molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_1201/PM7_reference

Acetyl iodide

1,201

0

1

CC(=O)I

3.1.0

CC(=O)I

2024.03.5

CC(=O)I

20240905

[ "PULAY", "PM7" ]

Acetyl iodide H=-30.2 HR=CATCH

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

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

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

[ 0, 0, 0, 1.4824999570846558, 0, 0, 1.9063999652862549, 0, 1.0187000036239624, 1.878000020980835, -0.8960999846458435, -0.5127000212669373, 1.9021999835968018, 0.8784999847412109, -0.5196999907493591, -0.7113000154495239, -0.8166000247001648, -0.48899999260902405, -0.9083999991416931, 1.7266000509262085, 1.0299999713897705 ]

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

-126.3568

null

CATCH

kJ/mol

null

-113.332008

kJ/mol

MOPAC_1202/PM7_reference

Acetyl-urea

1,202

0

1

CC(=O)NC(=O)N

3.1.0

CC(=O)NC(N)=O

2024.03.5

CC(=O)NC(=O)N

20240905

[ "PM7" ]

Acetyl-urea H=-105.6 HR=NIST

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

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

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

[ -0.008200000040233135, -0.009399999864399433, 0.0006000000284984708, 1.4532999992370605, 0.2554999887943268, -0.0005000000237487257, 1.9628000259399414, 1.3523000478744507, 0.007600000128149986, 2.3652000427246094, -0.8341000080108643, -0.010200000368058681, 1.9825999736785889, -2.188800096511841, -0.01940000057220459, 0.824400007724762, -2.553499937057495, -0.018799999728798866, 3.0274999141693115, -3.0989999771118164, -0.028300000354647636, -0.32269999384880066, -0.6078000068664551, 0.8743000030517578, -0.3255999982357025, -0.5956000089645386, -0.8802000284194946, -0.5787000060081482, 0.9327999949455261, 0.00800000037997961, 3.3533999919891357, -0.5841000080108643, -0.010499999858438969, 3.98799991607666, -2.844399929046631, -0.03009999915957451, 2.812299966812134, -4.077700138092041, -0.03519999980926514 ]

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

-441.8304

null

NIST

kJ/mol

null

-422.496136

kJ/mol

MOPAC_1203/PM7_reference

Acetylacetone

1,203

0

1

CC(=O)CC(=O)C

3.1.0

CC(=O)CC(C)=O

2024.03.5

CC(=O)CC(=O)C

20240905

[ "PULAY", "PM7" ]

Acetylacetone H=-91.9 HR=NIST I=9.15 IR=LLNBS82

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

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

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

[ -0.006099999882280827, 0.03830000013113022, 0.5220999717712402, 1.4566999673843384, -0.13819999992847443, 0.2874000072479248, 2.3269999027252197, 1.1044000387191772, 0.36820000410079956, 2.521199941635132, 1.523300051689148, 1.8069000244140625, 3.9112000465393066, 1.899399995803833, 2.2130000591278076, 3.9351999759674072, 2.285799980163574, 3.2446999549865723, 4.336999893188477, 2.672800064086914, 1.5611000061035156, 4.585999965667725, 1.0303000211715698, 2.1791000366210938, 1.5954999923706055, 1.5633000135421753, 2.5768001079559326, 1.8575999736785889, 1.9375, -0.1941000074148178, 3.2985999584198, 0.9086999893188477, -0.13259999454021454, 1.9555000066757202, -1.2041000127792358, 0.03350000083446503, -0.46619999408721924, 0.7045999765396118, -0.21799999475479126, -0.1949000060558319, 0.4819999933242798, 1.5176000595092773, -0.5414999723434448, -0.9225999712944031, 0.48559999465942383 ]

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

-384.5096

null

NIST

kJ/mol

9.15

null

LLNBS82

eV

null

-401.279072

kJ/mol

MOPAC_1204/PM7_reference

Acetylene

1,204

0

1

C#C

3.1.0

C#C

2024.03.5

C#C

20240905

[ "SYMMETRY", "PM7" ]

Acetylene I=11.40 IR=LLNBS82 HR=C&P1970 H=54.34 S=48.01 CP=10.52

[ 1, 2, 3, 4 ]

[ 6, 6, 1, 1 ]

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

[ 2, 0, 0, 2, 1.2086999416351318, 0, 2, 2.23799991607666, 0, 2, -1.0292999744415283, 0 ]

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

227.35856

null

C&P1970

kJ/mol

11.4

null

LLNBS82

eV

200.87384

J/mol/K

44.01568

J/mol/K

null

239.061208

kJ/mol

MOPAC_1205/PM7_reference

Acridine

1,205

0

1

c1ccc2c(c1)nc1c(c2)cccc1

3.1.0

c1ccc2nc3ccccc3cc2c1

2024.03.5

C1=CC2=CC3=C(C=CC=C3)N=C2C=C1

20240905

[ "PM7" ]

Acridine H=65.46 HR=NIST

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

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

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

[ 0, 0, 0, 1.3603999614715576, 0, 0, 2.093100070953369, 0, 1.229099988937378, 1.4450000524520874, 0, 2.427299976348877, 0.014299999922513962, 0, 2.4786999225616455, -0.7185999751091003, 0.00019999999494757503, 1.2483999729156494, -2.0662999153137207, 0.00039999998989515007, 1.2110999822616577, -2.752000093460083, 0.0006000000284984708, 2.371999979019165, -2.0999999046325684, 0.00039999998989515007, 3.6470999717712402, -0.7041000127792358, 0.0003000000142492354, 3.676100015640259, -4.191500186920166, 0.0008999999845400453, 2.3160998821258545, -4.91480016708374, 0.0012000000569969416, 3.4681999683380127, -4.263999938964844, 0.0010000000474974513, 4.742499828338623, -2.9047999382019043, 0.0007999999797903001, 4.831200122833252, -0.5878000259399414, -0.00009999999747378752, -0.9189000129699707, 1.9222999811172485, 0, -0.9334999918937683, 3.1807000637054443, -0.00009999999747378752, 1.1777000427246094, 1.992900013923645, -0.00009999999747378752, 3.368499994277954, -0.17649999260902405, 0.00039999998989515007, 4.63040018081665, -4.656499862670898, 0.0007999999797903001, 1.3293999433517456, -6.004199981689453, 0.00139999995008111, 3.447700023651123, -4.886300086975098, 0.0013000000035390258, 5.636000156402588, -2.3989999294281006, 0.0006000000284984708, 5.79580020904541 ]

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

273.88464

null

NIST

kJ/mol

null

299.976064

kJ/mol

MOPAC_1206/PM7_reference

Acrolein

1,206

0

1

C=CC=O

3.1.0

C=CC=O

2024.03.5

C=CC=O

20240905

[ "PM7" ]

Acrolein I=10.11 IR=LLNBS82 DR=NLM1967 D=3.12

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

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

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

[ 0, 0, 0, 1.3345999717712402, 0, 0, 2.0973000526428223, 0, 1.264799952507019, 1.5570000410079956, 0, 2.3468000888824463, 3.1937999725341797, 0, 1.1974999904632568, 1.9214999675750732, 0, -0.9150000214576721, -0.6021999716758728, 0, -0.8978000283241272, -0.5877000093460083, 0, 0.9139000177383423 ]

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

null

10.11

null

LLNBS82

eV

null

3.12

NLM1967

D

-62.734896

kJ/mol

MOPAC_1207/PM7_reference

Acrylamine

1,207

0

1

NC(=O)C=C

3.1.0

C=CC(N)=O

2024.03.5

C=CC(=O)N

20240905

[ "PM7" ]

Acrylamine H=-31.12 HR=NIST

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

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

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

[ 0, 0, 0, 1.2158000469207764, 0, 0, 2.050600051879883, 0, 1.2239999771118164, 1.4681999683380127, 0.0010999999940395355, 2.423799991607666, 1.8832000494003296, 0, -1.215000033378601, 3.128499984741211, -0.0008999999845400453, 1.0891000032424927, 0.38850000500679016, 0.0020000000949949026, 2.5534000396728516, 2.0164999961853027, 0.0010999999940395355, 3.355600118637085, 2.8719000816345215, 0, -1.2970000505447388, 1.357100009918213, 0, -2.0659000873565674 ]

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

-130.20608

null

NIST

kJ/mol

null

-126.478136

kJ/mol

MOPAC_1208/PM7_reference

Acrylonitrile

1,208

0

1

C=CC#N

3.1.0

C=CC#N

2024.03.5

C=CC#N

20240905

[ "PM7" ]

Acrylonitrile I=10.91 IR=LLNBS82 D=3.87 H=44.1 HR=C&P1970 DR=NLM1967

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

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

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

[ 0, 0, 0, 1.3353999853134155, 0, 0, 1.9321000576019287, 0, 0.920199990272522, -0.5900999903678894, 0, 0.9079999923706055, -0.6035000085830688, 0, -0.8992000222206116, 2.08870005607605, 0.0003000000142492354, -1.2050000429153442, 2.7111001014709473, 0.0008999999845400453, -2.1810998916625977 ]

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

184.5144

null

C&P1970

kJ/mol

10.91

null

LLNBS82

eV

null

3.87

NLM1967

D

183.066736

kJ/mol

MOPAC_1209/PM7_reference

Adamantane

1,209

0

1

C1C2CC3CC1CC(C2)C3

3.1.0

C1C2CC3CC1CC(C2)C3

2024.03.5

C1C2CC3CC1CC(C2)C3

20240905

[ "PM7" ]

Adamantane HR=MRBS7071 H=-31.9 I=9.6 IR=LLNBS82

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

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

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

[ 0, 0, 0, 2.5172998905181885, 0, 0, 1.2582999467849731, 0, 2.180000066757202, 1.2587000131607056, -2.0553998947143555, 0.7267000079154968, 0.001500000013038516, -1.5405000448226929, 0.0006000000284984708, 2.5160000324249268, -1.5405000448226929, 0.0007999999797903001, 2.5157999992370605, 0.5128999948501587, 1.4527000188827515, 0.0010000000474974513, 0.5126000046730042, 1.4527000188827515, 1.2585999965667725, -1.5404000282287598, 2.1786999702453613, 1.2589000463485718, 0.5131000280380249, -0.7254999876022339, 2.142199993133545, -1.9221999645233154, 2.718400001525879, 0.3750999867916107, -1.9223999977111816, 2.7183001041412354, 1.2591999769210815, 0.1737000048160553, -1.7755000591278076, 1.2592999935150146, 1.6161999702453613, -0.7551000118255615, -0.02419999986886978, -1.9220999479293823, -1.034500002861023, -0.9079999923706055, -1.9220000505447388, 0.49559998512268066, 3.425100088119507, -1.9221999645233154, 0.49630001187324524, 2.5420000553131104, -1.9221999645233154, -1.0341999530792236, 3.424999952316284, 0.17319999635219574, 1.9776999950408936, 2.541599988937378, 1.6159000396728516, 1.4673000574111938, -0.024800000712275505, 1.6155999898910522, 1.4678000211715698, -0.90829998254776, 0.1728000044822693, 1.9774999618530273, -0.907800018787384, 0.3709000051021576, -0.5245000123977661, 3.4251999855041504, 0.37119999527931213, -0.5238999724388123, 1.2587000131607056, 0.37040001153945923, 3.2284998893737793, 1.2587000131607056, -3.1675000190734863, 0.7272999882698059 ]

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

-133.4696

null

MRBS7071

kJ/mol

9.6

null

LLNBS82

eV

null

-119.817208

kJ/mol

MOPAC_1210/PM7_reference

Adenine

1,210

0

1

Nc1ncnc2c1nc[nH]2

3.1.0

Nc1ncnc2[nH]cnc12

2024.03.5

C1=NC2=C(N1)N=CN=C2N

20240905

[ "PM7" ]

Adenine H=0 HR=REF

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

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

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

[ 0, 0, 0, 1.420699954032898, 0, 0, 2.057300090789795, 0, 1.2884999513626099, 1.3976999521255493, -0.0027000000700354576, 2.474400043487549, 0.054099999368190765, -0.006000000052154064, 2.352099895477295, -0.6592000126838684, -0.0044999998062849045, 1.1978000402450562, 2.393399953842163, 0.00139999995008111, -0.9958000183105469, 3.568700075149536, 0.0024999999441206455, -0.3714999854564667, 3.4209001064300537, 0.0017999999690800905, 1.0399999618530273, -0.7423999905586243, 0.01080000028014183, -1.1366000175476074, 4.539299964904785, 0.003800000064074993, -0.8434000015258789, 4.138400077819824, 0.002300000051036477, 1.7325999736785889, -1.743299961090088, 0.00039999998989515007, -1.0914000272750854, -0.29330000281333923, -0.002400000113993883, -2.0322999954223633, -0.5342000126838684, -0.009100000374019146, 3.287400007247925 ]

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

0

null

REF

kJ/mol

null

270.491416

kJ/mol

MOPAC_1211/PM7_reference

Ag(I)(NH3)4

1,211

1

[NH3][Ag+]([NH3])([NH3])[NH3]

3.1.0

[NH3+][Ag]([NH3+])([NH3+])[NH3+]

2024.03.5

[NH3][Ag]([NH3])([NH3])[NH3]

20240905

[ "CHARGE=1", "PM7" ]

