, -0.33340001106262207, -0.6765000224113464, 2.350800037384033, -2.3638999462127686, -2.322499990463257, 0.7649999856948853, -1.2795000076293945, -2.8668999671936035, 2.0497000217437744, -0.257999986410141, 2.1126999855041504, 0.43470001220703125 ]

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

-844.3312

null

PW91D

kJ/mol

null

-834.963224

kJ/mol

MOPAC_2386/PM7_reference

GeCI3 (BAFNIG)

2,386

0

1

CC1=C(C)C(C(=C1C)C)(C)[Ge](I)(I)I

3.1.0

CC1=C(C)C(C)([Ge](I)(I)I)C(C)=C1C

2024.03.5

CC1=C(C)C(C)(C(=C1C)C)[Ge](I)(I)I

20240905

[ "PM7" ]

GeCI3 (BAFNIG) H=-24.9 HR=PW91D

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

[ 32, 53, 53, 6, 6, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 53, 6, 6, 6 ]

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

[ 0, 0, 0, 2.358099937438965, 0, 0, -0.8047000169754028, 0, -2.236799955368042, -0.6690999865531921, 1.6266000270843506, 0.9819999933242798, 0.020500000566244125, 2.777400016784668, 0.29409998655319214, -2.16759991645813, 1.6502000093460083, 0.9968000054359436, -2.613300085067749, 1.7015999555587769, -0.005799999926239252, -2.5204999446868896, 2.548799991607666, 1.5348999500274658, -2.611599922180176, 0.7906000018119812, 1.5169999599456787, -0.4007999897003174, 0.6955000162124634, 3.4375998973846436, -0.37049999833106995, 1.2486000061035156, 4.391600131988525, 0.2711000144481659, -0.16830000281333923, 3.5683000087738037, -1.4253000020980835, 0.3149000108242035, 3.331899881362915, 2.0058000087738037, 2.6767001152038574, 3.435699939727783, 2.9035000801086426, 3.217900037765503, 3.1045000553131104, 2.3478000164031982, 1.7257000207901, 3.874000072479248, 1.551200032234192, 3.264699935913086, 4.248600006103516, 2.0248000621795654, 4.2743000984191895, 0.775600016117096, 1.8184000253677368, 4.781199932098389, -0.1776999980211258, 3.0445001125335693, 3.859600067138672, 0.7042999863624573, 2.04010009765625, 5.045000076293945, 1.5608999729156494, -0.4083999991416931, 3.3571999073028564, -0.991100013256073, -0.42289999127388, 4.459199905395508, -0.9419999718666077, -1.4214999675750732, 3.053100109100342, -1.287500023841858, 0.2768000066280365, 3.0961999893188477, -1.8135000467300415, -0.8037999868392944, -1.9758000373840332, 1.0514999628067017, 0.019700000062584877, 1.5579999685287476, 2.3194000720977783, 1.044700026512146, 2.4549999237060547, 2.339099884033203, 1.0444999933242798, 3.214900016784668, 1.0777000188827515 ]

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

-104.1816

null

PW91D

kJ/mol

null

-156.52344

kJ/mol

MOPAC_2387/PM7_reference

GeCI3 (CUDKIV)

2,387

0

1

C[Ge](I)(I)I

3.1.0

C[Ge](I)(I)I

2024.03.5

C[Ge](I)(I)I

20240905

[ "PM7" ]

GeCI3 (CUDKIV) H=-33.6 HR=PW91D

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

[ 53, 32, 6, 53, 1, 1, 1, 53 ]

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

[ 0, 0, 0, 2.3603999614715576, 0, 0, 2.9677000045776367, 0, 1.835800051689148, 3.2009999752044678, 1.9437999725341797, -1.045199990272522, 4.05810022354126, -0.004100000020116568, 1.871000051498413, 2.6031999588012695, 0.8884999752044678, 2.3533999919891357, 2.59689998626709, -0.8848999738693237, 2.3552000522613525, 3.1970999240875244, -1.9457999467849731, -1.0496000051498413 ]

