molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_2201/PM7_reference

Ethoxybenzene

2,201

0

1

CCOc1ccccc1

3.1.0

CCOc1ccccc1

2024.03.5

CCOC1=CC=CC=C1

20240905

[ "PM7" ]

Ethoxybenzene H=-24.3 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, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3911999464035034, 0, 0, 2.104099988937378, 0, 1.1993000507354736, 1.389299988746643, -0.0005000000237487257, 2.3968000411987305, -0.01640000008046627, -0.00139999995008111, 2.417099952697754, -0.6998000144958496, -0.00139999995008111, 1.2106000185012817, 1.9306000471115112, 0.0007999999797903001, 3.6401000022888184, 3.359100103378296, 0.0020000000949949026, 3.7425999641418457, 3.6038999557495117, 0.0020000000949949026, 5.244699954986572, -0.5454999804496765, 0.00009999999747378752, -0.9391000270843506, 1.933899998664856, 0.00009999999747378752, -0.9448999762535095, 3.186800003051758, 0.0005000000237487257, 1.1830999851226807, -0.5396999716758728, -0.002099999925121665, 3.36899995803833, -1.7896000146865845, -0.002300000051036477, 1.205399990081787, 3.7578001022338867, -0.9031999707221985, 3.252000093460083, 3.7558999061584473, 0.90829998254776, 3.252500057220459, 3.165299892425537, 0.890500009059906, 5.718800067901611, 3.1417999267578125, -0.8730999827384949, 5.7220001220703125, 4.674799919128418, -0.011500000022351742, 5.472400188446045 ]

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

-101.6712

null

NIST

kJ/mol

null

-102.190016

kJ/mol

MOPAC_2202/PM7_reference

Ethoxytrimethylgermane

2,202

0

1

CCO[Ge](C)(C)C

3.1.0

CCO[Ge](C)(C)C

2024.03.5

CCO[Ge](C)(C)C

20240905

[ "PM7" ]

Ethoxytrimethylgermane H=-87.8 HR=BLPP1972

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

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

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

[ 0, 0, 0, 1.9424999952316284, 0, 0, 2.684999942779541, 0, 1.7942999601364136, 3.770699977874756, -0.028999999165534973, 1.7194000482559204, 2.710599899291992, -1.36080002784729, -1.1553000211715698, 2.4932000637054443, 1.4048000574111938, -0.8287000060081482, 2.3190999031066895, -0.8698999881744385, 2.3333001136779785, 2.3821001052856445, 0.9121999740600586, 2.3029000759124756, -0.3422999978065491, 0.06120000034570694, -1.0319000482559204, -0.35569998621940613, 0.8659999966621399, 0.5523999929428101, -0.3594000041484833, -0.9151999950408936, 0.462799996137619, 2.321000099182129, -2.339200019836426, -0.8902000188827515, 3.7941999435424805, -1.329699993133545, -1.0479999780654907, 2.4440999031066895, -1.1017999649047852, -2.18149995803833, 2.2323999404907227, 2.7023000717163086, -0.4408999979496002, 2.896899938583374, 3.593400001525879, -1.496999979019165, 2.664099931716919, 2.872499942779541, 0.565500020980835, 1.1358000040054321, 2.8587000370025635, -0.40799999237060547, 2.748800039291382, 4.652500152587891, -1.2767000198364258, 2.488800048828125, 3.377500057220459, -2.49180006980896, 3.973299980163574, 3.388700008392334, -1.547700047492981 ]

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

-367.3552

null

BLPP1972

kJ/mol

null

-318.281064

kJ/mol

MOPAC_2203/PM7_reference

Ethyl (Z)-2-pentenoate

2,203

0

1

CCC=CC(=O)OCC

3.1.0

CCC=CC(=O)OCC

2024.03.5

CCC=CC(=O)OCC

20240905

[ "PM7" ]

Ethyl (Z)-2-pentenoate H=-94.3 HR=NIST

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

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

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

[ 0, 0, 0, 1.527999997138977, 0, 0, 2.088900089263916, 0, 1.3811999559402466, 3.4065001010894775, 0.004600000102072954, 1.624400019645691, 3.895699977874756, 0.0034000000450760126, 3.0055999755859375, 3.2421000003814697, -0.0035000001080334187, 4.022299766540527, 5.252600193023682, 0.01140000019222498, 3.024199962615967, 5.8643999099731445, 0.010499999858438969, 4.323500156402588, 7.355599880218506, 0.02199999988079071, 4.029099941253662, -0.40389999747276306, 0.8855000138282776, 0.5054000020027161, -0.4041000008583069, -0.8840000033378601, 0.5080000162124634, -0.39820000529289246, -0.0015999999595806003, -1.0211999416351318, 1.9061000347137451, -0.8819000124931335, -0.5630999803543091, 1.9056999683380127, 0.8819000124931335, -0.5634999871253967, 1.3609999418258667, -0.004600000102072954, 2.2014000415802, 4.166299819946289, 0.008999999612569809, 0.8454999923706055, 5.536600112915039, -0.8945000171661377, 4.864500045776367, 5.524700164794922, 0.9071000218391418, 4.871200084686279, 7.652400016784668, -0.8567000031471252, 3.4414000511169434, 7.638899803161621, 0.9068999886512756, 3.4439001083374023, 7.940899848937988, 0.02539999969303608, 4.9552001953125 ]

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

-394.5512

null

NIST

kJ/mol

null

-392.29184

kJ/mol

MOPAC_2204/PM7_reference

Ethyl (Z)-3-pentenoate

2,204

0

1

CCOC(=O)CC=CC

3.1.0

CC=CCC(=O)OCC

2024.03.5

CCOC(=O)CC=CC

20240905

[ "PM7" ]

Ethyl (Z)-3-pentenoate H=-92.6 HR=NIST

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

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

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

[ 0, 0, 0, 1.4883999824523926, 0, 0, 2.2116000652313232, 0, 1.1232000589370728, 3.7054998874664307, 0.008999999612569809, 1.121999979019165, 4.202300071716309, -1.0850000381469727, 2.0239999294281006, 3.908099889755249, -1.2855000495910645, 3.1738998889923096, 5.08459997177124, -1.8610999584197998, 1.3508000373840332, 5.6528000831604, -2.9600000381469727, 2.080199956893921, 6.581500053405762, -3.629499912261963, 1.0809999704360962, -0.3970000147819519, 0.9000999927520752, -0.4921000003814697, -0.42989999055862427, -0.031599998474121094, 1.010599970817566, -0.39649999141693115, -0.8693000078201294, -0.5455999970436096, 1.9472999572753906, 0.00019999999494757503, -0.9879000186920166, 1.7561999559402466, -0.00570000009611249, 2.1147000789642334, 4.1269001960754395, -0.09650000184774399, 0.09799999743700027, 4.082799911499023, 0.9883999824523926, 1.4997999668121338, 4.831699848175049, -3.6184000968933105, 2.4151999950408936, 6.1828999519348145, -2.5587000846862793, 2.9618000984191895, 6.032599925994873, -3.9686999320983887, 0.1923999935388565, 7.357600212097168, -2.936300039291382, 0.7307999730110168, 7.078700065612793, -4.499100208282471, 1.5252000093460083 ]

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

-387.4384

null

NIST

kJ/mol

null

-398.454872

kJ/mol

MOPAC_2205/PM7_reference

Ethyl 2-cyanopropionate

2,205

0

1

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

3.1.0

CCOC(=O)C(C)C#N

2024.03.5

CCOC(=O)C(C)C#N

20240905

[ "PM7" ]

Ethyl 2-cyanopropionate H=-74.6 HR=NIST

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

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

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

[ 0, 0, 0, 1.530400037765503, 0, 0, 2.015500068664551, 0, 1.4449000358581543, 2.9665000438690186, 0.9490000009536743, 1.5745999813079834, 3.5481998920440674, 1.1334999799728394, 2.8701000213623047, 2.587599992752075, 1.8918999433517456, 3.767699956893921, 2.0494000911712646, -1.17330002784729, -0.6707000136375427, 2.4609999656677246, -2.1024999618530273, -1.2213000059127808, 1.6366000175476074, -0.7074999809265137, 2.3362998962402344, -0.40389999747276306, -0.854200005531311, 0.5666999816894531, -0.4020000100135803, 0.9124000072479248, 0.45910000801086426, -0.40209999680519104, -0.06270000338554382, -1.0198999643325806, 1.9068000316619873, 0.9305999875068665, -0.5228000283241272, 3.83270001411438, 0.15049999952316284, 3.288300037384033, 4.454699993133545, 1.7166999578475952, 2.617500066757202, 2.2500998973846436, 2.825000047683716, 3.3004000186920166, 1.6927000284194946, 1.292799949645996, 3.9916000366210938, 3.0557000637054443, 2.1487998962402344, 4.725500106811523 ]