Ag(I)(NH3)4 H=109.1 HR=PW91D NOSCALE

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

[ 47, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ag", "N", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.35479998588562, 0, 0, -0.7508999705314636, 0, -2.2307000160217285, -0.7263000011444092, 1.970900058746338, 1.0670000314712524, -0.8392000198364258, -1.8672000169754028, 1.1568000316619873, 2.763200044631958, 0.8353999853134155, -0.40959998965263367, 2.765199899673462, -0.7723000049591064, -0.517300009727478, -1.7021000385284424, -2.2353999614715576, 0.7662000060081482, -1.052299976348877, -1.6835999488830566, 2.13319993019104, -0.14669999480247498, -0.5149000287055969, -2.8650999069213867, -1.6714999675750732, -0.4117000102996826, -2.3545000553131104, -1.6859999895095825, 2.224100112915039, 0.849399983882904, -0.17829999327659607, 2.7918999195098877, 0.8259999752044678, 2.7623000144958496, -0.0617000013589859, 0.9289000034332275, -0.8235999941825867, 0.9290000200271606, -2.636199951171875, -0.6917999982833862, 1.9225000143051147, 2.0813000202178955, -0.20200000703334808, -2.658799886703491, 1.1729999780654907 ]

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

456.4744

null

PW91D

kJ/mol

null

508.360184

kJ/mol

MOPAC_1212/PM7_reference

Al(III)(H2O)4(OH)2

1,212

1

O[Al+]O.O.O.O.O

3.1.0

O.O.O.O.O[AlH2-]O

2024.03.5

O.O.O.O.O[Al]O

20240905

[ "CHARGE=1", "PM7" ]

Al(III)(H2O)4(OH)2 H=-256.8 HR=PW91D

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

[ 13, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.7558000087738037, 0, 0, -0.003800000064074993, 0, -2.0439999103546143, 0.0031999999191612005, -2.043299913406372, -0.009399999864399433, 0.012900000438094139, 0.003700000001117587, 2.04229998588562, -0.014000000432133675, 2.04229998588562, -0.0005000000237487257, -1.7556999921798706, -0.000699999975040555, 0.0032999999821186066, 2.6503000259399414, -0.0031999999191612005, -0.003000000026077032, -2.649899959564209, 0.003800000064074993, 0.009600000455975533, 0.8033000230789185, -2.173099994659424, 0.5983999967575073, -0.7871000170707703, -2.187299966812134, 0.6061999797821045, -0.8219000101089478, 2.174099922180176, -0.5963000059127808, 0.7681999802589417, 2.191800117492676, -0.6241999864578247, -0.8098999857902527, -0.6003000140190125, -2.1695001125335693, 0.7817000150680542, -0.625, -2.1758999824523926, 0.8212000131607056, 0.602400004863739, 2.1624999046325684, -0.7702000141143799, 0.6299999952316284, 2.1814000606536865 ]

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

-1,074.4512

null

PW91D

kJ/mol

null

-1,303.123536

kJ/mol

MOPAC_1213/PM7_reference

Al(III)(H2O)6

1,213

3

1

O.O.O.O.O.O.[Al+3]

3.1.0

O.O.O.O.O.O.[AlH6-3]

2024.03.5

O.O.O.O.O.O.[Al]

20240905

[ "CHARGE=3", "PM7" ]

Al(III)(H2O)6 H=319.2 HR=PW91D

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

[ 13, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9359999895095825, 0, 0, -0.00019999999494757503, 0, -1.9358999729156494, 0.0031999999191612005, -1.936400055885315, -0.014999999664723873, 0.0006000000284984708, 0.00039999998989515007, 1.9363000392913818, -0.005799999926239252, 1.9358999729156494, 0.01119999960064888, -1.9362000226974487, 0.00009999999747378752, 0.002300000051036477, 2.5211000442504883, -0.0007999999797903001, -0.8052999973297119, 2.518199920654297, 0.006599999964237213, 0.8073999881744385, -2.5199999809265137, -0.008799999952316284, -0.8037999868392944, -2.519700050354004, 0.0024999999441206455, 0.8087000250816345, 0.8122000098228455, -2.5162999629974365, -0.004399999976158142, -0.8001999855041504, -2.5236001014709473, -0.0010999999940395355, -0.816100001335144, 2.51419997215271, 0, 0.796500027179718, 2.5248000621795654, -0.00559999980032444, -0.0031999999191612005, -0.8098999857902527, -2.5151000022888184, -0.0017999999690800905, 0.8027999997138977, -2.5241000652313232, 0.0031999999191612005, 0.8097000122070312, 2.5160999298095703, 0.003000000026077032, -0.8027999997138977, 2.5237998962402344 ]

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

1,335.5328

null

PW91D

kJ/mol

null

1,193.720304

kJ/mol

MOPAC_1214/PM7_reference

Al(III)Br2N2 (BRMAAL)

1,214

0

1

C[N]1(C)[Al](Br)(Br)[N]([Al]1(Br)Br)(C)C

3.1.0

C[N+]1(C)[AlH+](Br)(Br)[N+](C)(C)[AlH+]1(Br)Br

2024.03.5

C[N]1(C)[Al]([N](C)(C)[Al]1(Br)Br)(Br)Br

20240905

[ "PULAY", "PM7" ]

Al(III)Br2N2 (BRMAAL) H=-225.7 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 ]

[ 13, 13, 35, 7, 6, 7, 6, 6, 6, 35, 35, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 35 ]

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

[ 0, 0, 0, 2.9988999366760254, 0, 0, -1.2039999961853027, 1.79830002784729, 0, 1.4972000122070312, 0.010700000450015068, -1.3329999446868896, 1.4996000528335571, -1.190000057220459, -2.2558000087738037, 1.4993000030517578, 0.014600000344216824, 1.3324999809265137, 1.4901000261306763, 1.2515000104904175, -2.2047998905181885, 1.4917000532150269, 1.2555999755859375, 2.203700065612793, 1.4976999759674072, -1.1863000392913818, 2.2551000118255615, 4.151299953460693, -1.829300045967102, -0.00019999999494757503, 4.197199821472168, 1.7996000051498413, -0.004600000102072954, 0.6021999716758728, -1.2039999961853027, -2.9014999866485596, 1.516700029373169, -2.1419999599456787, -1.6856000423431396, 2.3835999965667725, -1.1841000318527222, -2.919800043106079, 0.597000002861023, 1.2802000045776367, -2.8559000492095947, 1.4912999868392944, 2.178999900817871, -1.5946999788284302, 2.3778998851776123, 1.284600019454956, -2.8626999855041504, 0.5960000157356262, 1.2857999801635742, 2.8510000705718994, 2.3770999908447266, 1.2877999544143677, 2.8652000427246094, 1.4975999593734741, 2.1816999912261963, 1.5922000408172607, 0.597599983215332, -1.1988999843597412, 2.8970000743865967, 2.378999948501587, -1.181399941444397, 2.9223999977111816, 1.5168999433517456, -2.137500047683716, 1.6837999820709229, -1.1675000190734863, -1.820199966430664, 0.0007999999797903001 ]

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

-944.3288

null

PW91D

kJ/mol

null

-611.57528

kJ/mol

MOPAC_1215/PM7_reference

Al(III)C2I2(-) (CSIMAL)

1,215

-1

1

C[Al-](I)(I)C

3.1.0

C[AlH+](C)(I)I

2024.03.5

C[Al](C)(I)I

20240905

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

Al(III)C2I2(-) (CSIMAL) H=-116.5 HR=PW91D

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

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

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

[ 0, 0, 0, 2.5826001167297363, 0, 0, -0.6938999891281128, 0, -2.504300117492676, -0.5019000172615051, -1.8639999628067017, 0.7541999816894531, -0.8751999735832214, 1.6957000494003296, 0.7871000170707703, -0.03610000014305115, -2.0129001140594482, 1.7107000350952148, -1.5264999866485596, -2.1582000255584717, 0.6815000176429749, 0.13410000503063202, -2.17330002784729, -0.11580000072717667, -1.7884000539779663, 1.0865999460220337, 0.5551000237464905, -0.7962999939918518, 2.6175999641418457, 0.2531000077724457, -0.6273000240325928, 1.729699969291687, 1.8341000080108643 ]

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

-487.436

null

PW91D

kJ/mol

null

-540.116744

kJ/mol

MOPAC_1216/PM7_reference

Al(III)C3I(-) (MAIMAL)

1,216

-1

1

[I-][Al](C)(C)C

3.1.0

C[AlH+](C)(C)I

2024.03.5

C[Al](C)(C)I

20240905

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

Al(III)C3I(-) (MAIMAL) H=-90.8 HR=PW91D

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

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

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

[ 0.18469999730587006, 0.0008999999845400453, -0.00009999999747378752, 2.8929998874664307, 0.0010000000474974513, -0.00039999998989515007, 3.2249999046325684, 2.0455000400543213, 0.00279999990016222, 3.2258999347686768, -1.027899980545044, 1.767199993133545, 3.2263998985290527, -1.0198999643325806, -1.7711999416351318, 4.0914998054504395, 2.647599935531616, 0.01119999960064888, 2.6387999057769775, 2.025599956512451, -0.935699999332428, 2.603600025177002, 2.0511999130249023, 0.9158999919891357, 4.10099983215332, -1.3284000158309937, 2.274600028991699, 2.6085000038146973, -1.826200008392334, 1.3216999769210815, 2.6377999782562256, -0.210999995470047, 2.2251999378204346, 4.093999862670898, -1.3141000270843506, -2.295599937438965, 2.6059000492095947, -0.2320999950170517, -2.2325000762939453, 2.6403000354766846, -1.822100043296814, -1.2835999727249146 ]

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

-379.9072

null

PW91D

kJ/mol

null

-455.80496

kJ/mol

MOPAC_1217/PM7_reference

Al(III)C3N (ANTMAL)

1,217

0

1

C[C][N][Al](C)(C)C

3.1.0

C[C-2][N-][AlH+](C)(C)C

2024.03.5

C[C][N][Al](C)(C)C

20240905

[ "PM7" ]

Al(III)C3N (ANTMAL) H=-7.1 HR=PW91D

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

[ 13, 6, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6 ]

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

[ 0, 0, 0, 2.0494000911712646, 0, 0, -0.41749998927116394, 0, -1.923200011253357, -0.8980000019073486, 1.746000051498413, 0.59170001745224, -0.12460000067949295, -0.039000000804662704, -5.084000110626221, -1.735700011253357, -0.7081000208854675, -4.724800109863281, -1.4831000566482544, 1.0542999505996704, -4.722599983215332, 1.8286999464035034, -0.0364999994635582, 1.1028000116348267, 2.9230000972747803, -0.492900013923645, -0.3264000117778778, 1.8480000495910645, 1.0240000486373901, -0.40860000252723694, -0.5228999853134155, -1.3113000392913818, 1.6073999404907227, -0.04800000041723251, -2.1522998809814453, 0.03449999913573265, -1.7932000160217285, -2.2855000495910645, 0.6665999889373779, -0.4287000000476837, 1.409000039100647, 1.5562000274658203, -1.8016999959945679, 1.1262999773025513, 0.35670000314712524, -0.9642999768257141, 2.7869999408721924, 0.4359000027179718, -0.6861000061035156, 0.039799999445676804, -3.045799970626831, -1.017300009727478, 0.0877000018954277, -4.436800003051758, -0.896399974822998, -1.7311999797821045, 0.6335999965667725 ]

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

-29.7064

null

PW91D

kJ/mol

null

-47.701784

kJ/mol

MOPAC_1218/PM7_reference

Al(III)C3N (LINZOX)

1,218

0

1

C[Al]([NH3])(C)C

3.1.0

C[AlH+](C)(C)[NH3+]

2024.03.5

C[Al](C)(C)[NH3]

20240905

[ "PM7" ]

Al(III)C3N (LINZOX) H=-56.7 HR=PW91D

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

[ 13, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9470000267028809, 0, 0, -0.5196999907493591, 0, -2.014699935913086, -0.51910001039505, -1.7462999820709229, 1.00600004196167, 2.26200008392334, 0, 0.9782000184059143, 2.2620999813079834, -0.8471999764442444, -0.4887999892234802, -1.5372999906539917, 0.005900000222027302, -1.5434000492095947, -0.29420000314712524, 0.8952000141143799, -2.5573999881744385, -1.5369000434875488, -1.3431999683380127, 0.7634000182151794, -0.2897999882698059, -2.6614999771118164, 0.4991999864578247, -0.296099990606308, -1.7359000444412231, 2.0543999671936035, 2.2623000144958496, 0.847000002861023, -0.48910000920295715, -0.29319998621940613, -0.9146999716758728, -2.5260000228881836, -0.5198000073432922, 1.7372000217437744, 1.020900011062622, -1.5374000072479248, 1.3258999586105347, 0.791100025177002, -0.30410000681877136, 2.654099941253662, 0.5109000205993652, -0.2833000123500824, 1.7283999919891357, 2.0660998821258545 ]

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

-237.2328

null

PW91D

kJ/mol

null

-146.83748

kJ/mol

MOPAC_1219/PM7_reference

Al(III)C3O(-) (AACMAL)

1,219

-1

1

CC(=O)O[Al-](C)(C)C

3.1.0

CC(=O)O[AlH+](C)(C)C

2024.03.5

CC(=O)O[Al](C)(C)C

20240905

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

Al(III)C3O(-) (AACMAL) H=-189.2 HR=PW91D

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

[ 13, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 6, 6 ]