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

-140.5824

null

PW91D

kJ/mol

null

-112.968

kJ/mol

MOPAC_2388/PM7_reference

GeCl2 (DIOXGC)

2,388

0

1

Cl[Ge]Cl

3.1.0

Cl[GeH2]Cl

2024.03.5

Cl[Ge]Cl

20240905

[ "UHF", "PM7" ]

GeCl2 (DIOXGC) H=-58.1 HR=PW91D

[ 1, 2, 3 ]

[ 32, 17, 17 ]

[ "Ge", "Cl", "Cl" ]

[ 0, 0, 0, 2.2253000736236572, 0, 0, -0.3944000005722046, 0, -2.190000057220459 ]

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

-243.0904

null

PW91D

kJ/mol

null

-201.91984

kJ/mol

MOPAC_2389/PM7_reference

GeCl2S2 (CTTGER)

2,389

0

1

Cl[Ge]1(Cl)SCCSCCS1

3.1.0

Cl[Ge]1(Cl)SCCSCCS1

2024.03.5

C1CS[Ge](SCCS1)(Cl)Cl

20240905

[ "PM7" ]

GeCl2S2 (CTTGER) H=-89.1 HR=PW91D

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

[ 32, 17, 17, 16, 6, 6, 16, 16, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

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

[ 0, 0, 0, 2.145900011062622, 0, 0, -0.18080000579357147, 0, -2.184499979019165, -0.9621999859809875, -1.8868000507354736, 0.3962000012397766, -0.33379998803138733, 1.516800045967102, 3.1110000610351562, -0.10159999877214432, 2.4695000648498535, 1.9573999643325806, 0.4909999966621399, -0.0835999995470047, 2.754699945449829, -0.8956000208854675, 1.9258999824523926, 0.399399995803833, -2.4003000259399414, -2.444999933242798, 2.2137999534606934, -2.4702999591827393, -0.7064999938011169, 1.926800012588501, -0.19359999895095825, -2.2913999557495117, 3.335900068283081, -1.28410005569458, -1.121399998664856, 4.083799839019775, -1.4105000495910645, 1.3768999576568604, 3.3231000900268555, 0.10220000147819519, 1.9261000156402588, 4.046800136566162, 0.9794999957084656, 2.663599967956543, 1.7864999771118164, -0.5444999933242798, 3.4660000801086426, 2.1816999912261963, -1.7626999616622925, -1.555400013923645, 2.0113000869750977, -0.7662000060081482, -1.357100009918213, 3.134200096130371 ]

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

-372.7944

null

PW91D

kJ/mol

null

-334.21792

kJ/mol

MOPAC_2390/PM7_reference

GeCl3(-) (FASSUO)

2,390

-1

1

Cl[Ge-](Cl)Cl

3.1.0

Cl[GeH](Cl)Cl

2024.03.5

Cl[Ge](Cl)Cl

20240905

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

GeCl3(-) (FASSUO) H=-165.2 HR=PW91D

[ 1, 2, 3, 4 ]

[ 32, 17, 17, 17 ]

[ "Ge", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.2878000736236572, 0, 0, -0.39800000190734863, 0, -2.2527999877929688, -0.39739999175071716, -2.2095999717712402, 0.4399999976158142 ]

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

-691.1968

null

PW91D

kJ/mol

null

-705.773856

kJ/mol

MOPAC_2391/PM7_reference

GeF4N2 (HUMCOH)

2,391

0

1

c1cccnc1.c1cccnc1.F[Ge](F)(F)F

3.1.0

F[Ge](F)(F)F.c1ccncc1.c1ccncc1

2024.03.5

C1=CC=NC=C1.C1=CC=NC=C1.F[Ge](F)(F)F

20240905

[ "PM7" ]