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

-312.1264

null

NIST

kJ/mol

null

-306.277168

kJ/mol

MOPAC_2206/PM7_reference

Ethyl 2-methylbutanoate

2,206

0

1

CCOC(=O)C(CC)C

3.1.0

CCOC(=O)C(C)CC

2024.03.5

CCC(C)C(=O)OCC

20240905

[ "PM7" ]

Ethyl 2-methylbutanoate H=-123.35 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, 8, 6, 6, 6, 1, 6, 8, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5200999975204468, 0, 0, 2.007200002670288, 0, 1.3424999713897705, 1.9520000219345093, -1.1640000343322754, 2.034899950027466, 2.4621999263763428, -0.9358999729156494, 3.4398000240325928, 3.578399896621704, -1.9589999914169312, 3.7114999294281006, 4.253399848937988, -2.024899959564209, 2.834700107574463, 4.383399963378906, -1.5886000394821167, 4.954800128936768, 1.559999942779541, -2.1930999755859375, 1.5506999492645264, -0.39959999918937683, 0.8008999824523926, 0.633400022983551, -0.3939000070095062, -0.9516000151634216, 0.38589999079704285, -0.4004000127315521, 0.13689999282360077, -1.0103000402450562, 1.948199987411499, 0.942300021648407, -0.3912000060081482, 1.9407000541687012, -0.8644000291824341, -0.5446000099182129, 2.8761000633239746, 0.10040000081062317, 3.5334999561309814, 1.2767000198364258, -1.1003999710083008, 4.3907999992370605, 3.1407999992370605, -2.9719998836517334, 3.8210999965667725, 0.499099999666214, -0.35089999437332153, 4.200300216674805, 0.8130000233650208, -2.091599941253662, 4.289100170135498, 1.5910999774932861, -0.991100013256073, 5.435699939727783, 3.750200033187866, -1.5422999858856201, 5.848100185394287, 4.871099948883057, -0.6133000254631042, 4.844399929046631, 5.169400215148926, -2.328000068664551, 5.1493000984191895 ]

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

-516.0964

null

NIST

kJ/mol

null

-500.557024

kJ/mol

MOPAC_2207/PM7_reference

Ethyl 2-methylene-3-butenoate

2,207

0

1

CCOC(=O)C(=C)C=C

3.1.0

C=CC(=C)C(=O)OCC

2024.03.5

CCOC(=O)C(=C)C=C

20240905

[ "PM7" ]

Ethyl 2-methylene-3-butenoate H=-69.2 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, 8, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0.028999999165534973, -0.02280000038444996, 0.07989999651908875, 1.2620999813079834, 0.3986000120639801, 0.36820000410079956, 1.9250999689102173, 1.4797999858856201, -0.35679998993873596, 1.3313000202178955, 2.5994999408721924, -0.777999997138977, 3.3696000576019287, 1.247499942779541, -0.6075000166893005, 3.8833000659942627, 0.29249998927116394, -1.1301000118255615, 4.087200164794922, 2.3006999492645264, -0.14749999344348907, 5.51230001449585, 2.214200019836426, -0.3082999885082245, 6.025899887084961, 3.520400047302246, 0.2741999924182892, -0.5758000016212463, 0.3874000012874603, -0.7148000001907349, -0.46320000290870667, -0.821399986743927, 0.6146000027656555, 1.8530000448226929, -0.05590000003576279, 1.1682000160217285, 1.8528000116348267, 3.3956000804901123, -1.2922999858856201, 0.2791999876499176, 2.8039000034332275, -0.6305999755859375, 5.872799873352051, 1.3252999782562256, 0.2378000020980835, 5.737599849700928, 2.1005001068115234, -1.3832000494003296, 5.619800090789795, 4.385000228881836, -0.2671000063419342, 5.725299835205078, 3.6328999996185303, 1.3246999979019165, 7.119200229644775, 3.5731000900268555, 0.22699999809265137 ]

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

-289.5328

null

NIST

kJ/mol

null

-261.211304

kJ/mol

MOPAC_2208/PM7_reference

Ethyl 2-pentynoate

2,208

0

1

CCC#CC(=O)OCC

3.1.0

CCC#CC(=O)OCC

2024.03.5

CCC#CC(=O)OCC

20240905

[ "PM7" ]

Ethyl 2-pentynoate HR=NIST H=-59.8

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

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

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

[ 0, 0, 0, 1.5329999923706055, 0, 0, 2.0413999557495117, 0, 1.3391000032424927, 2.464200019836426, -0.00039999998989515007, 2.4755001068115234, 2.9340999126434326, -0.0008999999845400453, 3.814199924468994, 4.294300079345703, 0.002199999988079071, 3.8336000442504883, 4.895400047302246, 0.002300000051036477, 5.138400077819824, 6.388700008392334, 0.005900000222027302, 4.855000019073486, 2.277600049972534, -0.003700000001117587, 4.828400135040283, -0.4018000066280365, -0.8840000033378601, 0.5116000175476074, -0.4016000032424927, 0.8831999897956848, 0.5128999948501587, -0.3968999981880188, 0.0010000000474974513, -1.0211000442504883, 1.9138000011444092, -0.8865000009536743, -0.5644999742507935, 1.9141000509262085, 0.8866000175476074, -0.5641000270843506, 4.557700157165527, 0.902400016784668, 5.682400226593018, 4.561299800872803, -0.8999000191688538, 5.681099891662598, 6.68779993057251, -0.8805999755859375, 4.280099868774414, 6.679299831390381, 0.8827999830245972, 4.261300086975098, 6.967400074005127, 0.018699999898672104, 5.785099983215332 ]

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

-250.2032

null

NIST

kJ/mol

null

-196.526664

kJ/mol

MOPAC_2209/PM7_reference

Ethyl 3-methylbutanoate

2,209

0

1

CCOC(=O)CC(C)C

3.1.0

CCOC(=O)CC(C)C

2024.03.5

CCOC(=O)CC(C)C

20240905

[ "PM7" ]

Ethyl 3-methylbutanoate H=-126.0 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 ]

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

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

[ 0, 0, 0, 1.520300030708313, 0, 0, 2.0067999362945557, 0, 1.3422000408172607, 1.9644999504089355, -1.1715999841690063, 2.0274999141693115, 2.487799882888794, -0.9496999979019165, 3.413800001144409, 1.801300048828125, -1.9097000360488892, 4.40369987487793, 0.3257000148296356, -1.5348999500274658, 4.574699878692627, 2.5250000953674316, -1.8557000160217285, 5.752900123596191, 1.5816999673843384, -2.199199914932251, 1.5313999652862549, -0.39890000224113464, 0.7986999750137329, 0.6370000243186951, -0.3937999904155731, -0.9531000256538391, 0.382099986076355, -0.400299996137619, 0.1412000060081482, -1.0097999572753906, 1.9471999406814575, 0.9424999952316284, -0.39089998602867126, 1.9407000541687012, -0.8629999756813049, -0.5468000173568726, 3.586400032043457, -1.1133999824523926, 3.4124999046325684, 2.3464999198913574, 0.10480000078678131, 3.729300022125244, 1.8630000352859497, -2.9509999752044678, 3.9955999851226807, 0.20559999346733093, -0.5192999839782715, 4.965099811553955, -0.210999995470047, -1.592900037765503, 3.6196000576019287, -0.1776999980211258, -2.2172999382019043, 5.268899917602539, 2.507200002670288, -0.8478000164031982, 6.18120002746582, 3.5724000930786133, -2.1621999740600586, 5.661200046539307, 2.0515999794006348, -2.526900053024292, 6.479000091552734 ]

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

-527.184

null

NIST

kJ/mol

null

-505.067376

kJ/mol

MOPAC_2210/PM7_reference

Ethyl 3-pentynoate

2,210

0

1

CCOC(=O)CC#CC

3.1.0

CC#CCC(=O)OCC

2024.03.5

CCOC(=O)CC#CC

20240905

[ "PM7" ]