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

[ 0, 0, 0, 1.7990000247955322, 0, 0, -0.6859999895095825, 0, -1.9962999820709229, -0.9424999952316284, 1.6289000511169434, 0.9485999941825867, -0.6836000084877014, -1.7312999963760376, 0.9940000176429749, 2.3440001010894775, -2.589900016784668, -0.5008999705314636, 2.3001999855041504, -1.6806000471115112, -2.0143001079559326, 3.8712000846862793, -2.1856000423431396, -1.3291000127792358, -1.7304999828338623, 0.049800001084804535, -1.7043999433517456, -0.2500999867916107, 0.932699978351593, -2.3173999786376953, -0.3869999945163727, -0.8751000165939331, -2.526099920272827, -0.5414999723434448, 1.4940999746322632, 1.941100001335144, -0.501800000667572, 2.4228999614715576, 0.3646000027656555, -2.0002999305725098, 1.5002000331878662, 0.8452000021934509, -0.20630000531673431, -1.558899998664856, 1.9464000463485718, -0.43459999561309814, -2.63700008392334, 0.492900013923645, -1.720900058746338, -1.412500023841858, 0.9329000115394592, 3.9925999641418457, -0.00019999999494757503, -0.00009999999747378752, 2.870800018310547, -1.8198000192642212, -1.0842000246047974, 2.9416000843048096, -0.5217000246047974, -0.3102000057697296 ]

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

-791.6128

null

PW91D

kJ/mol

null

-864.527368

kJ/mol

MOPAC_1220/PM7_reference

Al(III)C4(-) (CUVMAH)

1,220

-1

1

C[Al-](C)(C)C

3.1.0

C[AlH+](C)(C)C

2024.03.5

C[Al](C)(C)C

20240905

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

Al(III)C4(-) (CUVMAH) H=-56.5 HR=PW91D

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

[ 13, 6, 6, 1, 1, 1, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1147000789642334, 0, 0, -0.7045999765396118, 0, -1.993899941444397, 2.3185999393463135, -0.9315000176429749, -0.4966999888420105, 2.3199000358581543, 0.8959000110626221, -0.557699978351593, -0.2786000072956085, 0.9157999753952026, -2.362299919128418, -0.2718000113964081, -0.9125000238418579, -2.362499952316284, -0.7067000269889832, 1.7240999937057495, 0.9995999932289124, -0.7038999795913696, -1.7288000583648682, 0.9940000176429749, 2.3189001083374023, 0.034699998795986176, 1.0549999475479126, -1.767899990081787, -0.004000000189989805, -1.8351999521255493, -1.7697999477386475, 1.586400032043457, 0.9169999957084656, -0.2800999879837036, 1.5836000442504883, 1.9765000343322754, -0.27549999952316284, 2.502000093460083, 0.39559999108314514, -0.27810001373291016, -1.59089994430542, 1.97160005569458, -0.27090001106262207, -2.5037999153137207, 0.38760000467300415, -1.767199993133545, -1.5936000347137451, 0.9110999703407288 ]

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

-236.396

null

PW91D

kJ/mol

null

-336.075616

kJ/mol

MOPAC_1221/PM7_reference

Al(III)CCl3 (MALCLD)

1,221

0

1

C[Al](Cl)(Cl)Cl.C[Al]Cl

3.1.0

C[AlH+](Cl)(Cl)Cl.C[AlH2-]Cl

2024.03.5

C[Al]Cl.C[Al](Cl)(Cl)Cl

20240905

[ "PM7" ]

Al(III)CCl3 (MALCLD) H=-237.9 HR=PW91D

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

[ 13, 13, 17, 6, 17, 17, 6, 1, 1, 1, 1, 1, 1, 17 ]

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

[ 0, 0, 0, 3.1454999446868896, 0, 0, 1.5729000568389893, 0, -1.5599000453948975, -1.0390000343322754, -1.7177000045776367, -0.11879999935626984, 1.5743000507354736, -0.22210000455379486, 1.5437999963760376, 4.2565999031066895, -1.6749000549316406, -0.11410000175237656, 3.8199000358581543, 1.892799973487854, 0.1306000053882599, -1.4572999477386475, -1.1269999742507935, -1.0017000436782837, -1.4282000064849854, -1.2716000080108643, 0.8579999804496765, -1.0635000467300415, -2.7736001014709473, -0.2003999948501587, 3.5931999683380127, 2.926300048828125, 0.1931000053882599, 4.3221001625061035, 1.4214999675750732, 1.0369999408721924, 4.33650016784668, 1.5425000190734863, -0.8220999836921692, -0.79830002784729, 1.8486000299453735, 0.13670000433921814 ]

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

-995.3736

null

PW91D

kJ/mol

null

-1,008.649432

kJ/mol

MOPAC_1222/PM7_reference

Al(III)Cl2N2 (MADALC10)

1,222

0

1

C[N]1(C)[Al](Cl)(Cl)[N]([Al]1(Cl)Cl)(C)C

3.1.0

C[N+]1(C)[AlH+](Cl)(Cl)[N+](C)(C)[AlH+]1(Cl)Cl

2024.03.5

C[N]1(C)[Al]([N](C)(C)[Al]1(Cl)Cl)(Cl)Cl

20240905

[ "PULAY", "PM7" ]

Al(III)Cl2N2 (MADALC10) H=-281.0 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 ]

[ 13, 13, 17, 7, 6, 7, 6, 6, 6, 17, 17, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 17 ]

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

[ 0, 0, 0, 2.968100070953369, 0, 0, -1.0771000385284424, 0, -1.756700038909912, 1.4843000173568726, -1.3228000402450562, -0.00559999980032444, 1.4938000440597534, -2.1970999240875244, 1.2343000173568726, 1.4838999509811401, 1.32260000705719, 0.002099999925121665, 1.4859000444412231, -2.2083001136779785, -1.2360999584197998, 1.4946999549865723, 2.192699909210205, -1.2410000562667847, 1.4845000505447388, 2.2119998931884766, 1.229699969291687, 4.042900085449219, 0.006500000134110451, 1.7585999965667725, 4.054100036621094, -0.006899999920278788, -1.7513999938964844, 0.6129000186920166, -2.865299940109253, 1.2596999406814575, 1.4754999876022339, -1.5816999673843384, 2.1621999740600586, 2.397700071334839, -2.833199977874756, 1.2714999914169312, 0.6001999974250793, -2.870300054550171, -1.2547999620437622, 1.4716999530792236, -1.6013000011444092, -2.1691999435424805, 2.3852999210357666, -2.8510000705718994, -1.2684999704360962, 0.609000027179718, 2.854099988937378, -1.2746000289916992, 2.394200086593628, 2.8352999687194824, -1.2747999429702759, 1.4878000020980835, 1.5734000205993652, -2.1665000915527344, 0.6049000024795532, 2.882200002670288, 1.2395000457763672, 2.3896000385284424, 2.8464999198913574, 1.2669999599456787, 1.4586000442504883, 1.6081000566482544, 2.1644999980926514, -1.0758999586105347, -0.002099999925121665, 1.757099986076355 ]

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

-1,175.704

null

PW91D

kJ/mol

null

-956.642312

kJ/mol

MOPAC_1223/PM7_reference

Al(III)Cl3N (CMAMAL01)

1,223

0

1

C[N]([Al](Cl)(Cl)Cl)(C)C

3.1.0

C[N+](C)(C)[AlH+](Cl)(Cl)Cl

2024.03.5

C[N](C)(C)[Al](Cl)(Cl)Cl

20240905

[ "PM7" ]

Al(III)Cl3N (CMAMAL01) H=-189.1 HR=PW91D

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

[ 13, 17, 17, 7, 6, 6, 1, 1, 1, 1, 1, 17, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 2.058300018310547, 0, 0, -0.9174000024795532, 0, -1.8437999486923218, -0.4099000096321106, 1.9297000169754028, 0.6412000060081482, -1.8967000246047974, 2.1454999446868896, 0.7213000059127808, 0.17550000548362732, 2.927000045776367, -0.321399986743927, -2.148699998855591, 3.1612000465393066, 1.0625, -2.3724000453948975, 1.9916000366210938, -0.2687000036239624, -0.012500000186264515, 3.964600086212158, -0.005900000222027302, -0.2551000118255615, 2.797800064086914, -1.3352999687194824, 1.2727999687194824, 2.792099952697754, -0.41110000014305115, -0.9107000231742859, -1.1028000116348267, 1.483199954032898, -2.363300085067749, 1.4257999658584595, 1.4244999885559082, 0.1898999959230423, 2.1579999923706055, 2.0020999908447266, -0.004600000102072954, 3.175600051879883, 2.373800039291382, -0.2231999933719635, 1.4421000480651855, 2.74180006980896, 1.288699984550476, 2.0083999633789062, 1.9795000553131104 ]

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

-791.1944

null

PW91D

kJ/mol

null

-710.472488

kJ/mol

MOPAC_1224/PM7_reference

Al(III)Cl4(-) (CALZUK)

1,224

-1

1

Cl[Al-](Cl)(Cl)Cl

3.1.0

Cl[AlH+](Cl)(Cl)Cl

2024.03.5

[Al](Cl)(Cl)(Cl)Cl

20240905

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

Al(III)Cl4(-) (CALZUK) H=-275.1 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 13, 17, 17, 17, 17 ]

[ "Al", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.0897998809814453, 0, 0, -0.6934000253677368, 0, -1.971500039100647, -0.6980999708175659, -1.7122000455856323, 0.9746999740600586, -0.6992999911308289, 1.6974999904632568, 0.9976999759674072 ]

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

-1,151.0184

null

PW91D

kJ/mol

null

-1,134.140144

kJ/mol

MOPAC_1225/PM7_reference

Al(III)F6(3-) (YAXXAW)

1,225

-3

1

F[Al-3](F)(F)(F)(F)F

3.1.0

null

2024.03.5

F[Al](F)(F)(F)(F)F

20240905

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

Al(III)F6(3-) (YAXXAW) H=-333.5 HR=PW91D

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

[ 13, 9, 9, 9, 9, 9, 9 ]

[ "Al", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.825700044631958, 0, 0, -0.0035000001080334187, 0, -1.825600028038025, -0.0015999999595806003, 1.825700044631958, -0.003100000089034438, 0.01510000042617321, -0.0026000000070780516, 1.825700044631958, -1.825600028038025, 0.00559999980032444, 0.00989999994635582, -0.00989999994635582, -1.825600028038025, -0.0035000001080334187 ]

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

-1,395.364

null

PW91D

kJ/mol

null

-1,604.781568

kJ/mol

MOPAC_1226/PM7_reference

Al(III)I2N2 (DIMAAL)

1,226

0

1

C[N]1(C)[Al](I)(I)[N]([Al]1(I)I)(C)C

3.1.0

C[N+]1(C)[AlH+](I)(I)[N+](C)(C)[AlH+]1(I)I

2024.03.5

C[N]1(C)[Al]([N](C)(C)[Al]1(I)I)(I)I

20240905

[ "PULAY", "PM7" ]

Al(III)I2N2 (DIMAAL) H=-147.3 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 ]

[ 13, 53, 53, 13, 7, 6, 6, 6, 53, 53, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6 ]

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

[ 0, 0, 0, 2.5641000270843506, 0, 0, -0.23149999976158142, 0, -2.5634000301361084, -2.0253000259399414, 0.14409999549388885, 2.1700000762939453, -0.22429999709129333, 0.7462999820709229, 1.8241000175476074, -1.1684000492095947, -2.0754001140594482, 0.5056999921798706, 0.78329998254776, 1.0839999914169312, 2.862499952316284, -0.7447999715805054, 2.050100088119507, 1.0707999467849731, -4.319499969482422, 1.156000018119812, 2.430799961090088, -1.8482999801635742, -1.2740000486373901, 4.2621002197265625, -2.859999895095825, -1.3339999914169312, -1.4212000370025635, -3.377500057220459, 0.2468000054359436, -0.7957000136375427, -3.88319993019104, -1.2646000385284424, 0.03150000050663948, -1.5312999486923218, -2.7613000869750977, -0.2872999906539917, -0.008999999612569809, -2.00600004196167, 0.3781999945640564, -1.3707000017166138, -2.563699960708618, 1.482699990272522, 1.5684000253677368, 1.7720999717712402, 2.497299909591675, 0.323199987411499, 1.5473999977111816, 3.756700038909912, 1.2892999649047852, 0.15219999849796295, 3.1982998847961426, -0.4171000123023987, 2.0481998920440674, -0.04320000112056732, -0.33219999074935913, 2.969599962234497, 1.5250999927520752, -1.886199951171875, 2.109299898147583, 1.1062999963760376, -1.8316999673843384, -0.6753000020980835, 0.3783000111579895, -3.0429999828338623, -0.7649999856948853, -0.49050000309944153 ]

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

-616.3032

null

PW91D

kJ/mol

null

-473.54512

kJ/mol

MOPAC_1227/PM7_reference

Al2O2, cation

1,227

1

2

[Al]O[Al][O+]

3.1.0

[O-][AlH2-]O[AlH4-2]

2024.03.5

[O][Al]O[Al]

20240905

[ "SHIFT=10", "CHARGE=1", "UHF", "PM7" ]

Al2O2, cation H=135.6 HR=JANAF86

[ 1, 2, 3, 4 ]

[ 8, 13, 8, 13 ]

[ "O", "Al", "O", "Al" ]

[ 0, 0, 0, 1.591599941253662, 0, 0, 3.2785000801086426, 0, 0, 4.8821001052856445, 0, 0 ]

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

567.3504

null

JANAF86

kJ/mol

null

482.272944

kJ/mol

MOPAC_1228/PM7_reference

ALA-ALA

1,228

0

1

CC(C(=O)O)NC(=O)C(N)C

3.1.0

CC(N)C(=O)NC(C)C(=O)O

2024.03.5

CC(C(=O)NC(C)C(=O)O)N

20240905

[ "PM7" ]