GeF4N2 (HUMCOH) H=-252.3 HR=PW91D

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

[ 32, 9, 9, 7, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 9, 9, 7, 6, 1, 6, 1, 6, 6, 6, 1, 1, 1 ]

[ "Ge", "F", "F", "N", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "F", "F", "N", "C", "H", "C", "H", "C", "C", "C", "H", "H", "H" ]

[ 0, 0, 0, 1.480299949645996, 0, 0, 0.003700000001117587, 0, -1.4807000160217285, 0.0003000000142492354, -2.1926000118255615, 0.003000000026077032, 0.8345999717712402, -2.8715999126434326, -0.8086000084877014, 1.4941999912261963, -2.271899938583374, -1.4549000263214111, -0.8324999809265137, -2.8691999912261963, 0.8180000185966492, -1.492900013923645, -2.268199920654297, 1.4620000123977661, 0.8622000217437744, -4.272200107574463, -0.8309999704360962, 1.5450999736785889, -4.793099880218506, -1.495300054550171, -0.8575999736785889, -4.269700050354004, 0.8465999960899353, -1.5394999980926514, -4.78849983215332, 1.5135999917984009, 0.0027000000700354576, -4.975900173187256, 0.00930000003427267, 0.0038999998942017555, -6.065000057220459, 0.011599999852478504, -1.480299949645996, -0.001500000013038516, -0.002400000113993883, -0.003700000001117587, 0.00430000014603138, 1.4788999557495117, -0.0019000000320374966, 2.194200038909912, -0.003800000064074993, -0.8382999897003174, 2.8724000453948975, 0.8062000274658203, -1.4989999532699585, 2.2725000381469727, 1.4507999420166016, -0.8669999837875366, 4.2729997634887695, 0.8281999826431274, -1.551300048828125, 4.793099880218506, 1.4916000366210938, -0.007199999876320362, 4.97760009765625, -0.01119999960064888, 0.8553000092506409, 4.271999835968018, -0.8468999862670898, 0.8314999938011169, 2.871500015258789, -0.8177000284194946, 1.4937000274658203, 2.270400047302246, -1.4598000049591064, 1.5374000072479248, 4.7916998863220215, -1.513100028038025, -0.008999999612569809, 6.066699981689453, -0.014299999922513962 ]

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

-1,055.6232

null

PW91D

kJ/mol

null

-967.365904

kJ/mol

MOPAC_2392/PM7_reference

GeF6(2-) (IWOQOA)

2,392

-2

1

F[Ge-2](F)(F)F.[F].[F]

3.1.0

F[Ge](F)(F)F.[F-].[F-]

2024.03.5

[F].[F].F[Ge](F)(F)F

20240905

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

GeF6(2-) (IWOQOA) H=-436.3 HR=PW91D

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

[ 32, 9, 9, 9, 9, 9, 9 ]

[ "Ge", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.5807000398635864, 0, 0, 0.003100000089034438, 0, -1.5809999704360962, -0.006200000178068876, 1.580199956893921, -0.0003000000142492354, -1.5807000398635864, -0.00430000014603138, -0.00279999990016222, 0.003700000001117587, -1.5810999870300293, 0.001500000013038516, -0.001500000013038516, 0.0020000000949949026, 1.580299973487854 ]

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

-1,825.4792

null

PW91D

kJ/mol

null

-1,561.602688

kJ/mol

MOPAC_2393/PM7_reference

GeI4 (JEDXEV)

2,393

0

1

I[Ge](I)(I)I

3.1.0

I[Ge](I)(I)I

2024.03.5

[Ge](I)(I)(I)I

20240905

[ "PM7" ]

GeI4 (JEDXEV) H=-24.2 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 32, 53, 53, 53, 53 ]

[ "Ge", "I", "I", "I", "I" ]

[ 0, 0, 0, 2.3838000297546387, 0, 0, -0.7944999933242798, 0, -2.2476000785827637, -0.7939000129699707, -1.94760000705719, 1.1224000453948975, -0.7954999804496765, 1.9450000524520874, 1.1247999668121338 ]