Ethyl 3-pentynoate HR=NIST H=-56.8

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

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

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

[ 0, 0, 0, 1.4278000593185425, 0, 0, 2.6396000385284424, 0, 0.0019000000320374966, 4.068900108337402, 0.00009999999747378752, 0.003000000026077032, 4.612299919128418, -0.01590000092983246, 1.4103000164031982, 5.969299793243408, -0.011699999682605267, 1.3413000106811523, 6.669000148773193, -0.025599999353289604, 2.594899892807007, 8.137299537658691, -0.017000000923871994, 2.202399969100952, 4.020400047302246, -0.030300000682473183, 2.4546000957489014, -0.41100001335144043, -0.8971999883651733, 0.5008000135421753, -0.4108999967575073, 0.8784000277519226, 0.5331000089645386, -0.4163999855518341, 0.018699999898672104, -1.0234999656677246, 4.476200103759766, -0.8794999718666077, -0.5604000091552734, 4.475800037384033, 0.8932999968528748, -0.5393999814987183, 6.371300220489502, 0.8680999875068665, 3.171600103378296, 6.3755998611450195, -0.934499979019165, 3.149399995803833, 8.394800186157227, -0.8974999785423279, 1.5992000102996826, 8.383700370788574, 0.8664000034332275, 1.5986000299453735, 8.782699584960938, -0.012500000186264515, 3.0878000259399414 ]

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

-237.6512

null

NIST

kJ/mol

null

-219.245784

kJ/mol

MOPAC_2211/PM7_reference

Ethyl 4-pentenoate

2,211

0

1

CCOC(=O)CCC=C

3.1.0

C=CCCC(=O)OCC

2024.03.5

CCOC(=O)CCC=C

20240905

[ "PM7" ]

Ethyl 4-pentenoate H=-92.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.333400011062622, 0, 0, 2.13070011138916, 0, 1.2633999586105347, 3.6382999420166016, -0.005200000014156103, 0.9947999715805054, 4.388299942016602, -0.006399999838322401, 2.29259991645813, 5.720600128173828, -0.011900000274181366, 2.0418999195098877, 6.583899974822998, -0.01360000018030405, 3.189300060272217, 7.985799789428711, -0.02160000056028366, 2.6029999256134033, 3.942199945449829, -0.0031999999191612005, 3.410599946975708, -0.6029000282287598, -0.00019999999494757503, 0.8942000269889832, -0.5945000052452087, 0.00019999999494757503, -0.8992999792098999, 1.9047000408172607, 0.00019999999494757503, -0.9269000291824341, 1.861899971961975, 0.8806999921798706, 1.8896000385284424, 1.8565000295639038, -0.8759999871253967, 1.8937000036239624, 3.9361000061035156, 0.8758999705314636, 0.38659998774528503, 3.9303998947143555, -0.8903999924659729, 0.3894999921321869, 6.371500015258789, 0.8901000022888184, 3.7878000736236572, 6.36269998550415, -0.9122999906539917, 3.792099952697754, 8.151000022888184, -0.9067000150680542, 1.9746999740600586, 8.157600402832031, 0.8569999933242798, 1.9672000408172607, 8.744400024414062, -0.020899999886751175, 3.3938000202178955 ]

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

-385.3464

null

NIST

kJ/mol

null

-380.593376

kJ/mol

MOPAC_2212/PM7_reference

Ethyl 4-pentynoate

2,212

0

1

CCOC(=O)CCC#C

3.1.0

C#CCCC(=O)OCC

2024.03.5

CCOC(=O)CCC#C

20240905

[ "PM7" ]

Ethyl 4-pentynoate HR=NIST H=-55.7

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

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

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

[ 0, 0, 0, 1.2102999687194824, 0, 0, 2.643399953842163, 0, 0.0038999998942017555, 3.1919000148773193, 0.06610000133514404, -1.4292999505996704, 4.690100193023682, 0.05959999933838844, -1.4026999473571777, 5.16349983215332, 0.1185000017285347, -2.670099973678589, 5.4131999015808105, 0.010999999940395355, -0.4408999979496002, 6.592700004577637, 0.11999999731779099, -2.815999984741211, -1.026900053024292, -0.00009999999747378752, 0.0024999999441206455, 3.04229998588562, 0.8554999828338623, 0.6049000024795532, 3.0427000522613525, -0.9071000218391418, 0.5235000252723694, 2.815000057220459, -0.7860000133514404, -2.0360000133514404, 2.8217999935150146, 0.9751999974250793, -1.9515999555587769, 6.997399806976318, 0.9966999888420105, -2.2797000408172607, 6.991799831390381, -0.804099977016449, -2.3615000247955322, 6.813399791717529, 0.1875, -4.317599773406982, 7.882199764251709, 0.19020000100135803, -4.560100078582764, 6.352200031280518, -0.6682000160217285, -4.828400135040283, 6.365900039672852, 1.0936000347137451, -4.747200012207031 ]

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

-233.0488

null

NIST

kJ/mol

null

-203.5516

kJ/mol

MOPAC_2213/PM7_reference

Ethyl acetate

2,213

0

1

CCOC(=O)C

3.1.0

CCOC(C)=O

2024.03.5

CCOC(=O)C

20240905

[ "PM7" ]

Ethyl acetate H=-106.46 HR=NIST

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

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

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

[ 0, 0, 0, 2.2435998916625977, 0, 0, 1.0353000164031982, 0, -0.6144999861717224, 1.220900058746338, -0.0003000000142492354, -2.0931999683380127, 2.225600004196167, -0.00019999999494757503, 1.436400055885315, 3.6933000087738037, -0.0007999999797903001, 1.8288999795913696, 1.7980999946594238, 0.8766000270843506, -2.425800085067749, 1.7734999656677246, -0.8921999931335449, -2.4275999069213867, 0.2485000044107437, 0.013799999840557575, -2.610300064086914, 1.6866999864578247, 0.9010999798774719, 1.7786999940872192, 1.6862000226974487, -0.9014000296592712, 1.7783000469207764, 4.21120023727417, -0.8860999941825867, 1.4365999698638916, 4.214700222015381, 0.8773999810218811, 1.4255000352859497, 3.811300039291382, 0.005799999926239252, 2.9184000492095947 ]

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

-445.42864

null

NIST

kJ/mol

null

-436.897464

kJ/mol

MOPAC_2214/PM7_reference

Ethyl butanoate

2,214

0

1

CCCC(=O)OCC

3.1.0

CCCC(=O)OCC

2024.03.5

CCCC(=O)OCC

20240905

[ "PM7" ]

Ethyl butanoate H=-115.9 HR=NIST

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

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

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

[ 0, 0, 0, 1.5200999975204468, 0, 0, 1.8708000183105469, 0, 1.392300009727478, 3.1965999603271484, -0.00279999990016222, 1.6785000562667847, 3.3856000900268555, -0.0010000000474974513, 3.1647000312805176, 4.878499984741211, -0.00800000037997961, 3.5076000690460205, 5.086299896240234, -0.005799999926239252, 5.019700050354004, 4.038700103759766, -0.005900000222027302, 0.8180999755859375, -0.3952000141143799, -0.0010999999940395355, -1.0218000411987305, -0.3984000086784363, 0.8824999928474426, 0.5175999999046326, -0.398499995470047, -0.8812000155448914, 0.5198000073432922, 1.9521000385284424, 0.9014999866485596, -0.4691999852657318, 1.9522000551223755, -0.9010999798774719, -0.4699000120162964, 2.872999906539917, -0.8794000148773193, 3.611599922180176, 2.882200002670288, 0.8847000002861023, 3.6078999042510986, 5.377500057220459, 0.8686000108718872, 3.0469000339508057, 5.368599891662598, -0.8914999961853027, 3.05049991607666, 6.154099941253662, -0.012299999594688416, 5.269999980926514, 4.6356000900268555, -0.8860999941825867, 5.491799831390381, 4.647500038146973, 0.8827000260353088, 5.487400054931641 ]

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

-484.9256

null

NIST

kJ/mol

null

-477.578496

kJ/mol

MOPAC_2215/PM7_reference

Ethyl cyanide

2,215

0

1

CCC#N

3.1.0

CCC#N

2024.03.5

CCC#N

20240905

[ "PM7" ]

Ethyl cyanide HR=SWS1969 H=12.1 I=11.9 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.5299999713897705, 0, 0, 2.039900064468384, 0, 1.3524999618530273, 1.9144999980926514, -0.8873000144958496, -0.5594000220298767, 1.9143999814987183, 0.887499988079071, -0.5590999722480774, -0.40540000796318054, 0.8845000267028809, 0.5085999965667725, -0.39590001106262207, -0.0010000000474974513, -1.0230000019073486, -0.40549999475479126, -0.8833000063896179, 0.5105000138282776, 2.447999954223633, 0, 2.434799909591675 ]

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

50.6264

null

SWS1969

kJ/mol

11.9

null

LLNBS82

eV

null

56.973528

kJ/mol

MOPAC_2216/PM7_reference

Ethyl cyclopentane

2,216

0

1

CCC1CCCC1

3.1.0

CCC1CCCC1

2024.03.5

CCC1CCCC1

20240905

[ "PM7" ]