ALA-ALA HR=PW91D H=-152.4

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

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

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

[ 0.08150000125169754, -0.1200999990105629, 0.13369999825954437, 1.604099988937378, -0.03799999877810478, -0.08250000327825546, -0.4999000132083893, 1.2109999656677246, -0.13339999318122864, -0.4830999970436096, -1.2329000234603882, -0.7498999834060669, 2.2362000942230225, -0.9185000061988831, -0.6266000270843506, -0.09059999883174896, -0.3650999963283539, 1.2181999683380127, -1.4467999935150146, 1.2812000513076782, 0.20589999854564667, 0.035999998450279236, -2.1861000061035156, -0.557699978351593, -0.3325999975204468, -1.0247999429702759, -1.816499948501587, -1.5506999492645264, -1.392899990081787, -0.576200008392334, 3.650899887084961, 1.2813999652862549, 0.25220000743865967, 4.282599925994873, 1.6837999820709229, 1.5816999673843384, 2.2242000102996826, 1.0664000511169434, 0.46560001373291016, 3.924799919128418, 2.3884999752044678, -0.7695000171661377, 5.292600154876709, 1.2610000371932983, 2.0720999240875244, 4.132400035858154, 0.31209999322891235, -0.08669999986886978, 1.6719000339508057, 1.8655999898910522, 0.7688999772071838, 3.466900110244751, 3.3420000076293945, -0.4754999876022339, 3.515700101852417, 2.117300033569336, -1.752500057220459, 5.000899791717529, 2.5601000785827637, -0.8992000222206116, -0.4934999942779541, 1.4349000453948975, -1.1172000169754028, 3.556299924850464, 2.6554999351501465, 2.189500093460083, 3.910599946975708, 2.9230000972747803, 3.0725998878479004 ]

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

-637.6416

null

PW91D

kJ/mol

null

-621.05204

kJ/mol

MOPAC_1229/PM7_reference

Alanine

1,229

0

1

CC(C(=O)O)N

3.1.0

CC(N)C(=O)O

2024.03.5

CC(C(=O)O)N

20240905

[ "PM7" ]

Alanine H=-99.12 HR=NIST I=8.9 IR=LLNBS82

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

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

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

[ 0.019200000911951065, 0.02810000069439411, 0.03700000047683716, 1.545699954032898, -0.017500000074505806, 0.00860000029206276, 2.1252999305725098, 1.329699993133545, 0.04569999873638153, 1.9098999500274658, -0.5774999856948853, 0.9157000184059143, 1.9809000492095947, -0.746999979019165, -1.2645000219345093, -0.6913999915122986, 0.9800999760627747, -0.1459999978542328, -0.49140000343322754, -1.1913000345230103, 0.32850000262260437, -1.4800000190734863, -1.2174999713897705, 0.36010000109672546, 1.9293999671936035, 1.857200026512146, -0.7918000221252441, 1.8158999681472778, 1.8619999885559082, 0.8447999954223633, 1.5779000520706177, -0.2825999855995178, -2.171999931335449, 1.660599946975708, -1.7969000339508057, -1.2510000467300415, 3.077699899673462, -0.7329999804496765, -1.3551000356674194 ]

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

-414.71808

null

NIST

kJ/mol

8.9

null

LLNBS82

eV

null

-414.437752

kJ/mol

MOPAC_1230/PM7_reference

AlCl2, cation

1,230

1

Cl[Al][Cl+]

3.1.0

Cl[AlH2-]Cl

2024.03.5

[Al](Cl)Cl

20240905

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

AlCl2, cation H=115 HR=JANAF86

[ 1, 2, 3 ]

[ 17, 13, 17 ]

[ "Cl", "Al", "Cl" ]

[ 0, 0, 0, 1.8974000215530396, 0, 0, 3.794800043106079, 0, 0 ]

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

481.16

null

JANAF86

kJ/mol

null

454.63344

kJ/mol

MOPAC_1231/PM7_reference

AlClF

1,231

0

2

F[Al]Cl

3.1.0

F[AlH2-]Cl

2024.03.5

F[Al]Cl

20240905

[ "OPEN(1,1)", "PM7" ]

AlClF H=-117 HR=JANAF86

[ 1, 2, 3 ]

[ 17, 13, 9 ]

[ "Cl", "Al", "F" ]

[ 0, 0, 0, 1.9937000274658203, 0, 0, 3.441999912261963, 0, 0.7070000171661377 ]

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

-489.528

null

JANAF86

kJ/mol

null

-438.679848

kJ/mol

MOPAC_1232/PM7_reference

Allene

1,232

0

1

C=C=C

3.1.0

C=C=C

2024.03.5

C=C=C

20240905

[ "SYMMETRY", "PM7" ]

Allene I=10.07 IR=LLNBS82 HR=C&P1970 H=45.63,0.27

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

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

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

[ 0, 0, 0, 1.301200032234192, 0, 0, 1.9005000591278076, 0.9000999927520752, 0, 1.9005000591278076, -0.9000999927520752, 0, -1.301200032234192, 0, 0, -1.9005000591278076, 0, -0.9000999927520752, -1.9005000591278076, 0, 0.9000999927520752 ]

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

190.91592

1.12968

C&P1970

kJ/mol

10.07

null

LLNBS82

eV

null

154.197136

kJ/mol

MOPAC_1233/PM7_reference

Allyl, cation

1,233

1

[CH2]C=C

3.1.0

C=C[CH2-]

2024.03.5

C=C[CH2]

20240905

[ "CHARGE=1", "PM7" ]

Allyl, cation H=226 HR=HHKS1986

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

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

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

[ 0, 0, 0, 1.1104999780654907, 0, 0, 1.774399995803833, 0, 1.2080999612808228, 1.7736999988555908, 0, -1.2085000276565552, 1.2344000339508057, 0, 2.166800022125244, 2.8661999702453613, 0, 1.3016999959945679, 1.233299970626831, 0, -2.1668999195098877, 2.8654000759124756, 0, -1.3027000427246094 ]

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

945.584

null

HHKS1986

kJ/mol

null

956.156968

kJ/mol

MOPAC_1234/PM7_reference

Allyl

1,234

0

2

[CH2]C=C

3.1.0

C=C[CH2-]

2024.03.5

C=C[CH2]

20240905

[ "PM7" ]

Allyl H=40.0 HR=FPL1971

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

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

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

[ 0, 0, 0, 1.3813999891281128, 0, 0, 2.128000020980835, 1.1627000570297241, 0, 1.684399962425232, 2.1414999961853027, 0, 3.2023000717163086, 1.159500002861023, -0.0003000000142492354, 1.9076000452041626, -0.9603000283241272, 0, -0.5777999758720398, -0.9057000279426575, 0, -0.5839999914169312, 0.9021000266075134, 0 ]

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

167.36

null

FPL1971

kJ/mol

null

131.226976

kJ/mol

MOPAC_1235/PM7_reference

AlO

1,235

0

2

O=[Al]

3.1.0

O=[AlH2-]

2024.03.5

O=[Al]

20240905

[ "PM7" ]

AlO H=16. HR=JANAF86

[ 1, 2 ]

[ 8, 13 ]

[ "O", "Al" ]

[ 0, 0, 0, 1.6145999431610107, 0, 0 ]

[ 1, 2, 2 ]

66.944

null

JANAF86

kJ/mol

null

118.244024

kJ/mol

MOPAC_1236/PM7_reference

alpha N,N-dimethylamino phenylacetonitrile

1,236

0

1

CN(c1ccc(cc1)CC#N)C

3.1.0

CN(C)c1ccc(CC#N)cc1

2024.03.5

CN(C)C1=CC=C(CC#N)C=C1

20240905

[ "PM7" ]

alpha N,N-dimethylamino phenylacetonitrile H=52.66 HR=NIST

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

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

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

[ -0.019999999552965164, 0.02329999953508377, -0.06289999932050705, 1.3323999643325806, 0.19779999554157257, -0.4287000000476837, 1.9536999464035034, 1.4266999959945679, -0.2605000138282776, 1.2529000043869019, 2.5130999088287354, 0.26409998536109924, -0.08959999680519104, 2.356800079345703, 0.6096000075340271, -0.7250000238418579, 1.1333999633789062, 0.4489000141620636, -0.6086000204086304, -1.249899983406067, -0.09080000221729279, -0.009499999694526196, -2.2416000366210938, -0.9997000098228455, -2.080699920654297, -1.3071999549865723, -0.08219999819993973, 1.9357000589370728, 3.8385000228881836, 0.4458000063896179, 1.8323999643325806, 4.626800060272217, -0.7628999948501587, 1.7473000288009644, 5.253200054168701, -1.7315000295639038, 1.9068000316619873, -0.6279000043869019, -0.8384000062942505, 2.999000072479248, 1.5414999723434448, -0.54830002784729, -0.6525999903678894, 3.2026000022888184, 1.00600004196167, -1.7699999809265137, 1.044600009918213, 0.7293999791145325, -0.5612999796867371, -3.194200038909912, -0.9370999932289124, 1.0255999565124512, -2.45770001411438, -0.6764000058174133, 0.0052999998442828655, -1.9154000282287598, -2.0524001121520996, -2.4223999977111816, -2.3522000312805176, -0.16599999368190765, -2.5464000701904297, -0.7236999869346619, -0.8931999802589417, -2.452699899673462, -0.9323999881744385, 0.8891000151634216, 3.009700059890747, 3.6930999755859375, 0.7249000072479248, 1.4938000440597534, 4.392899990081787, 1.3112000226974487 ]

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

220.32944

null

NIST

kJ/mol

null

196.217048

kJ/mol

MOPAC_1237/PM7_reference

alpha-Methyl styrene

1,237

0

1

CC(=C)c1ccccc1

3.1.0

C=C(C)c1ccccc1

2024.03.5

CC(=C)C1=CC=CC=C1

20240905

[ "PM7" ]

alpha-Methyl styrene H=28.27 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, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.396299958229065, 0, 0, 2.0894999504089355, 0, 1.208299994468689, 1.3918999433517456, 0.0026000000070780516, 2.4149999618530273, -0.002099999925121665, 0.002300000051036477, 2.4137001037597656, -0.6998999714851379, 0.00039999998989515007, 1.2085000276565552, -0.7368999719619751, 0.005499999970197678, -1.2756999731063843, -0.8136000037193298, 1.335800051689148, -1.947100043296814, -1.288100004196167, -1.1035000085830688, -1.7731000185012817, 1.9388999938964844, -0.004900000058114529, -0.9430000185966492, 3.177799940109253, -0.002899999963119626, 1.2086000442504883, 1.9348000288009644, 0.003599999938160181, 3.3575000762939453, -0.5468000173568726, 0.0034000000450760126, 3.3559000492095947, -1.7879999876022339, -0.00279999990016222, 1.2038999795913696, -1.3738000392913818, 1.3009999990463257, -2.890500068664551, 0.1898999959230423, 1.725100040435791, -2.174299955368042, -1.305899977684021, 2.0771000385284424, -1.2997000217437744, -1.832200050354004, -1.1371999979019165, -2.7023000717163086, -1.2315000295639038, -2.063800096511841, -1.284999966621399 ]

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

118.28168

null

NIST

kJ/mol

null

112.817376

kJ/mol

MOPAC_1238/PM7_reference

alpha-oxo Benzeneacetonitrile

1,238

0

1

N#CC(=O)c1ccccc1

3.1.0

N#CC(=O)c1ccccc1

2024.03.5

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

20240905

[ "PM7" ]

alpha-oxo Benzeneacetonitrile H=28.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.392300009727478, 0, 0, 2.0873000621795654, 0, 1.2085000276565552, 1.3918999433517456, 0, 2.418299913406372, 0.00019999999494757503, -0.00009999999747378752, 2.4230000972747803, -0.697700023651123, -0.00019999999494757503, 1.2122000455856323, -2.1698999404907227, -0.00039999998989515007, 1.1591999530792236, -2.799799919128418, -0.000699999975040555, 0.13009999692440033, -2.8770999908447266, -0.00019999999494757503, 2.437700033187866, -3.4512999057769775, 0, 3.4391000270843506, -0.5526999831199646, 0.0003000000142492354, -0.9445000290870667, 1.936400055885315, 0.00019999999494757503, -0.9433000087738037, 3.1774001121520996, 0, 1.2094999551773071, 1.9390000104904175, 0, 3.3601999282836914, -0.5343999862670898, -0.00019999999494757503, 3.374799966812134 ]

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

117.5704

null

NIST

kJ/mol

null

121.423864

kJ/mol

MOPAC_1239/PM7_reference

Aluminum (III) EDTA

1,239

-1

1

O=C1C[N]23[Al-]45(O1)(OC(=O)C3)OC(=O)C[N]5(CC2)CC(=O)O4

3.1.0

null

2024.03.5

C1C[N]23CC(=O)O[Al]245([N]1(CC(=O)O4)CC(=O)O5)OC(=O)C3

20240905

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

Aluminum (III) EDTA H=-509.8 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 ]

[ 13, 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 ]