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

-101.2528

null

PW91D

kJ/mol

null

-76.625776

kJ/mol

MOPAC_2394/PM7_reference

gem-Difluoroethylene

2,394

0

1

FC=CF

3.1.0

FC=CF

2024.03.5

C(=CF)F

20240905

[ "SYMMETRY", "PM7" ]

gem-Difluoroethylene I=10.72 IR=LLNBS82 H=-80.5 HR=C&P1970

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

[ 6, 6, 1, 1, 9, 9 ]

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

[ 0, 0, 0, 1.3384000062942505, 0, 0, 1.982100009918213, 0, 0.8801000118255615, -0.6437000036239624, 0, 0.8801000118255615, -0.6579999923706055, 0, -1.1512999534606934, 1.9962999820709229, 0, -1.1512999534606934 ]

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

-336.812

null

C&P1970

kJ/mol

10.72

null

LLNBS82

eV

null

-307.867088

kJ/mol

MOPAC_2395/PM7_reference

GeMe3-SnMe3

2,395

0

1

C[Sn]([Ge](C)(C)C)(C)C

3.1.0

C[Ge](C)(C)[Sn](C)(C)C

2024.03.5

C[Ge](C)(C)[Sn](C)(C)C

20240905

[ "PM7" ]

GeMe3-SnMe3 H=-39.7 I=8.2 HR=BLPP1972 IR=BLPP1972

[ 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 ]

[ 32, 50, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ge", "Sn", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.510200023651123, 0, 0, -0.715399980545044, 0, -1.8164000511169434, 3.100600004196167, -1.7897000312805176, -0.9961000084877014, -0.7192000150680542, -1.5707000494003296, 0.9086999893188477, -0.7178000211715698, 1.5735000371932983, 0.9057000279426575, 3.094399929046631, 1.7582000494003296, -1.0535999536514282, 3.099299907684326, 0.034299999475479126, 2.0478999614715576, -1.801200032234192, -0.012500000186264515, -1.7568999528884888, -0.38280001282691956, -0.8816999793052673, -2.3557000160217285, -0.4027000069618225, 0.8952000141143799, -2.3457999229431152, 4.1132001876831055, -1.6970000267028809, -1.388100028038025, 2.44350004196167, -2.0204999446868896, -1.8346999883651733, 3.0815000534057617, -2.6449999809265137, -0.3215000033378601, -1.804900050163269, -1.514799952507019, 0.8819000124931335, -0.3937000036239624, -1.5915000438690186, 1.9443999528884888, -0.40119999647140503, -2.478600025177002, 0.4049000144004822, -1.8007999658584595, 1.5611000061035156, 0.807200014591217, -0.33390000462532043, 2.4830000400543213, 0.4537999927997589, -0.46070000529289246, 1.549399971961975, 1.9605000019073486, 2.675299882888794, 2.6558001041412354, -0.599399983882904, 2.7623000144958496, 1.7315000295639038, -2.091200113296509, 4.179100036621094, 1.8640999794006348, -1.055299997329712, 4.182799816131592, -0.042100001126527786, 2.138000011444092, 2.7901999950408936, 0.9571999907493591, 2.5380001068115234, 2.661900043487549, -0.7936999797821045, 2.605299949645996 ]

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

-166.1048

null

BLPP1972

kJ/mol

8.2

null

BLPP1972

eV

null

-146.310296

kJ/mol

MOPAC_2396/PM7_reference

GeN2Br4 (BOMQOJ)

2,396

0

1

CC1=CC(=CN([CH]1)[Ge](N1[CH]C(=CC(=C1)C)C)(Br)Br)C.[Br].[Br]

3.1.0

Br.Br.CC1=CN([Ge](Br)(Br)N2C=C(C)C=C(C)[CH-]2)[CH-]C(C)=C1

2024.03.5

CC1=CC(=CN([CH]1)[Ge](N2C=C(C)C=C(C)[CH]2)(Br)Br)C.[Br].[Br]