Ethyl cyclopentane H=-30.37 HR=NIST

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

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

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

[ 0, 0, 0, 1.5432000160217285, 0, 0, 1.9747999906539917, 0, 1.478600025177002, 0.7202000021934509, 0.3140999972820282, 2.3185999393463135, -0.3896999955177307, 0.6912999749183655, 1.323199987411499, -0.5968000292778015, 0.722599983215332, -1.2128000259399414, -0.352400004863739, -0.05939999967813492, -2.504199981689453, -0.3666999936103821, -1.0508999824523926, 0.016699999570846558, 1.9322999715805054, 0.892799973487854, -0.5169000029563904, 1.94350004196167, -0.8694000244140625, -0.5414000153541565, 2.765700101852417, 0.7458999752998352, 1.6553000211715698, 2.4014999866485596, -0.9746999740600586, 1.7645000219345093, 0.9088000059127808, 1.1269999742507935, 3.036099910736084, 0.4239000082015991, -0.5641999840736389, 2.9156999588012695, -1.3819999694824219, 0.3723999857902527, 1.6723999977111816, -0.43790000677108765, 1.7853000164031982, 1.194200038909912, -1.684399962425232, 0.8637999892234802, -1.0635000467300415, -0.17100000381469727, 1.739799976348877, -1.3004000186920166, 0.718500018119812, -0.19830000400543213, -2.6898999214172363, -0.810699999332428, -1.0537999868392944, -2.4621999263763428, -0.7731999754905701, 0.46230000257492065, -3.370500087738037 ]

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

-127.06808

null

NIST

kJ/mol

null

-130.56172

kJ/mol

MOPAC_2217/PM7_reference

Ethyl decanoate

2,217

0

1

CCCCCCCCCC(=O)OCC

3.1.0

CCCCCCCCCC(=O)OCC

2024.03.5

CCCCCCCCCC(=O)OCC

20240905

[ "PM7" ]

Ethyl decanoate H=-146.3 HR=NIST

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

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

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

[ 0, 0, 0, 1.5198999643325806, 0, 0, 1.8712999820709229, 0, 1.392199993133545, 3.1974000930786133, -0.00009999999747378752, 1.67739999294281, 3.38700008392334, 0.00039999998989515007, 3.1640000343322754, 4.879700183868408, -0.004000000189989805, 3.503700017929077, 5.089000225067139, -0.003599999938160181, 5.021699905395508, 6.586699962615967, -0.008899999782443047, 5.354800224304199, 6.804299831390381, -0.007899999618530273, 6.8730998039245605, 8.301899909973145, -0.014700000174343586, 7.205100059509277, 8.520999908447266, -0.012799999676644802, 8.723199844360352, 10.019000053405762, -0.021199999377131462, 9.05679988861084, 4.038700103759766, -0.0010999999940395355, 0.8162999749183655, 10.240599632263184, -0.01850000023841858, 10.5693998336792, -0.3952000141143799, -0.0010999999940395355, -1.0219000577926636, -0.398499995470047, 0.8823999762535095, 0.5177000164985657, -0.3986000120639801, -0.8812000155448914, 0.5196999907493591, 1.951799988746643, 0.9014000296592712, -0.46959999203681946, 1.9519000053405762, -0.9013000130653381, -0.4697999954223633, 2.8756000995635986, -0.879800021648407, 3.609100103378296, 2.8824000358581543, 0.8853999972343445, 3.607100009918213, 5.376500129699707, 0.8737999796867371, 3.0434999465942383, 5.371099948883057, -0.8859000205993652, 3.045599937438965, 4.597899913787842, -0.8845000267028809, 5.475800037384033, 4.6057000160217285, 0.8823999762535095, 5.474100112915039, 7.079500198364258, 0.871399998664856, 4.900899887084961, 7.072700023651123, -0.8944000005722046, 4.90369987487793, 6.311999797821045, -0.8873999714851379, 7.328100204467773, 6.321400165557861, 0.8780999779701233, 7.325500011444092, 8.794400215148926, 0.8648999929428101, 6.750199794769287, 8.785799980163574, -0.9010000228881836, 6.754000186920166, 8.027700424194336, -0.890999972820282, 9.179300308227539, 8.03909969329834, 0.8737999796867371, 9.175299644470215, 10.51259994506836, 0.8575999736785889, 8.600700378417969, 10.501700401306152, -0.9085000157356262, 8.605500221252441, 11.308500289916992, -0.026100000366568565, 10.814000129699707, 9.788100242614746, -0.8971999883651733, 11.042099952697754, 9.802000045776367, 0.8701000213623047, 11.036800384521484 ]

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

-612.1192

null

NIST

kJ/mol

null

-605.458272

kJ/mol

MOPAC_2218/PM7_reference

Ethyl formate

2,218

0

1

CCOC=O

3.1.0

CCOC=O

2024.03.5

CCOC=O

20240905

[ "PM7" ]

Ethyl formate H=-95.2 HR=NIST

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

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

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

[ 0, 0, 0, 2.2492001056671143, 0, 0, 1.2077000141143799, 0, 0.5990999937057495, -0.051500000059604645, -0.025499999523162842, -1.4279999732971191, 0.2434999942779541, -1.4256000518798828, -1.937000036239624, 1.044800043106079, 0.007699999958276749, 1.6770000457763672, -1.0956000089645386, 0.28859999775886536, -1.6168999671936035, 0.6510000228881836, 0.7263000011444092, -1.8316999673843384, 1.2901999950408936, -1.705299973487854, -1.7470999956130981, -0.3894999921321869, -2.174099922180176, -1.444700002670288, 0.07429999858140945, -1.5022000074386597, -3.0171000957489014 ]

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

-398.3168

null

NIST

kJ/mol

null

-385.497024

kJ/mol

MOPAC_2219/PM7_reference

Ethyl lithium

2,219

0

1

[Li]CC

3.1.0

[Li]CC

2024.03.5

[Li]CC

20240905

[ "PM7" ]

Ethyl lithium D=5.71 DR=AKF1993 H=26.2 HR=SLW1991

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

[ 3, 6, 1, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9779000282287598, 0, 0, 2.294300079345703, 0, 1.0276000499725342, 2.294300079345703, -0.8899999856948853, -0.5138000249862671, 2.3849000930786133, 1.2584999799728394, -0.7265999913215637, 2.9853999614715576, 1.914199948310852, -0.08089999854564667, 1.5525000095367432, 1.875, -1.0825999975204468, 2.9853999614715576, 1.0269999504089355, -1.617300033569336 ]

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

109.6208

null

SLW1991

kJ/mol

null

5.71

AKF1993

D

75.014936

kJ/mol

MOPAC_2220/PM7_reference

Ethyl N,N-dimethylglycinate

2,220

0

1

CCOC(=O)CN(C)C

3.1.0

CCOC(=O)CN(C)C

2024.03.5

CCOC(=O)CN(C)C

20240905

[ "PM7" ]

Ethyl N,N-dimethylglycinate H=-97.3 HR=NIST

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

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

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

[ 0, 0, 0, 1.5198999643325806, 0, 0, 2.0065999031066895, 0, 1.3436000347137451, 1.9723999500274658, 1.1690000295639038, 2.0237998962402344, 2.518699884414673, 0.9399999976158142, 3.4221999645233154, 3.7620999813079834, 1.732100009918213, 3.537899971008301, 3.47160005569458, 3.1605000495910645, 3.776099920272827, 1.5328999757766724, 2.189300060272217, 1.5643999576568604, 4.62529993057251, 1.187999963760376, 4.607600212097168, -0.4007999897003174, -0.796999990940094, 0.637499988079071, -0.3944999873638153, 0.954200029373169, 0.3790999948978424, -0.4000000059604645, -0.14319999516010284, -1.0095000267028809, 1.9501999616622925, -0.942300021648407, -0.3887999951839447, 1.9423999786376953, 0.8640000224113464, -0.5439000129699707, 1.732300043106079, 1.2080999612808228, 4.162399768829346, 2.746500015258789, -0.14309999346733093, 3.5664000511169434, 2.818700075149536, 3.543100118637085, 2.9679999351501465, 2.9904000759124756, 3.3773000240325928, 4.740099906921387, 4.417099952697754, 3.7253000736236572, 3.71560001373291, 4.176000118255615, 1.198799967765808, 5.610899925231934, 4.9085001945495605, 0.1525000035762787, 4.353899955749512, 5.559500217437744, 1.7754000425338745, 4.6381001472473145 ]

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

-407.1032

null

NIST

kJ/mol

null

-399.479952

kJ/mol

MOPAC_2221/PM7_reference

Ethyl nitrate

2,221

0

1

CCON(=O)=O

3.1.0

CCO[N+2](=O)=O

2024.03.5

CCON(=O)=O

20240905

[ "PM7" ]