[ "Al", "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, 2.1912999153137207, 0, 0, 0.36250001192092896, 0, -2.161600112915039, 0.3230000138282776, -0.33329999446868896, 1.8640999794006348, 0.08659999817609787, -1.9276000261306763, -0.31700000166893005, 0.3294999897480011, 1.9285999536514282, -0.033799998462200165, -0.6064000129699707, 1.01010000705719, -2.6761999130249023, 1.7961000204086304, 0.3409999907016754, -2.437700033187866, 2.6988000869750977, -0.3481999933719635, -1.3669999837875366, -1.9011000394821167, 0.9035999774932861, -1.7827999591827393, -2.9414000511169434, 1.3193000555038452, -2.2500998973846436, 0.18029999732971191, -2.385200023651123, -1.5103000402450562, 0.39570000767707825, -3.5492000579833984, -1.7926000356674194, 2.1094000339508057, 0.02459999918937683, -3.451200008392334, 3.7518999576568604, -0.03830000013113022, -1.509600043296814, 1.4424999952316284, -0.8931999802589417, 2.173799991607666, 1.7345000505447388, -1.2984999418258667, 3.2802000045776367, 1.5232000350952148, 2.3854000568389893, 0.0575999990105629, 1.8395999670028687, 3.546099901199341, -0.1265999972820282, 1.9337999820709229, 1.4465999603271484, -2.390399932861328, 2.669800043106079, -1.4543999433517456, -1.50600004196167, 2.6514999866485596, 1.3638999462127686, 0.4027000069618225, 0.03460000082850456, -1.3631000518798828, -2.6807000637054443, 2.536799907684326, -1.0068999528884888, 1.0443999767303467, -1.7826999425888062, 0.3375999927520752, -0.6302000284194946, 2.8254001140594482, 1.4293999671936035, 1.499500036239624, 3.591900110244751, 1.666700005531311, -0.08749999850988388, 0.6736999750137329, -1.6706000566482544, -3.5255000591278076, -1.0185999870300293, -1.4229999780654907, -3.0341999530792236, 2.4776999950408936, -2.0453999042510986, 0.6467000246047974, 3.540600061416626, -0.8664000034332275, 1.4747999906539917, -0.21940000355243683, 2.046999931335449, -2.5541999340057373, -0.8664000034332275, 0.8690999746322632, -3.7369000911712646 ]

[ 1, 3, 1, 1, 25, 1, 1, 5, 1, 1, 6, 1, 1, 2, 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 ]

-2,133.0032

null

PW91D

kJ/mol

null

-1,958.36304

kJ/mol

MOPAC_1240/PM7_reference

Aluminum chloride difluoride

1,240

0

1

F[Al](Cl)F

3.1.0

F[Al](F)Cl

2024.03.5

F[Al](F)Cl

20240905

[ "SYMMETRY", "PM7" ]

Aluminum chloride difluoride H=-238.8 HR=JANAF86

[ 1, 2, 3, 4 ]

[ 17, 13, 9, 9 ]

[ "Cl", "Al", "F", "F" ]

[ 0, 0, 0, 1.9931999444961548, 0, 0, 2.7941999435424805, 0, 1.3789000511169434, 2.7941999435424805, 0, -1.3789000511169434 ]

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

-999.1392

null

JANAF86

kJ/mol

null

-1,030.908312

kJ/mol

MOPAC_1241/PM7_reference

Aluminum chloride fluoride, cation

1,241

1

F[Al][Cl+]

3.1.0

F[AlH2-]Cl

2024.03.5

F[Al]Cl

20240905

[ "CHARGE=1", "PM7" ]

Aluminum chloride fluoride, cation H=66 HR=JANAF86

[ 1, 2, 3 ]

[ 17, 13, 9 ]

[ "Cl", "Al", "F" ]

[ 0, 0, 0, 1.8832999467849731, 0, 0, 3.4305999279022217, 0, 0 ]

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

276.144

null

JANAF86

kJ/mol

null

331.14268

kJ/mol

MOPAC_1242/PM7_reference

Aluminum chloride oxide

1,242

0

1

[O][Al]Cl

3.1.0

[O-][AlH2-]Cl

2024.03.5

[O][Al]Cl

20240905

[ "PM7" ]

Aluminum chloride oxide H=-83.2 HR=JANAF86

[ 1, 2, 3 ]

[ 17, 13, 8 ]

[ "Cl", "Al", "O" ]

[ 0, 0, 0, 1.9347000122070312, 0, 0, 3.5467000007629395, 0, 0.00039999998989515007 ]

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

-348.1088

null

JANAF86

kJ/mol

null

-319.837512

kJ/mol

MOPAC_1243/PM7_reference

Aluminum chloride, cation

1,243

1

2

[Al][Cl+]

3.1.0

[AlH4-2]Cl

2024.03.5

[Al]Cl

20240905

[ "CHARGE=1", "PM7" ]

Aluminum chloride, cation H=206 HR=JANAF86

[ 1, 2 ]

[ 17, 13 ]

[ "Cl", "Al" ]

[ 0, 0, 0, 1.8956999778747559, 0, 0 ]

[ 1, 2, 1 ]

861.904

null

JANAF86

kJ/mol

null

923.697496

kJ/mol

MOPAC_1244/PM7_reference

Aluminum chloride

1,244

0

1

[Al]Cl

3.1.0

[AlH4-2]Cl

2024.03.5

[Al]Cl

20240905

[ "PM7" ]

Aluminum chloride H=-12.3 HR=JANAF86

[ 1, 2 ]

[ 17, 13 ]

[ "Cl", "Al" ]

[ 0, 0, 0, 2.0815000534057617, 0, 0 ]

[ 1, 2, 1 ]

-51.4632

null

JANAF86

kJ/mol

null

-36.768992

kJ/mol

MOPAC_1245/PM7_reference

Aluminum dichloride fluoride

1,245

0

1

F[Al](Cl)Cl

3.1.0

F[Al](Cl)Cl

2024.03.5

F[Al](Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Aluminum dichloride fluoride H=-189.0 HR=JANAF86

[ 1, 2, 3, 4 ]

[ 9, 13, 17, 17 ]

[ "F", "Al", "Cl", "Cl" ]

[ 0, 0, 0, 1.6023000478744507, 0, 0, 2.555999994277954, 0, 1.7517000436782837, 2.555999994277954, 0, -1.7517000436782837 ]

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

-790.776

null

JANAF86

kJ/mol

null

-806.030864

kJ/mol

MOPAC_1246/PM7_reference

Aluminum dichloride, anion

1,246

-1

1

[Cl-][Al]Cl

3.1.0

Cl[AlH2-]Cl

2024.03.5

[Al](Cl)Cl

20240905

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

Aluminum dichloride, anion HWT=0.5 H=-115 HR=JANAF86

[ 1, 2, 3 ]

[ 17, 13, 17 ]

[ "Cl", "Al", "Cl" ]

[ 0, 0, 0, 2.191200017929077, 0, 0, 4.371399879455566, 0, 0.21969999372959137 ]

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

-481.16

null

JANAF86

kJ/mol

null

-505.326784

kJ/mol

MOPAC_1247/PM7_reference

Aluminum dichloride

1,247

0

2

Cl[Al]Cl

3.1.0

Cl[AlH2-]Cl

2024.03.5

[Al](Cl)Cl

20240905

[ "SYMMETRY", "OPEN(1,1)", "PM7" ]

Aluminum dichloride H=-67 HR=JANAF86

[ 1, 2, 3 ]

[ 17, 13, 17 ]

[ "Cl", "Al", "Cl" ]

[ 0, 0, 0, 1.9984999895095825, 0, 0, 3.9969000816345215, 0, 0 ]

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

-280.328

null

JANAF86

kJ/mol

null

-251.378904

kJ/mol

MOPAC_1248/PM7_reference

Aluminum difluoride oxide, anion

1,248

-1

1

[F-][Al](=O)F

3.1.0

O=[AlH+](F)F

2024.03.5

O=[Al](F)F

20240905

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

Aluminum difluoride oxide, anion H=-311.56 HR=JANAF86

[ 1, 2, 3, 4 ]

[ 9, 13, 9, 8 ]

[ "F", "Al", "F", "O" ]

[ 0, 0, 0, 1.6555999517440796, 0, 0, 1.9817999601364136, 0, 1.6231000423431396, 2.6784000396728516, 0.00009999999747378752, -1.239400029182434 ]

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

-1,303.56704

null

JANAF86

kJ/mol

null

-1,280.078064

kJ/mol

MOPAC_1249/PM7_reference

Aluminum difluoride, anion

1,249

-1

1

[F-][Al]F

3.1.0

F[AlH2-]F

2024.03.5

F[Al]F

20240905

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

Aluminum difluoride, anion H=-217 HR=JANAF86

[ 1, 2, 3 ]

[ 9, 13, 9 ]

[ "F", "Al", "F" ]

[ 0, 0, 0, 1.7447999715805054, 0, 0, 2.3643999099731445, 0, 1.631100058555603 ]

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

-907.928

null

JANAF86

kJ/mol

null

-831.293856

kJ/mol

MOPAC_1250/PM7_reference

Aluminum difluoride, cation

1,250

1

F[Al][F+]

3.1.0

F[AlH2-]F

2024.03.5

F[Al]F

20240905

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

Aluminum difluoride, cation H=22 HR=JANAF86

[ 1, 2, 3 ]

[ 9, 13, 9 ]

[ "F", "Al", "F" ]

[ 0, 0, 0, 1.5247999429702759, 0, 0, 3.049499988555908, 0, 0 ]

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

92.048

null

JANAF86

kJ/mol

null

179.581464

kJ/mol

MOPAC_1251/PM7_reference

Aluminum difluoride

1,251

0

2

F[Al]F

3.1.0

F[AlH2-]F

2024.03.5

F[Al]F

20240905

[ "OPEN(1,1)", "SYMMETRY", "PM7" ]

Aluminum difluoride H=-166 HR=JANAF86

[ 1, 2, 3 ]

[ 9, 13, 9 ]

[ "F", "Al", "F" ]

[ 0, 0, 0, 1.6009000539779663, 0, 0, 2.7614998817443848, 0, 1.1025999784469604 ]

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

-694.544

null

JANAF86

kJ/mol

null

-645.917552

kJ/mol

MOPAC_1252/PM7_reference

Aluminum dioxide, anion

1,252

-1

1

[O-][Al][O]

3.1.0

[O-][AlH2-][O-]

2024.03.5

[O][Al][O]

20240905

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

Aluminum dioxide, anion H=-116.0 HR=JANAF86

[ 1, 2, 3 ]

[ 8, 13, 8 ]

[ "O", "Al", "O" ]

[ 0, 0, 0, 1.6131000518798828, 0, 0, 3.2262001037597656, 0, 0.0003000000142492354 ]

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

-485.344

null

JANAF86

kJ/mol

null

-642.143584

kJ/mol

MOPAC_1253/PM7_reference

Aluminum dioxide

1,253

0

2

[O][Al][O]

3.1.0

[O-][AlH2-][O-]

2024.03.5

[O][Al][O]

20240905

[ "FIELD=(0.1,0.2,0.1)", "OPEN(1,1)", "PULAY", "PM7" ]

Aluminum dioxide H=-20.6 HR=JANAF86

[ 1, 2, 3 ]

[ 8, 13, 8 ]

[ "O", "Al", "O" ]

[ 0, 0, 0, 1.704800009727478, 0, 0, 3.269399881362915, 0, 0.1234000027179718 ]

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

-86.1904

null

JANAF86

kJ/mol

null

-58.19944

kJ/mol

MOPAC_1254/PM7_reference

Aluminum fluoride, cation

1,254

1

2

F[Al+]

3.1.0

F[AlH4-2]

2024.03.5

F[Al]

20240905

[ "CHARGE=1", "PM7" ]

Aluminum fluoride, cation HR=JANAF86 H=165.4

[ 1, 2 ]

[ 13, 9 ]

[ "Al", "F" ]

[ 1, 0, 0, 1, 1.5078999996185303, 0 ]

[ 1, 2, 1 ]

692.0336

null

JANAF86

kJ/mol

null

761.086336

kJ/mol

MOPAC_1255/PM7_reference

Aluminum fluoride

1,255

0

1

F[Al]

3.1.0

F[AlH4-2]

2024.03.5

F[Al]

20240905

[ "RELSCF=0.1", "PM7" ]

Aluminum fluoride D=1.53 H=-63.5 HR=JANAF86 DR=LT1974

[ 1, 2 ]

[ 13, 9 ]

[ "Al", "F" ]

[ 1, 0, 0, 1, 1.6471999883651733, 0 ]

[ 1, 2, 1 ]

-265.684

null

JANAF86

kJ/mol

null

1.53

LT1974

D

-239.739016

kJ/mol

MOPAC_1256/PM7_reference

Aluminum hydride

1,256

0

1

[AlH]

3.1.0

[AlH5-2]

2024.03.5

[AlH]

20240905

[ "PM7" ]

Aluminum hydride HR=JANAF86 H=62.0

[ 1, 2 ]

[ 1, 13 ]

[ "H", "Al" ]

[ 0, 0, 0, 1.6204999685287476, 0, 0 ]

[ 1, 2, 1 ]

259.408

null

JANAF86

kJ/mol

null

187.962016

kJ/mol

MOPAC_1257/PM7_reference

Aluminum hydroxide, anion

1,257

-1

2

[Al-]O

3.1.0

O[AlH4-2]

2024.03.5

O[Al]

20240905

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

Aluminum hydroxide, anion HWT=0.3 H=-55 HR=JANAF86

[ 1, 2, 3 ]

[ 13, 8, 1 ]

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

[ 0, 0, 0, 1.9062999486923218, 0, 0, 1.7681000232696533, 0, 1.0570000410079956 ]

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

-230.12

null

JANAF86

kJ/mol

null

-414.973304

kJ/mol

MOPAC_1258/PM7_reference

Aluminum hydroxide, cation

1,258

1

2

O[Al+]

3.1.0

O[AlH4-2]