20240905

[ "PM7" ]

GeN2Br4 (BOMQOJ) H=-60.8 HR=PW91D

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

[ 32, 35, 7, 6, 1, 6, 1, 1, 6, 6, 1, 6, 6, 1, 1, 6, 1, 35, 35, 35, 1, 1, 7, 6, 1, 6, 6, 1, 1, 1, 6, 1, 6, 6, 1, 1, 1, 6, 1 ]

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

[ 0, 0, 0, 2.398400068283081, 0, 0, -0.40880000591278076, 0, -2.0671000480651855, 0.5972999930381775, 0.07180000096559525, -2.9655001163482666, 1.6243000030517578, 0.13680000603199005, -2.579900026321411, 0.3630000054836273, 0.06780000030994415, -4.348299980163574, 2.4758999347686768, 0.24390000104904175, -4.79640007019043, 1.4063999652862549, 1.0041999816894531, -5.978899955749512, 1.5019999742507935, 0.14319999516010284, -5.299200057983398, -0.95169997215271, -0.009800000116229057, -4.80649995803833, -1.1633000373840332, -0.014100000262260437, -5.874499797821045, -1.9921000003814697, -0.08179999887943268, -3.8810999393463135, -3.407399892807007, -0.16590000689029694, -4.325099945068359, -4.119699954986572, -0.19740000367164612, -3.486599922180176, -3.688499927520752, 0.6983000040054321, -4.9471001625061035, -1.6813000440597534, -0.0763000026345253, -2.5134999752044678, -2.4839000701904297, -0.1370999962091446, -1.7652000188827515, -0.08739999681711197, -2.3538999557495117, -0.45590001344680786, -2.218600034713745, 0.0008999999845400453, 0.9121999740600586, -0.093299999833107, 2.353800058364868, -0.4553999900817871, 1.562000036239624, -0.7595000267028809, -5.927700042724609, -3.587899923324585, -1.0700000524520874, -4.927700042724609, 0.40799999237060547, 0.0005000000237487257, 2.0678000450134277, 0.541700005531311, 1.1647000312805176, 2.7395999431610107, 0.4325999915599823, 2.099100112915039, 2.171600103378296, 0.8104000091552734, 1.2044999599456787, 4.115499973297119, 0.9478999972343445, 2.5092999935150146, 4.8125, 0.8296999931335449, 3.371299982070923, 4.138299942016602, 0.1941000074148178, 2.6236000061035156, 5.607399940490723, 1.9361000061035156, 2.611999988555908, 5.287600040435791, 0.9437000155448914, 0.002099999925121665, 4.808700084686279, 1.1521999835968018, 0.0027000000700354576, 5.877399921417236, 0.8068000078201294, -1.2010999917984009, 4.117499828338623, 0.9405999779701233, -2.505000114440918, 4.816800117492676, 0.8187000155448914, -3.368000030517578, 4.144499778747559, 0.1873999983072281, -2.6152000427246094, 5.6128997802734375, 1.9291000366210938, -2.6101999282836914, 5.290800094604492, 0.5378000140190125, -1.1627999544143677, 2.7416000366210938, 0.4253999888896942, -2.097899913787842, 2.1754000186920166 ]

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

-254.3872

null

PW91D

kJ/mol

null

-308.385904

kJ/mol

MOPAC_2397/PM7_reference

GeN4F(-) (BEGLII)

2,397

-1

1

[O]c1ccccc1O[Ge-]1(F)Oc2c(O1)cccc2

3.1.0

[O-]c1ccccc1O[Ge]1(F)Oc2ccccc2O1

2024.03.5

C1=CC=C2C(=C1)O[Ge](OC3=C(C=CC=C3)[O])(O2)F

20240905

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

GeN4F(-) (BEGLII) H=-278.1 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 ]