Ethyl nitrate HR=C&P1970 H=-36.83

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

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

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

[ 0, 0, 0, 1.1047999858856201, 0, 0, -0.5910000205039978, 0, -1.4000999927520752, -0.3698999881744385, -0.8353000283241272, 0.6207000017166138, -0.4781000018119812, 1.2482999563217163, 0.5357999801635742, -0.09049999713897705, 1.5013999938964844, 1.8554999828338623, -0.508899986743927, 2.552799940109253, 2.265500068664551, 0.5903000235557556, 0.6676999926567078, 2.406100034713745, -0.287200003862381, -0.8981999754905701, -1.9520000219345093, -1.6892000436782837, 0.02410000003874302, -1.3768999576568604, -0.2628999948501587, 0.875, -1.9783999919891357 ]

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

-154.09672

null

C&P1970

kJ/mol

null

-162.355936

kJ/mol

MOPAC_2222/PM7_reference

Ethyl nitrite

2,222

0

1

CCO[N][O]

3.1.0

CCO[N-][O-]

2024.03.5

CCO[N][O]

20240905

[ "PM7" ]

Ethyl nitrite H=-25.9 HR=NIST

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

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

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

[ 0, 0, 0, 1.520300030708313, 0, 0, 2.0028998851776123, 0, 1.3494000434875488, 2.0532000064849854, 1.280900001525879, 1.8625999689102173, 2.4195001125335693, 1.2905000448226929, 2.9809999465942383, -0.3986000120639801, -0.7968999743461609, 0.6417999863624573, -0.4016000032424927, 0.9492999911308289, 0.3772999942302704, -0.40119999647140503, -0.15279999375343323, -1.0082000494003296, 1.9450000524520874, -0.949400007724762, -0.3817000091075897, 1.9426000118255615, 0.8460000157356262, -0.5687000155448914 ]

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

-108.3656

null

NIST

kJ/mol

null

-113.599784

kJ/mol

MOPAC_2223/PM7_reference

Ethyl nonanoate

2,223

0

1

CCCCCCCCC(=O)OCC

3.1.0

CCCCCCCCC(=O)OCC

2024.03.5

CCCCCCCCC(=O)OCC

20240905

[ "PM7" ]

Ethyl nonanoate H=-141.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.5202000141143799, 0, 0, 1.8690999746322632, 0, 1.3933000564575195, 3.194499969482422, 0.00039999998989515007, 1.680799961090088, 4.037600040435791, 0.0005000000237487257, 0.8216000199317932, 3.3819000720977783, 0.0012000000569969416, 3.1677000522613525, 4.873899936676025, 0.004699999932199717, 3.509700059890747, 5.080900192260742, 0.0035000001080334187, 5.0279998779296875, 6.578000068664551, 0.008200000040233135, 5.3632001876831055, 6.793799877166748, 0.005100000184029341, 6.881700038909912, 8.290900230407715, 0.010700000450015068, 7.2154998779296875, 8.510499954223633, 0.00559999980032444, 8.734199523925781, 10.00220012664795, 0.011599999852478504, 9.068599700927734, -0.3984000086784363, 0.8848000168800354, 0.5134999752044678, -0.3984000086784363, -0.8790000081062317, 0.5235999822616577, -0.3953000009059906, -0.006000000052154064, -1.0218000411987305, 1.95169997215271, -0.9021000266075134, -0.46880000829696655, 1.9528000354766846, 0.901199996471405, -0.46860000491142273, 2.873800039291382, -0.8812000155448914, 3.611999988555908, 2.8710999488830566, 0.8830000162124634, 3.610599994659424, 5.371600151062012, -0.8726000189781189, 3.049499988555908, 5.366499900817871, 0.8863000273704529, 3.0524001121520996, 4.595099925994873, -0.8815000057220459, 5.479800224304199, 4.590000152587891, 0.8848999738693237, 5.481500148773193, 7.072000026702881, -0.8709999918937683, 4.908299922943115, 7.064799785614014, 0.89410001039505, 4.91349983215332, 6.3084001541137695, -0.8801000118255615, 7.332600116729736, 6.301700115203857, 0.8847000002861023, 7.336699962615967, 8.785099983215332, -0.8669999837875366, 6.759099960327148, 8.776399612426758, 0.8974000215530396, 6.767000198364258, 8.025099754333496, -0.8809999823570251, 9.183799743652344, 8.017200469970703, 0.8842999935150146, 9.190600395202637, 10.508999824523926, -0.8672000169754028, 8.654500007629395, 10.49940013885498, 0.9003000259399414, 8.664299964904785, 10.166199684143066, 0.006599999964237213, 10.151800155639648 ]

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

-590.3624

null

NIST

kJ/mol

null

-584.098952

kJ/mol

MOPAC_2224/PM7_reference

Ethyl octanoate

2,224

0

1

CCCCCCCC(=O)OCC

3.1.0

CCCCCCCC(=O)OCC

2024.03.5

CCCCCCCC(=O)OCC

20240905

[ "PM7" ]

Ethyl octanoate H=-136.2 HR=NIST

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

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

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

[ 0, 0, 0, 1.520300030708313, 0, 0, 1.8696000576019287, 0, 1.3930000066757202, 3.1951000690460205, -0.0013000000035390258, 1.679900050163269, 3.3838999271392822, 0, 3.166599988937378, 4.876299858093262, -0.00279999990016222, 3.506700038909912, 5.085100173950195, -0.002099999925121665, 5.024899959564209, 6.582600116729736, -0.005400000140070915, 5.35830020904541, 6.800099849700928, -0.004699999932199717, 6.876399993896484, 8.297900199890137, -0.00930000003427267, 7.210700035095215, 8.518699645996094, -0.008200000040233135, 8.723199844360352, -0.398499995470047, -0.8827000260353088, 0.5171999931335449, -0.39820000529289246, 0.8812999725341797, 0.5198000073432922, 4.037899971008301, -0.0034000000450760126, 0.8202999830245972, -0.3952000141143799, 0.0017000000225380063, -1.0218000411987305, 1.9515999555587769, -0.9018999934196472, -0.4690999984741211, 1.9527000188827515, 0.9013000130653381, -0.4684999883174896, 2.872299909591675, -0.8795999884605408, 3.6124000549316406, 2.877500057220459, 0.8845999836921692, 3.6092000007629395, 5.369500160217285, -0.8833000063896179, 3.047800064086914, 5.372600078582764, 0.8756999969482422, 3.0473999977111816, 4.594799995422363, -0.883400022983551, 5.479100227355957, 4.599800109863281, 0.8828999996185303, 5.477200031280518, 7.070499897003174, -0.8889999985694885, 4.905600070953369, 7.073999881744385, 0.8761000037193298, 4.905099868774414, 6.308899879455566, -0.8842999935150146, 7.331900119781494, 6.315499782562256, 0.8795999884605408, 7.329899787902832, 8.784000396728516, -0.8938999772071838, 6.757699966430664, 8.78950023651123, 0.8715999722480774, 6.756100177764893, 8.07800006866455, 0.8787999749183655, 9.191699981689453, 8.068300247192383, -0.888700008392334, 9.194600105285645, 9.586600303649902, -0.013799999840557575, 8.968400001525879 ]

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

-569.8608

null

NIST

kJ/mol

null

-562.773104

kJ/mol

MOPAC_2225/PM7_reference

Ethyl pentanoate

2,225

0

1

CCCCC(=O)OCC

3.1.0

CCCCC(=O)OCC

2024.03.5

CCCCC(=O)OCC

20240905

[ "PM7" ]

Ethyl pentanoate H=-121.2 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, 8, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5202000141143799, 0, 0, 1.8690999746322632, 0, 1.3933000564575195, 3.1946001052856445, -0.00019999999494757503, 1.6805000305175781, 3.3824000358581543, 0.0012000000569969416, 3.16729998588562, 4.874300003051758, -0.003100000089034438, 3.5090999603271484, 5.083899974822998, -0.0031999999191612005, 5.0278000831604, 6.574999809265137, -0.007499999832361937, 5.364099979400635, 4.037600040435791, -0.0010999999940395355, 0.8212000131607056, -0.398499995470047, 0.8851000070571899, 0.5130000114440918, -0.3982999920845032, -0.8787999749183655, 0.5239999890327454, -0.3953000009059906, -0.006500000134110451, -1.0218000411987305, 1.95169997215271, 0.9021999835968018, -0.4684000015258789, 1.9529999494552612, -0.9010999798774719, -0.46860000491142273, 2.8752999305725098, 0.8849999904632568, 3.6098999977111816, 2.8705999851226807, -0.8791999816894531, 3.6117000579833984, 5.373000144958496, 0.8741000294685364, 3.050299882888794, 5.367800235748291, -0.883899986743927, 3.051300048828125, 4.597300052642822, 0.8815000057220459, 5.480199813842773, 4.59250020980835, -0.8851000070571899, 5.480800151824951, 7.076600074768066, -0.8920999765396118, 4.9552001953125, 7.081200122833252, 0.8751000165939331, 4.956500053405762, 6.738500118255615, -0.00860000029206276, 6.447299957275391 ]