2024.03.5

O[Al]

20240905

[ "CHARGE=1", "PM7" ]

Aluminum hydroxide, cation H=171 HR=PW91D

[ 1, 2, 3 ]

[ 13, 8, 1 ]

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

[ 0, 0, 0, 1.582200050354004, 0, 0, 2.5313000679016113, 0, 0.00009999999747378752 ]

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

715.464

null

PW91D

kJ/mol

null

726.597624

kJ/mol

MOPAC_1259/PM7_reference

Aluminum hydroxide

1,259

0

1

O[Al]

3.1.0

O[AlH4-2]

2024.03.5

O[Al]

20240905

[ "PM7" ]

Aluminum hydroxide H=-43 HR=JANAF86

[ 1, 2, 3 ]

[ 13, 8, 1 ]

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

[ 0, 0, 0, 1.7283999919891357, 0, 0, 2.6226000785827637, 0, 0.00139999995008111 ]

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

-179.912

null

JANAF86

kJ/mol

null

-165.945808

kJ/mol

MOPAC_1260/PM7_reference

Aluminum iodide

1,260

0

1

[Al]I

3.1.0

[AlH4-2]I

2024.03.5

[Al]I

20240905

[ "UHF", "PM7" ]

Aluminum iodide HR=JANAF86 H=16.24

[ 1, 2 ]

[ 13, 53 ]

[ "Al", "I" ]

[ 0, 0, 0, 2.5130999088287354, 0, 0 ]

[ 1, 2, 1 ]

67.94816

null

JANAF86

kJ/mol

null

81.060816

kJ/mol

MOPAC_1261/PM7_reference

Aluminum nitride

1,261

0

1

N#[Al]

3.1.0

N#[Al]

2024.03.5

N#[Al]

20240905

[ "PM7" ]

Aluminum nitride HWT=0.3 H=125 HR=JANAF86

[ 1, 2 ]

[ 7, 13 ]

[ "N", "Al" ]

[ 0, 0, 0, 1.4767999649047852, 0, 0 ]

[ 1, 2, 3 ]

523

null

JANAF86

kJ/mol

null

745.563696

kJ/mol

MOPAC_1262/PM7_reference

Aluminum oxide fluoride

1,262

0

1

[O][Al]F

3.1.0

[O-][AlH2-]F

2024.03.5

[O][Al]F

20240905

[ "PM7" ]

Aluminum oxide fluoride H=-139 HR=JANAF86

[ 1, 2, 3 ]

[ 9, 13, 8 ]

[ "F", "Al", "O" ]

[ 0, 0, 0, 1.5785000324249268, 0, 0, 3.151900053024292, 0, 0 ]

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

-581.576

null

JANAF86

kJ/mol

null

-497.598936

kJ/mol

MOPAC_1263/PM7_reference

Aluminum oxide hydroxide

1,263

0

1

O[Al][O]

3.1.0

[O-][AlH2-]O

2024.03.5

O[Al][O]

20240905

[ "FIELD=(0.1,0.2,0.1)", "PM7" ]

Aluminum oxide hydroxide HR=JANAF86 H=-110

[ 1, 2, 3, 4 ]

[ 8, 13, 8, 1 ]

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

[ 0, 0, 0, 1.5915000438690186, 0, 0, 3.2207999229431152, -0.009800000116229057, 0, 4.131800174713135, -0.07620000094175339, -0.02019999921321869 ]

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

-460.24

null

JANAF86

kJ/mol

null

-491.97564

kJ/mol

MOPAC_1264/PM7_reference

Aluminum oxide, anion

1,264

-1

1

[O-]=[Al]

3.1.0

O=[AlH2-]

2024.03.5

O=[Al]

20240905

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

Aluminum oxide, anion H=-64.4 HR=JANAF86

[ 1, 2 ]

[ 8, 13 ]

[ "O", "Al" ]

[ 0, 0, 0, 1.7106000185012817, 0, 0 ]

[ 1, 2, 2 ]

-269.4496

null

JANAF86

kJ/mol

null

-188.706768

kJ/mol

MOPAC_1265/PM7_reference

Aluminum oxide, cation

1,265

1

[Al]=[O+]

3.1.0

O=[AlH2-]

2024.03.5

O=[Al]

20240905

[ "CHARGE=1", "PM7" ]

Aluminum oxide, cation HWT=0.3 H=237.3 HR=JANAF86

[ 1, 2 ]

[ 8, 13 ]

[ "O", "Al" ]

[ 0, 0, 0, 1.4769999980926514, 0, 0 ]

[ 1, 2, 2 ]

992.8632

null

JANAF86

kJ/mol

null

1,072.765048

kJ/mol

MOPAC_1266/PM7_reference

Aluminum oxide, dimer

1,266

0

1

[O][Al]O[Al]

3.1.0

[O-][AlH2-]O[AlH4-2]

2024.03.5

[O][Al]O[Al]

20240905

[ "PM7" ]

Aluminum oxide, dimer H=-94.3 HR=JANAF86

[ 1, 2, 3, 4 ]

[ 8, 13, 8, 13 ]

[ "O", "Al", "O", "Al" ]

[ 0, 0, 0, 1.5950000286102295, 0, 0, 3.22979998588562, -0.004399999976158142, 0, 4.980599880218506, 0.028999999165534973, -0.006399999838322401 ]

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

-394.5512

null

JANAF86

kJ/mol

null

-506.406256

kJ/mol

MOPAC_1267/PM7_reference

Aluminum sulfide

1,267

0

2

[Al][S]

3.1.0

[AlH4-2][S-]

2024.03.5

[Al][S]

20240905

[ "PULAY", "GEO-OK", "PM7" ]

Aluminum sulfide H=57.1 HR=BKK1977

[ 1, 2 ]

[ 13, 16 ]

[ "Al", "S" ]

[ 0, 0, 0, 2.3348000049591064, 0, 0 ]

[ 1, 2, 1 ]

238.9064

null

BKK1977

kJ/mol

null

267.123296

kJ/mol

MOPAC_1268/PM7_reference

Aluminum telluride

1,268

0

2

[Te].[Al]

3.1.0

[AlH6-3].[TeH2]

2024.03.5

[Al].[Te]

20240905

[ "PM7" ]

Aluminum telluride H=63.9 HR=BKK1977

[ 1, 2 ]

[ 13, 52 ]

[ "Al", "Te" ]

[ 0, 0, 0, 3.0803000926971436, 0, 0 ]

[]

267.3576

null

BKK1977

kJ/mol

null

304.674696

kJ/mol

MOPAC_1269/PM7_reference

Aluminum tetrafluoride, anion

1,269

-1

1

[F-][Al](F)(F)F

3.1.0

F[AlH+](F)(F)F

2024.03.5

F[Al](F)(F)F

20240905

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

Aluminum tetrafluoride, anion H=-476 HR=JANAF86

[ 1, 2, 3, 4, 5 ]

[ 9, 13, 9, 9, 9 ]

[ "F", "Al", "F", "F", "F" ]

[ 0, 0, 0, 1.6619999408721924, 0, 0, 2.2160000801086426, 0, 1.5669000148773193, 2.2160000801086426, 1.3569999933242798, -0.7835000157356262, 2.2160000801086426, -1.3569999933242798, -0.7835000157356262 ]

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

-1,991.584

null

JANAF86

kJ/mol

null

-1,997.9646

kJ/mol

MOPAC_1270/PM7_reference

Aluminum tribromide dimer

1,270

0

1

Br[Al](Br)Br.Br[Al](Br)Br

3.1.0

Br[Al](Br)Br.Br[Al](Br)Br

2024.03.5

[Al](Br)(Br)Br.[Al](Br)(Br)Br

20240905

[ "PULAY", "PM7" ]

Aluminum tribromide dimer H=-224 HR=JANAF86

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

[ 13, 13, 35, 35, 35, 35, 35, 35 ]

[ "Al", "Al", "Br", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 3.370800018310547, 0, 0, 1.6813000440597534, 0, -1.677299976348877, 1.6892999410629272, 0.09080000221729279, 1.6755000352859497, -0.8233000040054321, -1.9448000192642212, 0.06210000067949295, -0.9437999725341797, 1.8884999752044678, -0.049300000071525574, 4.311699867248535, 1.8890000581741333, -0.05889999866485596, 4.186999797821045, -1.9485000371932983, 0.049800001084804535 ]

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

-937.216

null

JANAF86

kJ/mol

null

-849.431496

kJ/mol

MOPAC_1271/PM7_reference

Aluminum tribromide

1,271

0

1

Br[Al](Br)Br

3.1.0

Br[Al](Br)Br

2024.03.5

[Al](Br)(Br)Br

20240905

[ "SYMMETRY", "PM7" ]

Aluminum tribromide H=-98.1 HR=JANAF86

[ 1, 2, 3, 4 ]

[ 35, 13, 35, 35 ]

[ "Br", "Al", "Br", "Br" ]

[ 0, 0, 0, 2.1001999378204346, 0, 0, 3.1503000259399414, 0, 1.8187999725341797, 3.1503000259399414, 0, -1.8187999725341797 ]

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

-410.4504

null

JANAF86

kJ/mol

null

-407.044624

kJ/mol

MOPAC_1272/PM7_reference

Aluminum trichloride dimer

1,272

0

1

Cl[Al](Cl)(Cl)Cl.Cl[Al]Cl

3.1.0

Cl[AlH+](Cl)(Cl)Cl.Cl[AlH2-]Cl

2024.03.5

[Al](Cl)Cl.[Al](Cl)(Cl)(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Aluminum trichloride dimer H=-309.7 HR=JANAF86

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

[ 13, 13, 17, 17, 17, 17, 17, 17 ]

[ "Al", "Al", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 1.576200008392334, 0, 0, -1.576200008392334, 0, 0, 0, 1.552299976348877, 0, 0, -1.552299976348877, 0, 2.438499927520752, 0, 1.8172999620437622, 2.438499927520752, 0, -1.8172999620437622, -2.438499927520752, 0, -1.8172999620437622, -2.438499927520752, 0, 1.8172999620437622 ]

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

-1,295.7848

null

JANAF86

kJ/mol

null

-1,350.758376

kJ/mol

MOPAC_1273/PM7_reference

Aluminum trichloride

1,273

0

1

Cl[Al](Cl)Cl

3.1.0

Cl[Al](Cl)Cl

2024.03.5

[Al](Cl)(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Aluminum trichloride H=-139.72 HR=JANAF86 I=12.01 IR=LLNBS82

[ 1, 2, 3, 4 ]

[ 17, 13, 17, 17 ]

[ "Cl", "Al", "Cl", "Cl" ]

[ 0, 0, 0, 1.9981000423431396, 0, 0, 2.9972000122070312, 0, 1.7303999662399292, 2.9972000122070312, 0, -1.7303999662399292 ]

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

-584.58848

null

JANAF86

kJ/mol

12.01

null

LLNBS82

eV

null

-592.839328

kJ/mol

MOPAC_1274/PM7_reference

Aluminum trifluoride, dimer

1,274

0

1

F[Al](F)(F)F.F[Al]F

3.1.0

F[AlH+](F)(F)F.F[AlH2-]F

2024.03.5

F[Al]F.F[Al](F)(F)F

20240905

[ "SYMMETRY", "PM7" ]

Aluminum trifluoride, dimer H=-629.45 HR=JANAF86

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

[ 13, 13, 9, 9, 9, 9, 9, 9 ]

[ "Al", "Al", "F", "F", "F", "F", "F", "F" ]

[ 1.4507999420166016, 0, 0, -1.4507999420166016, 0, 0, 0, 1.0851999521255493, 0, 0, -1.0851999521255493, 0, 2.231100082397461, 0, 1.3910000324249268, 2.231100082397461, 0, -1.3910000324249268, -2.231100082397461, 0, -1.3910000324249268, -2.231100082397461, 0, 1.3910000324249268 ]

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

-2,633.6188

null

JANAF86

kJ/mol

null

-2,671.889848

kJ/mol

MOPAC_1275/PM7_reference

Aluminum trifluoride

1,275

0

1

F[Al](F)F

3.1.0

F[Al](F)F

2024.03.5

F[Al](F)F

20240905

[ "SYMMETRY", "PM7" ]

Aluminum trifluoride H=-289. HR=JANAF86

[ 1, 2, 3, 4 ]

[ 9, 13, 9, 9 ]

[ "F", "Al", "F", "F" ]

[ 0, 0, 0, 1.589900016784668, 0, 0, 2.3847999572753906, 0, 1.3768999576568604, 2.3847999572753906, 0, -1.3768999576568604 ]

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

-1,209.176

null

JANAF86

kJ/mol

null

-1,262.141256

kJ/mol

MOPAC_1276/PM7_reference

Aluminum triiodide dimer

1,276

0

1

I[Al](I)(I)I.I[Al]I

3.1.0

I[AlH+](I)(I)I.I[AlH2-]I

2024.03.5

[Al](I)I.[Al](I)(I)(I)I

20240905

[ "SYMMETRY", "PULAY", "PM7" ]

Aluminum triiodide dimer HR=JANAF86 H=-117

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

[ 13, 13, 53, 53, 53, 53, 53, 53 ]

[ "Al", "Al", "I", "I", "I", "I", "I", "I" ]

[ 1.9469000101089478, 0, 0, -1.9469000101089478, 0, 0, 0, 1.9048999547958374, 0, 0, -1.9048999547958374, 0, 2.746500015258789, 0, 2.306999921798706, 2.746500015258789, 0, -2.306999921798706, -2.746500015258789, 0, -2.306999921798706, -2.746500015258789, 0, 2.306999921798706 ]