[ 32, 9, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ge", "F", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.38510000705719, 0, 0, -0.1776999980211258, 0, -1.813099980354309, -0.17080000042915344, 0.00039999998989515007, 1.8149000406265259, -0.696399986743927, 1.649899959564209, 0.041200000792741776, -0.6930999755859375, -1.6512000560760498, -0.03700000047683716, -0.660099983215332, 1.1466000080108643, -2.2291998863220215, -0.9592000246047974, 2.0871999263763428, -1.1757999658584595, -1.4845000505447388, 3.329900026321411, -1.4651000499725342, -1.711899995803833, 3.6526999473571777, -2.817699909210205, -1.423699975013733, 2.7532999515533447, -3.8294999599456787, -0.8928999900817871, 1.479699969291687, -3.550800085067749, -0.6477000117301941, -1.1473000049591064, 2.233099937438965, -0.9484999775886536, -2.0892999172210693, 1.1813000440597534, -1.4680999517440796, -3.333699941635132, 1.4730000495910645, -1.6878999471664429, -3.657099962234497, 2.82669997215271, -1.3982000350952148, -2.7567999362945557, 3.8371999263763428, -0.8730999827384949, -1.4811999797821045, 3.555799961090088, -1.711400032043457, 4.034599781036377, -0.6783000230789185, -2.121000051498413, 4.626399993896484, -3.0576999187469482, -1.607300043106079, 3.0243000984191895, -4.86269998550415, -0.6729000210762024, 0.7810999751091003, -4.344200134277344, -1.6957999467849731, -4.03980016708374, 0.6876000165939331, -2.0917000770568848, -4.632500171661377, 3.0687999725341797, -1.575600028038025, -3.0285000801086426, 4.871300220489502, -0.6520000100135803, -0.7818999886512756, 4.348299980163574 ]

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

-1,163.5704

null

PW91D

kJ/mol

null

-1,164.942752

kJ/mol

MOPAC_2398/PM7_reference

GeNO3F (GAQMEQ)

2,398

0

1

F[Ge]12OCCN(CCO1)CCO2

3.1.0

F[Ge]12OCCN(CCO1)CCO2

2024.03.5

C1CO[Ge]2(OCCN1CCO2)F

20240905

[ "PM7" ]

GeNO3F (GAQMEQ) H=-215.3 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 ]

[ 32, 9, 8, 7, 6, 6, 8, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

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

[ 0, 0, 0, 1.4012999534606934, 0, 0, -0.20960000157356262, 0, -1.722499966621399, -2.2053000926971436, -0.0024999999441206455, -0.004999999888241291, -2.595900058746338, 1.2685999870300293, 0.6470999717712402, -1.388200044631958, 1.6786999702453613, 1.5520000457763672, -0.2150000035762787, 1.4888999462127686, 0.8647000193595886, -0.2143000066280365, -1.4904999732971191, 0.8618000149726868, -1.382200002670288, -2.1875, 0.6761000156402588, -2.5945000648498535, -1.2039999961853027, 0.7688999772071838, -1.3640999794006348, 1.6038000583648682, -2.204699993133545, -2.749000072479248, 2.061000108718872, -0.1152999997138977, -1.420699954032898, 2.7614998817443848, 1.7827999591827393, -1.3605999946594238, -2.7026000022888184, -0.3034999966621399, -2.753499984741211, -0.9405999779701233, 1.8356000185012817, -1.409000039100647, 0.14720000326633453, -3.289099931716919, -2.748800039291382, -1.129699945449829, -1.7374999523162842, -3.5199999809265137, 0.47870001196861267, -1.6589000225067139, -1.3730000257492065, 1.0887999534606934, 2.488600015640259, -1.4148999452590942, -2.9296000003814697, 1.497499942779541, -3.52620005607605, 1.1871999502182007, 1.2344000339508057, -3.5216000080108643, -1.6756000518798828, 0.4011000096797943, -1.3801000118255615, 0.4973999857902527, -2.2388999462127686, -2.592099905014038, -0.0737999975681305, -1.432800054550171 ]