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

-507.1008

null

NIST

kJ/mol

null

-498.423184

kJ/mol

MOPAC_2226/PM7_reference

Ethyl phenyl sulfide

2,226

0

1

CCSc1ccccc1

3.1.0

CCSc1ccccc1

2024.03.5

CCSC1=CC=CC=C1

20240905

[ "PM7" ]

Ethyl phenyl sulfide H=18.4 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, 16, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.392899990081787, 0, 0, 2.0845999717712402, 0, 1.2115999460220337, 1.3890999555587769, -0.00009999999747378752, 2.417799949645996, -0.005799999926239252, 0, 2.4126999378204346, -0.7034000158309937, 0.00019999999494757503, 1.2079999446868896, -0.989799976348877, 0, -1.4663000106811523, 0.2085999995470047, 0.002300000051036477, -2.863800048828125, -0.5778999924659729, 0.0017999999690800905, -4.163899898529053, 1.9637000560760498, -0.00009999999747378752, -0.9258999824523926, 3.1733999252319336, 0, 1.2109999656677246, 1.9305000305175781, -0.00019999999494757503, 3.3610999584198, -0.5522000193595886, 0, 3.354599952697754, -1.7941999435424805, 0.00039999998989515007, 1.2267999649047852, 0.8604000210762024, -0.8885999917984009, -2.801100015640259, 0.8597000241279602, 0.8932999968528748, -2.80049991607666, -1.2283999919891357, -0.8784999847412109, -4.263199806213379, -1.2122000455856323, 0.8925999999046326, -4.272799968719482, 0.10260000079870224, -0.009100000374019146, -5.027299880981445 ]

[ 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, 8, 9, 1, 8, 15, 1, 8, 16, 1, 9, 19, 1, 9, 18, 1, 9, 17, 1 ]

76.9856

null

NIST

kJ/mol

null

65.77248

kJ/mol

MOPAC_2227/PM7_reference

Ethyl propionate

2,227

0

1

CCOC(=O)CC

3.1.0

CCOC(=O)CC

2024.03.5

CCC(=O)OCC

20240905

[ "PM7" ]

Ethyl propionate H=-111.5 HR=NIST

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

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

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

[ 0, 0, 0, 1.523300051689148, 0, 0, 2.040800094604492, 0, 1.4081000089645386, 4.060299873352051, 0.0003000000142492354, 2.6558001041412354, 5.540299892425537, 0.002400000113993883, 2.3062000274658203, 3.398099899291992, 0.00039999998989515007, 1.382699966430664, 1.4199999570846558, -0.00009999999747378752, 2.438800096511841, -0.40230000019073486, -0.8804000020027161, 0.5203999876976013, -0.4020000100135803, 0.8801000118255615, 0.5210000276565552, -0.40149998664855957, 0.0005000000237487257, -1.0194000005722046, 1.922700047492981, -0.8826000094413757, -0.5440999865531921, 1.9218000173568726, 0.8831999897956848, -0.5443000197410583, 3.750699996948242, -0.9013000130653381, 3.2130000591278076, 3.7492001056671143, 0.9010000228881836, 3.21370005607605, 5.809599876403809, -0.8792999982833862, 1.7100000381469727, 5.80679988861084, 0.8847000002861023, 1.7094999551773071, 6.1595001220703125, 0.003700000001117587, 3.210099935531616 ]

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

-466.516

null

NIST

kJ/mol

null

-455.520448

kJ/mol

MOPAC_2228/PM7_reference

Ethyl radical

2,228

0

2

C[CH2]

3.1.0

[CH2-]C

2024.03.5

C[CH2]

20240905

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

Ethyl radical H=25.0 HR=FDRH1969

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

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

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

[ 0, 0, 0, 1.4652999639511108, 0, 0, 1.885599970817566, 0, 1.0161000490188599, 1.8880000114440918, -0.8664000034332275, -0.5288000106811523, 1.843999981880188, 0.9041000008583069, -0.506600022315979, -0.54830002784729, 0.4799000024795532, 0.7753999829292297, -0.5494999885559082, -0.46959999203681946, -0.7806000113487244 ]

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

104.6

null

FDRH1969

kJ/mol

null

70.780728

kJ/mol

MOPAC_2229/PM7_reference

Ethyl tert-butyl disulfide

2,229

0

1

CCSSC(C)(C)C

3.1.0

CCSSC(C)(C)C

2024.03.5

CCSSC(C)(C)C

20240905

[ "PM7" ]

Ethyl tert-butyl disulfide H=-32.8 HR=NIST

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

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

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

[ -0.007400000002235174, 0.03709999844431877, 0.017400000244379044, 1.398800015449524, -0.29899999499320984, 0.5019000172615051, -0.13809999823570251, 1.5338000059127808, -0.2361000031232834, -0.3416000008583069, -0.7570000290870667, -1.2445000410079956, -1.298200011253357, -0.5256999731063843, 1.2553999423980713, -0.9919999837875366, 0.3100999891757965, 3.040600061416626, 0.17820000648498535, -0.7595999836921692, 3.9788999557495117, 0.40610000491142273, -0.13760000467300415, 5.345399856567383, 1.704300045967102, 0.3046000003814697, 1.3654999732971191, 1.5124000310897827, -1.3560999631881714, 0.7710000276565552, 2.134999990463257, -0.09700000286102295, -0.2892000079154968, 0.10939999669790268, 2.1338999271392822, 0.6492000222206116, -1.1502000093460083, 1.819100022315979, -0.5519000291824341, 0.5450999736785889, 1.8560999631881714, -1.0333000421524048, -1.3555999994277954, -0.5573999881744385, -1.6166000366210938, -0.2515999972820282, -1.8413000106811523, -1.0959999561309814, 0.3463999927043915, -0.4925000071525574, -2.0590999126434326, -0.241799995303154, -1.777899980545044, 4.075799942016602, 1.1303999423980713, -0.8557999730110168, 3.4279000759124756, 0.8532000184059143, 0.8641999959945679, 5.285600185394287, -0.5216000080108643, -0.05000000074505806, 5.928299903869629, 1.095900058746338, -0.7560999989509583, 5.9380998611450195 ]

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

-137.2352

null

NIST

kJ/mol

null

-137.574104

kJ/mol

MOPAC_2230/PM7_reference

Ethyl trans-2-pentenoate

2,230

0

1

CCC=CC(=O)OCC

3.1.0

CCC=CC(=O)OCC

2024.03.5

CCC=CC(=O)OCC

20240905

[ "PM7" ]

Ethyl trans-2-pentenoate H=-94.2 HR=NIST

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

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

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

[ 0, 0, 0, 1.5204999446868896, 0, 0, 1.8696999549865723, 0, 1.392899990081787, 3.1977999210357666, 0.0020000000949949026, 1.6720999479293823, 4.033699989318848, 0.004100000020116568, 0.7991999983787537, 3.4138998985290527, 0.00139999995008111, 3.1214001178741455, 4.661200046539307, 0.0052999998442828655, 3.61080002784729, 4.948400020599365, 0.004600000102072954, 5.073500156402588, 6.448400020599365, 0.014700000174343586, 5.3643999099731445, -0.39750000834465027, 0.8852999806404114, 0.5134999752044678, -0.39750000834465027, -0.8787000179290771, 0.5249000191688538, -0.3950999975204468, -0.006800000090152025, -1.0216000080108643, 1.9515999555587769, -0.9014000296592712, -0.4699000120162964, 1.9526000022888184, 0.9006999731063843, -0.4699999988079071, 2.519700050354004, -0.002300000051036477, 3.741300106048584, 5.531300067901611, 0.008899999782443047, 2.9435999393463135, 4.47629976272583, -0.8812000155448914, 5.553599834442139, 4.464200019836426, 0.882099986076355, 5.55679988861084, 6.9481000900268555, -0.8647000193595886, 4.940299987792969, 6.934599876403809, 0.904699981212616, 4.946800231933594, 6.645500183105469, 0.012299999594688416, 6.442599773406982 ]