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

-489.528

null

JANAF86

kJ/mol

null

-487.536416

kJ/mol

MOPAC_1277/PM7_reference

Aluminum triiodide

1,277

0

1

I[Al](I)I

3.1.0

I[Al](I)I

2024.03.5

[Al](I)(I)I

20240905

[ "SYMMETRY", "PM7" ]

Aluminum triiodide H=-46.2 HR=JANAF86

[ 1, 2, 3, 4 ]

[ 53, 13, 53, 53 ]

[ "I", "Al", "I", "I" ]

[ 0, 0, 0, 2.4268999099731445, 0, 0, 3.6403000354766846, 0, 2.1017000675201416, 3.6403000354766846, 0, -2.1017000675201416 ]

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

-193.3008

null

JANAF86

kJ/mol

null

-179.234192

kJ/mol

MOPAC_1278/PM7_reference

Aluminum trisoxalate

1,278

-3

1

O=C1O[Al-3]23(OC1=O)(OC(=O)C(=O)O3)OC(=O)C(=O)O2

3.1.0

null

2024.03.5

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

20240905

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

Aluminum trisoxalate H=-618.4 HR=PW91D

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

[ 13, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8 ]

[ "Al", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O" ]

[ 0, -0.0007999999797903001, -0.0010000000474974513, 1.9836000204086304, 0.059700001031160355, -0.005200000014156103, 0.15389999747276306, 1.9771000146865845, 0.008700000122189522, -1.9801000356674194, 0.050599999725818634, -0.1062999963760376, -0.03959999978542328, -1.9817999601364136, 0.09860000014305115, -0.10809999704360962, 0.0013000000035390258, -1.9818999767303467, -0.009200000204145908, -0.11500000208616257, 1.9800000190734863, 2.45740008354187, 1.256600022315979, -0.0027000000700354576, 1.3716000318527222, 2.3945999145507812, 0.007499999832361937, -1.315600037574768, 0.0284000001847744, -2.4267001152038574, -2.426800012588501, 0.061500001698732376, -1.3135000467300415, -0.05209999904036522, -2.4319000244140625, 1.3044999837875366, -0.03889999911189079, -1.3240000009536743, 2.420599937438965, -0.07320000231266022, -3.625999927520752, 1.5760999917984009, -0.05469999834895134, -1.604699969291687, 3.6126999855041504, 3.656899929046631, 1.5047999620437622, -0.006800000090152025, 1.676200032234192, 3.5810000896453857, 0.013299999758601189, -1.5931999683380127, 0.02979999966919422, -3.6196999549865723, -3.6196999549865723, 0.09459999948740005, -1.5889999866485596 ]

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

-2,587.3856

null

PW91D

kJ/mol

null

-2,560.829752

kJ/mol

MOPAC_1279/PM7_reference

Aluminum trisoxalato H1

1,279

-2

1

O[C]1O[Al-2]23(OC1=O)(OC(=O)C(=O)O3)OC(=O)C(=O)O2

3.1.0

null

2024.03.5

[C]1(C(=O)O[Al]23(O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3)O

20240905

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

Aluminum trisoxalato H1 H=-691.7 HR=PW91D

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

[ 13, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 1 ]

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

[ 0, 0, 0, 1.9362000226974487, 0, 0, 0.1582999974489212, 0, -1.9305000305175781, -1.867900013923645, 0.4814000129699707, 0.18230000138282776, 0.12639999389648438, 0.30709999799728394, 2.0160000324249268, -0.5740000009536743, -1.8234000205993652, 0.23270000517368317, 0.2874000072479248, 2.126499891281128, -0.06639999896287918, 2.4551000595092773, 0.0026000000070780516, -1.1957999467849731, 1.3868999481201172, -0.017500000074505806, -2.3496999740600586, -1.8595000505447388, -1.9277000427246094, 0.40619999170303345, -2.63100004196167, -0.5551999807357788, 0.38679999113082886, 0.31520000100135803, 1.503100037574768, 2.3654000759124756, 0.3882000148296356, 2.48009991645813, 1.1083999872207642, 0.43709999322891235, 1.979699969291687, 3.4718000888824463, 0.578499972820282, 3.7843000888824463, 1.3681000471115112, 3.652100086212158, 0.042399998754262924, -1.395799994468689, 1.6962000131607056, -0.028999999165534973, -3.5248000621795654, -2.4247000217437744, -2.9900999069213867, 0.5722000002861023, -3.830899953842163, -0.4675000011920929, 0.553600013256073, 0.6166999936103821, 4.343200206756592, 0.5537999868392944 ]

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

-2,894.0728

null

PW91D

kJ/mol

null

-2,833.032424

kJ/mol

MOPAC_1280/PM7_reference

Aluminum trisoxalato H2

1,280

-1

1

O[C]1O[Al-]23(OC1=O)(O[C](C(=O)O2)O)OC(=O)C(=O)O3

3.1.0

null

2024.03.5

[C]1(C(=O)O[Al]23(O1)(O[C](C(=O)O2)O)OC(=O)C(=O)O3)O

20240905

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

Aluminum trisoxalato H2 H=-690.2 HR=PW91D

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

[ 13, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 1, 1 ]

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

[ 0, 0, 0, 1.9722000360488892, 0, 0, 0.24819999933242798, 0, -2.08489990234375, -1.8803999423980713, 0.2290000021457672, -0.04190000146627426, 0.07339999824762344, 0.3603000044822693, 1.948099970817566, -0.2854999899864197, -1.8561999797821045, -0.20630000531673431, 0.1834000051021576, 2.0504000186920166, -0.1964000016450882, 2.5269999504089355, -0.2621000111103058, -1.1196999549865723, 1.4378999471664429, -0.2881999909877777, -2.2799999713897705, -1.565999984741211, -2.159600019454956, -0.2906000018119812, -2.5208001136779785, -0.9161999821662903, -0.14990000426769257, 0.03849999979138374, 1.5865000486373901, 2.2702999114990234, 0.06870000064373016, 2.5134999752044678, 0.953000009059906, 0.014800000004470348, 2.117500066757202, 3.3471999168395996, -0.0038999998942017555, 3.8268001079559326, 1.1141999959945679, 3.689300060272217, -0.4194999933242798, -1.3798999786376953, 1.8499000072479248, -0.5909000039100647, -3.504300117492676, -1.9565999507904053, -3.285099983215332, -0.4781000018119812, -3.7244999408721924, -0.9958999752998352, -0.15219999849796295, -0.00419999985024333, 4.345300197601318, 0.2646999955177307, 1.1162999868392944, -0.6237000226974487, -4.179500102996826 ]

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

-2,887.7968

null

PW91D

kJ/mol

null

-2,807.342664

kJ/mol

MOPAC_1281/PM7_reference

Aluminum trisoxalato H3

1,281

0

1

O=C1O[Al]23(O[C]1O)(OC(=O)[C](O3)O)OC(=O)[C](O2)O

3.1.0

null

2024.03.5

[C]1(C(=O)O[Al]23(O1)(O[C](C(=O)O2)O)O[C](C(=O)O3)O)O

20240905

[ "PM7" ]

Aluminum trisoxalato H3 H=-622.1 HR=PW91D

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

[ 13, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9278000593185425, 0, 0, 0.1526000052690506, 0, -2.0123000144958496, -2.02810001373291, 0.21480000019073486, -0.1923999935388565, -0.3061000108718872, 0.16750000417232513, 1.8947999477386475, -0.3156999945640564, -1.9084999561309814, -0.1421000063419342, 0.09139999747276306, 2.016900062561035, -0.008899999782443047, 2.498199939727783, -0.08659999817609787, -1.146299958229065, 1.3710999488830566, -0.0892999991774559, -2.2971999645233154, -1.555899977684021, -2.224100112915039, -0.1607999950647354, -2.496999979019165, -0.9404000043869019, -0.1793999969959259, -0.23800000548362732, 1.354200005531311, 2.3812999725341797, -0.0052999998442828655, 2.4014999866485596, 1.1813000440597534, -0.3407999873161316, 1.7366000413894653, 3.506200075149536, 0.0689999982714653, 3.6786000728607178, 1.4666999578475952, 3.654099941253662, -0.13449999690055847, -1.4362000226974487, 1.7473000288009644, -0.17170000076293945, -3.549999952316284, -2.0945000648498535, -3.298799991607666, -0.19439999759197235, -3.815700054168701, -1.0781999826431274, -0.20239999890327454, 0.21199999749660492, 4.282899856567383, 0.6764000058174133, 0.9972000122070312, -0.17010000348091125, -4.219299793243408, -4.081099987030029, -2.055799961090088, -0.19210000336170197 ]

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

-2,602.8664

null

PW91D

kJ/mol

null

-2,483.032456

kJ/mol

MOPAC_1282/PM7_reference

Aluminium, atom

1,282

0

2

[Al]

3.1.0

[AlH6-3]

2024.03.5

[Al]

20240905

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

Aluminium, atom HR=NIST H=79.49

[ 1 ]

[ 13 ]

[ "Al" ]

[ 0, 0, 0 ]

[]

332.58616

null

NIST

kJ/mol

null

306.264616

kJ/mol

MOPAC_1283/PM7_reference

Aluminum, cation

1,283

1

[Al+]

3.1.0

[AlH6-3]

2024.03.5

[Al]

20240905

[ "CHARGE=1", "FIELD=(0.01,0,0)", "PM7" ]

Aluminum, cation H=218.1 HR=JANAF86

[ 1 ]

[ 13 ]

[ "Al" ]

[ 0, 0, 0 ]

[]

912.5304

null

JANAF86

kJ/mol

null

1,049.707024

kJ/mol

MOPAC_1284/PM7_reference

Amidogen

1,284

0

2

[NH2]

3.1.0

[NH2-]

2024.03.5

[NH2]

20240905

[ "OPEN(1,1)", "SYMMETRY", "PM7" ]

Amidogen HR=JANAF86 H=45.5

[ 1, 2, 3 ]

[ 1, 7, 1 ]

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

[ 0, 0, 0, 0.991100013256073, 0, 0, 1.3219000101089478, 0, 0.9343000054359436 ]

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

190.372

null

JANAF86

kJ/mol

null

177.573144

kJ/mol

MOPAC_1285/PM7_reference

Amino gold(I)

1,285

0

1

N[Au]

3.1.0

N[Au]

2024.03.5

N[Au]

20240905

[ "PM7" ]

Amino gold(I) H=93.9 HR=PW91D D=1.633 DR=PW91D

[ 1, 2, 3, 4 ]

[ 79, 7, 1, 1 ]

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

[ 0, 0, 0, 1.6553000211715698, 0, 0, 1.8633999824523926, 0, 1.0800000429153442, 1.8632999658584595, -1.023900032043457, -0.3434999883174896 ]

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

392.8776

null

PW91D

kJ/mol

null

1.633

PW91D

D

322.908568

kJ/mol

MOPAC_1286/PM7_reference

Amino magnesium hydride

1,286

0

1

N[MgH]

3.1.0

N[MgH]

2024.03.5

N[MgH]

20240905

[ "PM7" ]

Amino magnesium hydride H=14.8 HR=GPSS1993

[ 1, 2, 3, 4, 5 ]

[ 12, 7, 1, 1, 1 ]

[ "Mg", "N", "H", "H", "H" ]

[ 0, 0, 0, 2.1173999309539795, 0, 0, 2.669600009918213, 0, 0.8061000108718872, 2.669600009918213, -0.014299999922513962, -0.805899977684021, -1.6757999658584595, 0, 0.002199999988079071 ]

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

61.9232

null

GPSS1993

kJ/mol

null

198.396912

kJ/mol

MOPAC_1287/PM7_reference

Ammonia

1,287

0

1

N

3.1.0

N

2024.03.5

N

20240905

[ "SYMMETRY", "PM7" ]

Ammonia HR=JANAF86 D=1.47 I=10.85 IR=TBBB1970 DR=NLM1967 H=-11.0

[ 1, 2, 3, 4 ]

[ 7, 1, 1, 1 ]

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

[ 0, 0, 0, 0.995199978351593, 0, 0, -0.3416999876499176, 0, -0.9347000122070312, -0.3416999876499176, 0.7971000075340271, 0.48809999227523804 ]

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

-46.024

null

JANAF86

kJ/mol

10.85

null

TBBB1970

eV

null

1.47

NLM1967

D

-17.82384

kJ/mol

MOPAC_1288/PM7_reference

Ammonium, cation

1,288

1

[NH3]

3.1.0

[NH4+]

2024.03.5

[NH4]

20240905

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

Ammonium, cation H=155.0 HR=KTKM1976

[ 1, 2, 3, 4, 5 ]

[ 1, 7, 1, 1, 1 ]

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

[ 0, 0, 0, 1.029099941253662, 0, 0, 1.3722000122070312, 0, 0.970300018787384, 1.3722000122070312, 0.8403000235557556, -0.48510000109672546, 1.3722000122070312, -0.8403000235557556, -0.48510000109672546 ]

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

648.52

null

KTKM1976

kJ/mol

null

647.712488

kJ/mol

MOPAC_1289/PM7_reference

Amyl-t-butyl ether

1,289

0

1

CCCCCOC(C)(C)C

3.1.0

CCCCCOC(C)(C)C

2024.03.5

CCCCCOC(C)(C)C

20240905

[ "PM7" ]