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

-900.8152

null

PW91D

kJ/mol

null

-926.709976

kJ/mol

MOPAC_2399/PM7_reference

GeO2I (IACGER)

2,399

0

1

I[Ge]1O[C](C)C=C(O1)C

3.1.0

CC1=C[C-](C)O[GeH](I)O1

2024.03.5

CC1=C[C](C)O[Ge](O1)I

20240905

[ "PM7" ]

GeO2I (IACGER) H=-108.6 HR=PW91D

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

[ 32, 53, 8, 8, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.4577999114990234, 0, 0, -0.3231000006198883, 0, -1.8301000595092773, -0.32749998569488525, -1.826799988746643, -0.053199999034404755, -0.49619999527931213, -0.45080000162124634, -4.1082000732421875, -0.4146000146865845, -0.9146000146865845, -2.6903998851776123, -0.4571000039577484, -2.2672998905181885, -2.33270001411438, -0.4106999933719635, -2.6626999378204346, -0.9897000193595886, -0.4648999869823456, -4.097400188446045, -0.5770000219345093, -0.43320000171661377, -1.2741999626159668, -4.83050012588501, 0.31200000643730164, 0.2653999924659729, -4.33489990234375, -1.442199945449829, 0.08669999986886978, -4.285999774932861, -0.5285000205039978, -3.0211000442504883, -3.1041998863220215, -1.274999976158142, -4.638700008392334, -1.0846999883651733, -0.6144999861717224, -4.2052998542785645, 0.5098999738693237, 0.48069998621940613, -4.606500148773193, -0.824999988079071 ]

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

-454.3824

null

PW91D

kJ/mol

null

-585.852048

kJ/mol

MOPAC_2400/PM7_reference

GeO3Br (BUWCUR)

2,400

0

1

C1C[N]23[Ge](O1)(OCC3)OCC2.[Br]

3.1.0

Br.C1C[N+]23CCO[Ge]2(O1)OCC3

2024.03.5

C1CO[Ge]23[N]1(CCO2)CCO3.[Br]

20240905

[ "PM7" ]

GeO3Br (BUWCUR) H=-162.9 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 ]

[ 35, 32, 8, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8 ]

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

[ 0, 0, 0, 2.29229998588562, 0, 0, 2.4272000789642334, 0, 1.7085000276565552, 4.40880012512207, -0.0010000000474974513, 0.0010999999940395355, 3.647900104522705, -0.19779999554157257, 2.3087000846862793, 4.799200057983398, 0.32339999079704285, 1.3934999704360962, 3.649199962615967, -1.9017000198364258, -1.3219000101089478, 4.800600051879883, -1.368899941444397, -0.41350001096725464, 3.6510000228881836, 2.096299886703491, -0.9825000166893005, 4.801400184631348, 1.0419000387191772, -0.9757999777793884, 3.7599000930786133, -1.279099941253662, 2.5185000896453857, 3.6084001064300537, 0.37389999628067017, 3.2567999362945557, 4.882400035858154, 1.4244999885559082, 1.5166000127792358, 5.7692999839782715, -0.1177000030875206, 1.6826000213623047, 3.762399911880493, -1.545799970626831, -2.364300012588501, 3.609499931335449, -3.0085999965667725, -1.29830002784729, 5.7708001136779785, -1.3977999687194824, -0.9397000074386597, 4.883999824523926, -2.0255000591278076, 0.47920000553131104, 3.612299919128418, 2.6308000087738037, -1.9520000219345093, 3.7632999420166016, 2.8192999362945557, -0.1517000049352646, 4.883500099182129, 0.597599983215332, -1.9910000562667847, 5.771999835968018, 1.511199951171875, -0.7379999756813049, 2.428100109100342, -1.4797999858856201, -0.8532000184059143, 2.42930006980896, 1.479699969291687, -0.8537999987602234 ]

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

-681.5736

null

PW91D

kJ/mol

null

-724.656248

kJ/mol