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

-394.1328

null

NIST

kJ/mol

null

-392.29184

kJ/mol

MOPAC_2231/PM7_reference

Ethyl zinc

2,231

0

2

CC[Zn]

3.1.0

CC[Zn]

2024.03.5

CC[Zn]

20240905

[ "PM7" ]

Ethyl zinc HR=NIST H=37.7

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

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

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

[ 0, 0, 0, 1.5181000232696533, 0, 0, 1.9362000226974487, 0, 1.013100028038025, 1.9356000423431396, -0.8597999811172485, -0.536300003528595, 1.9031000137329102, 0.9014999866485596, -0.4999000132083893, -0.4027000069618225, 0.8677999973297119, 0.5303000211715698, -0.4025000035762787, -0.003599999938160181, -1.0170999765396118, -0.828499972820282, -1.5758999586105347, 0.8873999714851379 ]

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

157.7368

null

NIST

kJ/mol

null

200.689744

kJ/mol

MOPAC_2232/PM7_reference

Ethyl(1,1-dimethylpropyl)malonodinitrile

2,232

0

1

CCC(C(CC)(C)C)(C#N)C#N

3.1.0

CCC(C)(C)C(C#N)(C#N)CC

2024.03.5

CCC(C)(C)C(CC)(C#N)C#N

20240905

[ "PM7" ]

Ethyl(1,1-dimethylpropyl)malonodinitrile H=14.64 HR=NIST

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

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

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

[ 0, 0, 0, 1.5528000593185425, 0, 0, -0.4772000014781952, 0, -1.3788000345230103, -0.45890000462532043, 1.2186000347137451, 0.660099983215332, -0.6051999926567078, -1.2610000371932983, 0.7609999775886536, -2.1326000690460205, -1.1241999864578247, 0.7718999981880188, -0.08389999717473984, -1.2789000272750854, 2.2004001140594482, -0.18799999356269836, -2.5436999797821045, 0.009499999694526196, -0.5789999961853027, -2.5127999782562256, -1.0283000469207764, -0.6736999750137329, -3.8271000385284424, 0.6819999814033508, -0.8057000041007996, 2.183799982070923, 1.1933000087738037, -0.8468999862670898, -0.006000000052154064, -2.4737000465393066, 1.9189000129699707, 0.017000000923871994, 1.0469000339508057, 2.1324000358581543, 1.1832000017166138, -0.7684000134468079, 1.924399971961975, -0.9485999941825867, -0.4374000132083893, -2.552999973297119, -1.1022000312805176, -0.24079999327659607, -2.464900016784668, -0.21549999713897705, 1.2884999513626099, -2.602799892425537, -1.967900037765503, 1.292799949645996, 0.9797999858856201, -1.5348999500274658, 2.2532999515533447, -0.22390000522136688, -0.31459999084472656, 2.7040998935699463, -0.6197999715805054, -2.0253000259399414, 2.8020999431610107, 0.9146000146865845, -2.586400032043457, -0.08470000326633453, -0.2371000051498413, -3.956899881362915, 1.6783000230789185, -1.7640999555587769, -3.847399950027466, 0.7885000109672546, -0.3917999863624573, -4.705900192260742, 0.08839999884366989, 1.7960000038146973, 2.1458001136779785, -0.3617999851703644, 1.8538000583648682, 1.1619999408721924, -1.830199956893921, 3.229300022125244, 1.1816999912261963, -0.7243000268936157 ]

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

61.25376

null

NIST

kJ/mol

null

85.462384

kJ/mol

MOPAC_2233/PM7_reference

Ethyl, cation

2,233

1

C[CH2+]

3.1.0

[CH2-]C

2024.03.5

C[CH2]

20240905

[ "CHARGE=1", "PM7" ]

Ethyl, cation H=216.0 HR=TM1981

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

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

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

[ 0, 0, 0, 1.4078999757766724, 0, 0, 1.9057999849319458, 0, 1.0069999694824219, 1.9076000452041626, -0.7634999752044678, -0.6538000106811523, 1.8525999784469604, 0.9623000025749207, -0.43389999866485596, -0.5860999822616577, 0.39160001277923584, 0.8490999937057495, -0.5857999920845032, -0.3930000066757202, -0.8489000201225281 ]

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

903.744

null

TM1981

kJ/mol

null

897.40524

kJ/mol

MOPAC_2234/PM7_reference

Ethyl-(E)-2-butenoate

2,234

0

1

CCOC(=O)C=CC

3.1.0

CC=CC(=O)OCC

2024.03.5

CCOC(=O)C=CC

20240905

[ "PM7" ]

Ethyl-(E)-2-butenoate H=-89.8 HR=NIST

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

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

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

[ 0, 0, 0, 1.5205999612808228, 0, 0, 1.8694000244140625, 0, 1.3930000066757202, 3.196899890899658, 0.004699999932199717, 1.6734999418258667, 4.033999919891357, 0.008799999952316284, 0.8016999959945679, 3.411099910736084, 0.00430000014603138, 3.123800039291382, 4.657100200653076, 0.011800000444054604, 3.6150999069213867, 4.956299781799316, 0.012199999764561653, 5.068600177764893, -0.39750000834465027, 0.8852999806404114, 0.5134999752044678, -0.39739999175071716, -0.8787000179290771, 0.5249000191688538, -0.3950999975204468, -0.006899999920278788, -1.0216000080108643, 1.9515000581741333, 0.9013000130653381, -0.4702000021934509, 1.9529000520706177, -0.9007999897003174, -0.46950000524520874, 2.5157999992370605, -0.002300000051036477, 3.742300033569336, 5.530600070953369, 0.018300000578165054, 2.9514999389648438, 5.53980016708374, 0.902400016784668, 5.353700160980225, 4.055500030517578, 0.0019000000320374966, 5.698699951171875, 5.5578999519348145, -0.8669000267982483, 5.350800037384033 ]

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

-375.7232

null

NIST

kJ/mol

null

-373.124936

kJ/mol

MOPAC_2235/PM7_reference

Ethyl-t-butyl sulfone

2,235

0

1

CCS(=O)(=O)C(C)(C)C

3.1.0

CC[S+4](=O)(=O)C(C)(C)C

2024.03.5

CCS(=O)(=O)C(C)(C)C

20240905

[ "PM7" ]

Ethyl-t-butyl sulfone H=-117.44 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 ]

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

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

[ 0, 0, 0, 2.537899971008301, 0, 0, 1.2252000570297241, 0, -2.634700059890747, 1.2388999462127686, 1.7412999868392944, -2.1624999046325684, 1.266800045967102, 1.7699999809265137, -0.32659998536109924, 0.02280000038444996, 1.0715999603271484, 0.22280000150203705, 3.444000005722046, 1.5063999891281128, -0.24879999458789825, 2.49429988861084, 2.3076999187469482, -2.6168999671936035, -0.024399999529123306, 2.3203999996185303, -2.577500104904175, 2.6212000846862793, 1.2024999856948853, 1.277500033378601, 0.3779999911785126, 3.777899980545044, -0.23829999566078186, 2.14739990234375, -0.49390000104904175, -2.275899887084961, 2.1500000953674316, 3.7808001041412354, -0.2596000134944916, 1.281999945640564, 3.3220999240875244, 1.2055000066757202, 0.38089999556541443, -0.5210000276565552, -2.14739990234375, 1.1164000034332275, -0.1468999981880188, -4.146299839019775, 2.5283000469207764, 1.0780999660491943, 0.18940000236034393, 1.2692999839782715, 3.2356998920440674, 0.11209999769926071, -0.9071999788284302, 1.517799973487854, -0.16439999639987946, -0.023499999195337296, 1.1660000085830688, 1.3164000511169434, 1.9646999835968018, 0.31700000166893005, -4.672599792480469, 0.1972000002861023, 0.3109000027179718, -4.544000148773193, 1.0989999771118164, -1.204200029373169, -4.439899921417236 ]

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

-491.36896

null

NIST

kJ/mol

null

-461.980544

kJ/mol

MOPAC_2236/PM7_reference

Ethylamine

2,236

0

1

CCN

3.1.0

CCN

2024.03.5

CCN

20240905

[ "GEO-OK", "PM7" ]

Ethylamine DR=NLM1967 HR=C&P1970 D=1.22 H=-11.4 I=9.5 IR=LLNBS82 S=67.83 CP=17.09

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

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

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

[ 0, 0, 0, 1.5353000164031982, 0, 0, 2.132699966430664, 0, 1.3493000268936157, 1.9213000535964966, -0.8902999758720398, -0.5443999767303467, 1.9212000370025635, 0.8903999924659729, -0.5443999767303467, -0.4032000005245209, 0.8848000168800354, 0.5029000043869019, -0.39259999990463257, -0.0010999999940395355, -1.0227999687194824, -0.4032999873161316, -0.8835999965667725, 0.5048999786376953, 1.8707000017166138, 0.817300021648407, 1.8746999502182007, 1.8693000078201294, -0.8165000081062317, 1.8753999471664429 ]