Amyl-t-butyl ether H=-91.0 HR=NIST

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

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

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

[ 0, 0, 0, 1.4127000570297241, 0, 0, 1.898900032043457, 0, 1.454699993133545, 3.405900001525879, 0.2639000117778778, 1.5113999843597412, 3.902600049972534, 0.24660000205039978, 2.9637999534606934, -0.6751000285148621, -1.2051000595092773, -0.32899999618530273, -0.4050999879837036, -1.5810999870300293, -1.7914999723434448, -0.29089999198913574, -2.3459999561309814, 0.6187000274658203, -2.1442999839782715, -0.7973999977111816, -0.12960000336170197, -2.408600091934204, 0.03720000013709068, -0.7893999814987183, 1.6569000482559204, 0.953000009059906, -0.5094000101089478, 1.840399980545044, -0.832099974155426, -0.5787000060081482, 1.3442000150680542, 0.770799994468689, 2.023900032043457, 1.6518000364303589, -0.9598000049591064, 1.941100001335144, 3.6410999298095703, 1.239400029182434, 1.0460000038146973, 3.950000047683716, -0.4950000047683716, 0.9190000295639038, 3.3564000129699707, 1.0029000043869019, 3.559000015258789, 3.674099922180176, -0.7293000221252441, 3.43149995803833, 5.405799865722656, 0.5175999999046326, 3.02810001373291, 0.6176999807357788, -1.937399983406067, -1.9419000148773193, -0.5490000247955322, -0.7107999920845032, -2.4428000450134277, -1.0844000577926636, -2.3694000244140625, -2.1282999515533447, 0.7487999796867371, -2.657099962234497, 0.4796999990940094, -0.40869998931884766, -2.036400079727173, 1.663699984550476, -0.9241999983787537, -3.2232000827789307, 0.45649999380111694, -2.315999984741211, -0.45840001106262207, 0.8988000154495239, -2.8190999031066895, -1.6305999755859375, -0.3370000123977661, 5.973199844360352, -0.23569999635219574, 2.470599889755249, 5.654399871826172, 1.4975999593734741, 2.605799913406372, 5.768400192260742, 0.5040000081062317, 4.061800003051758 ]

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

-380.744

null

NIST

kJ/mol

null

-380.6394

kJ/mol

MOPAC_1290/PM7_reference

Aniline

1,290

0

1

Nc1ccccc1

3.1.0

Nc1ccccc1

2024.03.5

C1=CC=C(C=C1)N

20240905

[ "PM7" ]

Aniline DR=NLM1967 D=1.53 H=20.8 HR=C&P1970 I=7.7 IR=LLNBS82 S=75.98 CP=25.79

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

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

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

[ 0, 0, 0, 2.7932000160217285, 0, 0, 0.7010999917984009, 0, -1.2058000564575195, 0.7013999819755554, -0.00009999999747378752, 1.2056000232696533, 2.0894999504089355, -0.00019999999494757503, -1.2214000225067139, 2.0899999141693115, 0.00009999999747378752, 1.2216999530792236, 4.17710018157959, -0.00009999999747378752, 0.00009999999747378752, -1.0845999717712402, 0.00019999999494757503, 0.0007999999797903001, 0.1526000052690506, -0.00009999999747378752, -2.1477999687194824, 0.1534000039100647, -0.00019999999494757503, 2.147900104522705, 2.6268999576568604, -0.0005000000237487257, -2.1623001098632812, 2.627700090408325, 0.00009999999747378752, 2.162400007247925, 4.688700199127197, 0.00039999998989515007, -0.8496999740600586, 4.688399791717529, -0.00019999999494757503, 0.8500000238418579 ]

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

87.0272

null

C&P1970

kJ/mol

7.7

null

LLNBS82

eV

317.90032

J/mol/K

107.90536

J/mol/K

1.53

NLM1967

D

89.525048

kJ/mol

MOPAC_1291/PM7_reference

Anisole

1,291

0

1

COc1ccccc1

3.1.0

COc1ccccc1

2024.03.5

COC1=CC=CC=C1

20240905

[ "PM7" ]

Anisole DR=NLM1967 D=1.38 H=-17.3 HR=C&P1970 I=8.4 IR=LLNBS82

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

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

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

[ 0, 0, 0, 2.7697999477386475, 0, 0, 0.697700023651123, 0, -1.2036999464035034, 0.6969000101089478, 0.00009999999747378752, 1.2122999429702759, 2.0929999351501465, -0.00019999999494757503, -1.218400001525879, 2.0838000774383545, 0.0003000000142492354, 1.2263000011444092, 4.120699882507324, 0.00039999998989515007, 0.15649999678134918, 4.913000106811523, -0.0032999999821186066, -1.0224000215530396, -1.086300015449524, 0, 0.0013000000035390258, 0.1525000035762787, 0, -2.1470000743865967, 0.14569999277591705, 0.00019999999494757503, 2.152400016784668, 2.624000072479248, -0.00039999998989515007, -2.1628000736236572, 2.6442999839782715, 0.00039999998989515007, 2.156899929046631, 5.933700084686279, -0.0017999999690800905, -0.6151000261306763, 4.736499786376953, 0.899399995803833, -1.615399956703186, 4.736700057983398, -0.910099983215332, -1.6092000007629395 ]

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

-72.3832

null

C&P1970

kJ/mol

8.4

null

LLNBS82

eV

null

1.38

NLM1967

D

-71.408328

kJ/mol

MOPAC_1292/PM7_reference

Anthone

1,292

0

1

O=C1c2ccccc2Cc2c1cccc2

3.1.0

O=C1c2ccccc2Cc2ccccc21

2024.03.5

C1C2=C(C=CC=C2)C(=O)C3=CC=CC=C13

20240905

[ "PM7" ]

Anthone H=5.59 HR=NIST

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

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

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

[ 0, 0, 0, 1.4769999980926514, 0, 0, 2.2019999027252197, 0, 1.1921000480651855, 1.531599998474121, 0.0010000000474974513, 2.5283000469207764, 0.03669999912381172, 0.0006000000284984708, 2.503200054168701, -0.684499979019165, 0.00009999999747378752, 1.3087999820709229, -2.083199977874756, -0.00019999999494757503, 1.3295999765396118, 2.1426000595092773, -0.0003000000142492354, -1.2303999662399292, 3.600800037384033, -0.0006000000284984708, 1.1449999809265137, -0.652400016784668, 0.000699999975040555, 3.7214999198913574, 3.531899929046631, -0.0008999999845400453, -1.2719000577926636, 4.259099960327148, -0.0012000000569969416, -0.08030000329017639, -2.763000011444092, 0.00009999999747378752, 2.5418999195098877, -2.043299913406372, 0.00039999998989515007, 3.7381999492645264, -0.6280999779701233, -0.00019999999494757503, -1.0368000268936157, 1.8842999935150146, 0.8881999850273132, 3.1108999252319336, 1.88510000705719, -0.8845999836921692, 3.1129000186920166, -2.6308000087738037, -0.0005000000237487257, 0.38190001249313354, 1.555899977684021, -0.00019999999494757503, -2.1545000076293945, 4.17579984664917, -0.000699999975040555, 2.0678999423980713, -0.10019999742507935, 0.0010000000474974513, 4.658199787139893, 4.0507001876831055, -0.0010999999940395355, -2.2279000282287598, 5.348199844360352, -0.0017000000225380063, -0.11100000143051147, -3.850399971008301, -0.00009999999747378752, 2.559499979019165, -2.57450008392334, 0.0005000000237487257, 4.6894001960754395 ]

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

23.38856

null

NIST

kJ/mol

null

41.166376

kJ/mol

MOPAC_1293/PM7_reference

Anthracene

1,293

0

1

c1ccc2c(c1)cc1c(c2)cccc1

3.1.0

c1ccc2cc3ccccc3cc2c1

2024.03.5

C1=CC2=CC3=C(C=CC=C3)C=C2C=C1

20240905

[ "XYZ", "PM7" ]

Anthracene H=55.2 HR=C&P1970 I=8.16 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.423799991607666, 0, 0, 2.1152000427246094, 1.2138999700546265, 0, -0.6902999877929688, 1.2146999835968018, 0, 2.117300033569336, -1.2561999559402466, 0, -0.6930000185966492, -1.2562999725341797, 0, 0.0010000000474974513, 2.428800106048584, 0, -0.002300000051036477, -2.4303998947143555, 0, 1.4248000383377075, 2.4284000396728516, 0, 1.4266999959945679, -2.4302000999450684, 0, -1.7797000408172607, 1.215000033378601, 0, -1.781499981880188, -1.2410000562667847, 0, 3.204400062561035, 1.2136000394821167, 0, 3.2054998874664307, -1.2405999898910522, 0, -0.5180000066757202, -3.3884999752044678, 0, 1.9426000118255615, -3.388400077819824, 0, -0.6919999718666077, 3.68530011177063, 0, 2.1187000274658203, 3.6844000816345215, 0, -0.0005000000237487257, 4.858799934387207, 0, 1.4285999536514282, 4.858699798583984, 0, -1.7803000211715698, 3.670300006866455, 0, 3.207200050354004, 3.6682000160217285, 0, 1.944700002670288, 5.816500186920166, 0, -0.5162000060081482, 5.817599773406982, 0 ]

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

230.9568

null

C&P1970

kJ/mol

8.16

null

LLNBS82

eV

null

252.613184

kJ/mol

MOPAC_1294/PM7_reference

Antimony chloride

1,294

0

1

Cl[Sb]

3.1.0

Cl[SbH2]

2024.03.5

Cl[Sb]

20240905

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

Antimony chloride HR=WEPS1982 H=-6.2

[ 1, 2 ]

[ 51, 17 ]

[ "Sb", "Cl" ]

[ 0, 0, 0, 2.276700019836426, 0, 0 ]

[ 1, 2, 1 ]

-25.9408

null

WEPS1982

kJ/mol

null

136.979976

kJ/mol

MOPAC_1295/PM7_reference

Antimony dichloride

1,295

0

2

Cl[Sb]Cl

3.1.0

Cl[SbH]Cl

2024.03.5

Cl[Sb]Cl

20240905

[ "SYMMETRY", "PM7" ]

Antimony dichloride H=-18.5 HR=WEPS1982

[ 1, 2, 3 ]

[ 17, 51, 17 ]

[ "Cl", "Sb", "Cl" ]

[ 0, 0, 0, 2.287100076675415, 0, 0, 2.738600015640259, 0, 2.2421000003814697 ]

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

-77.404

null

WEPS1982

kJ/mol

null

-94.420328

kJ/mol

MOPAC_1296/PM7_reference

Antimony fluoride

1,296

0

1

F[Sb]

3.1.0

F[SbH2]

2024.03.5

F[Sb]

20240905

[ "GEO-OK", "PM7" ]

Antimony fluoride HR=WEPS1982 H=-11.3

[ 1, 2 ]

[ 51, 9 ]

[ "Sb", "F" ]

[ 0, 0, 0, 1.9357000589370728, 0, 0 ]

[ 1, 2, 1 ]

-47.2792

null

WEPS1982

kJ/mol

null

88.612936

kJ/mol

MOPAC_1297/PM7_reference

Antimony nitride

1,297

0

1

N#[Sb]

3.1.0

N#[Sb]

2024.03.5

N#[Sb]

20240905

[ "SHIFT=100", "PM7" ]

Antimony nitride H=63.7 HR=WEPS1982

[ 1, 2 ]

[ 51, 7 ]

[ "Sb", "N" ]

[ 0, 0, 0, 1.589400053024292, 0, 0 ]

[ 1, 2, 3 ]

266.5208

null

WEPS1982

kJ/mol

null

332.339304

kJ/mol

MOPAC_1298/PM7_reference

Antimony oxide

1,298

0

2

O=[Sb]

3.1.0

O=[SbH]

2024.03.5

O=[Sb]

20240905

[ "GEO-OK", "PM7" ]

Antimony oxide H=47.7 HR=WEPS1982

[ 1, 2 ]

[ 51, 8 ]

[ "Sb", "O" ]

[ 0, 0, 0, 1.8108999729156494, 0, 0 ]

[ 1, 2, 2 ]

199.5768

null

WEPS1982

kJ/mol

null

154.197136

kJ/mol

MOPAC_1299/PM7_reference

Antimony oxychloride

1,299

0

1

[O][Sb]Cl

3.1.0

[O-][SbH]Cl

2024.03.5

[O][Sb]Cl

20240905

[ "PM7" ]

Antimony oxychloride H=-25.5 HR=WEPS1982

[ 1, 2, 3 ]

[ 51, 8, 17 ]

[ "Sb", "O", "Cl" ]

[ 0, 0, 0, 1.7890000343322754, 0, 0, -0.7312999963760376, 0, 2.18179988861084 ]

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

-106.692

null

WEPS1982

kJ/mol

null

-75.508648

kJ/mol

MOPAC_1300/PM7_reference

Antimony pentachloride

1,300

0

1

Cl[Sb](Cl)Cl.ClCl

3.1.0

ClCl.Cl[Sb](Cl)Cl

2024.03.5

ClCl.Cl[Sb](Cl)Cl

20240905

[ "PM7" ]

Antimony pentachloride H=-94.2 HR=WEPS1982

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

[ 51, 17, 17, 17, 17, 17 ]

[ "Sb", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 4.201700210571289, 0, 0, -0.8052999973297119, 0, -2.1496999263763428, -1.4293999671936035, 1.538100004196167, 0.9259999990463257, 3.679800033569336, 0.9983000159263611, 1.6306999921798706, -0.9955999851226807, -1.9228999614715576, 0.7605000138282776 ]

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

-394.1328

null

WEPS1982

kJ/mol

null

-281.612488

kJ/mol