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

-47.6976

null

C&P1970

kJ/mol

9.5

null

LLNBS82

eV

283.80072

J/mol/K

71.50456

J/mol/K

1.22

NLM1967

D

-47.463296

kJ/mol

MOPAC_2237/PM7_reference

Ethylbenzene

2,237

0

1

CCc1ccccc1

3.1.0

CCc1ccccc1

2024.03.5

CCC1=CC=CC=C1

20240905

[ "PM7" ]

Ethylbenzene H=7.15,0.19 HR=C&P1970 I=8.8 IR=LLNBS82

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

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

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

[ 0, 0, 0, 2.7923998832702637, 0, 0, 0.6984000205993652, 1.2060999870300293, 0, 0.6984000205993652, -1.2063000202178955, 0, 2.091099977493286, 1.2075999975204468, 0, 2.091099977493286, -1.207900047302246, 0, -1.0872000455856323, -0.00009999999747378752, 0, 0.15449999272823334, 2.1486001014709473, 0, 0.15440000593662262, -2.1487998962402344, 0, 2.633699893951416, 2.150099992752075, 0, 2.6338000297546387, -2.1503000259399414, 0, 4.291600227355957, -0.00009999999747378752, 0, 4.8140997886657715, -0.00019999999494757503, -1.4388999938964844, 4.684999942779541, -0.8812999725341797, 0.5467000007629395, 4.685200214385986, 0.8808000087738037, 0.546999990940094, 4.467199802398682, -0.8837000131607056, -1.9879000186920166, 5.908999919891357, 0.001500000013038516, -1.465000033378601, 4.4644999504089355, 0.881600022315979, -1.9890999794006348 ]

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

29.9156

0.79496

C&P1970

kJ/mol

8.8

null

LLNBS82

eV

null

35.50124

kJ/mol

MOPAC_2238/PM7_reference

Ethylcyclohexane

2,238

0

1

CCC1CCCCC1

3.1.0

CCC1CCCCC1

2024.03.5

CCC1CCCCC1

20240905

[ "PM7" ]

Ethylcyclohexane H=-41.05 HR=NIST

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

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

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

[ 0, 0, 0, 1.539199948310852, 0, 0, 2.079699993133545, 0, 1.4357999563217163, 1.5477999448776245, 1.2093000411987305, 2.2156999111175537, 0.013700000010430813, 1.2196999788284302, 2.2109999656677246, -0.5182999968528748, 1.2285000085830688, 0.7716000080108643, -0.5508000254631042, 0.021299999207258224, -1.4387999773025513, -0.34929999709129333, -1.3205000162124634, -2.143199920654297, -0.35989999771118164, -0.9225999712944031, 0.512499988079071, 1.9154000282287598, 0.8847000002861023, -0.5455999970436096, 1.9204000234603882, -0.8809999823570251, -0.5465999841690063, 3.184299945831299, 0.008999999612569809, 1.4249999523162842, 1.7868000268936157, -0.9363999962806702, 1.9464999437332153, 1.9265999794006348, 1.1904000043869019, 3.253200054168701, 1.9319000244140625, 2.1440000534057617, 1.7661000490188599, -0.3619000017642975, 2.102400064468384, 2.759200096130371, -0.3734999895095825, 0.33480000495910645, 2.7488999366760254, -1.6227999925613403, 1.2355999946594238, 0.7773000001907349, -0.20520000159740448, 2.156899929046631, 0.26080000400543213, -1.628999948501587, 0.2694999873638153, -1.4214999675750732, -0.06629999727010727, 0.8302000164985657, -2.0160000324249268, 0.7111999988555908, -1.5872000455856323, -2.209199905395508, -0.859000027179718, -2.1305999755859375, -1.6095000505447388, -0.7465000152587891, -1.2950999736785889, -3.1638998985290527 ]

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

-171.7532

null

NIST

kJ/mol

null

-160.975216

kJ/mol

MOPAC_2239/PM7_reference

Ethylene glycol

2,239

0

1

OCCO

3.1.0

OCCO

2024.03.5

C(CO)O

20240905

[ "PM7" ]

Ethylene glycol H=-93.9 HR=C&P1970 S=72.61 CP=19.77

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

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

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

[ -0.0017000000225380063, 0.03909999877214432, 0.01979999989271164, 1.454800009727478, 0.3312999904155731, -0.39559999108314514, 1.5499000549316406, 1.2558000087738037, -0.994700014591217, 2.128700017929077, 0.396699994802475, 0.4763999879360199, 1.9361000061035156, -0.6621999740600586, -1.2725000381469727, -0.6783000230789185, 0.8769000172615051, -0.2232999950647354, -0.4771000146865845, -1.1309000253677368, -0.6068000197410583, -0.09759999811649323, -0.20010000467300415, 1.0947999954223633, -0.35600000619888306, -1.0674999952316284, -1.5817999839782715, 1.8131999969482422, -1.5547000169754028, -0.8759999871253967 ]

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

-392.8776

null

C&P1970

kJ/mol

null

303.80024

J/mol/K

82.71768

J/mol/K

null

-398.446504

kJ/mol

MOPAC_2240/PM7_reference

Ethylene oxide

2,240

0

1

O1CC1

3.1.0

C1CO1

2024.03.5

C1CO1

20240905

[ "PM7" ]

Ethylene oxide D=1.89 HR=C&P1970 I=10.57 H=-12.58 DR=NLM1967 IR=TBBB1970

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

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

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

[ 0, 0, 0, 1.4301999807357788, 0, 0, 0.7713000178337097, 0, -1.2690999507904053, -0.45820000767707825, 0.9099000096321106, 0.3797999918460846, -0.45809999108314514, -0.910099983215332, 0.37959998846054077, 0.8927000164985657, -0.9096999764442444, -1.851699948310852, 0.892799973487854, 0.909500002861023, -1.8518999814987183 ]

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

-52.63472

null

C&P1970

kJ/mol

10.57

null

TBBB1970

eV

null

1.89

NLM1967

D

-47.124392

kJ/mol

MOPAC_2241/PM7_reference

Ethylene phosphate anion

2,241

-1

1

[O][P-]1(=O)OCCO1

3.1.0

O=[P+2]1([O-])OCCO1

2024.03.5

C1COP(=O)([O])O1

20240905

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

Ethylene phosphate anion H=-274.2 HR=PW91D

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

[ 15, 8, 6, 6, 8, 8, 8, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.4783999919891357, 0, 0, -1.1725000143051147, 0, -2.301800012588501, -1.1753000020980835, -1.4621000289916992, -1.7764999866485596, -0.527999997138977, 0.8324000239372253, -1.3476999998092651, -0.8166999816894531, 0.41530001163482666, 1.160099983215332, -0.5278000235557556, -1.4986000061035156, -0.5117999911308289, -0.6093000173568726, 0.1088000014424324, -3.2460999488830566, -2.191999912261963, 0.40470001101493835, -2.434799909591675, -2.1953001022338867, -1.8564000129699707, -1.6181000471115112, -0.6137999892234802, -2.151400089263916, -2.4326999187469482 ]

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

-1,147.2528

null

PW91D

kJ/mol

null

-1,147.863664

kJ/mol

MOPAC_2242/PM7_reference

Ethylene phosphate

2,242

0

1

OP1(=O)OCCO1

3.1.0

O=[P+2]1(O)OCCO1

2024.03.5

C1COP(=O)(O)O1

20240905

[ "PM7" ]

Ethylene phosphate H=-233.2 HR=PW91D

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

[ 15, 8, 6, 6, 8, 8, 8, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.4494999647140503, 0, 0, -1.8868000507354736, 0, -1.6739000082015991, -1.8738000392913818, -1.3813999891281128, -0.9757000207901001, -0.7272999882698059, 0.7452999949455261, -1.2353999614715576, -0.724399983882904, 0.6546000242233276, 1.2618000507354736, -0.7300000190734863, -1.4388999938964844, -0.09160000085830688, -1.7694000005722046, -0.05719999969005585, -2.773099899291992, -2.7767999172210693, 0.6100999712944031, -1.4263999462127686, -2.768399953842163, -1.5699000358581543, -0.352400004863739, -1.7232999801635742, -2.227299928665161, -1.6742000579833984, -0.012900000438094139, 1.0161999464035034, 1.9035999774932861 ]

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

-975.7088

null

PW91D

kJ/mol

null

-996.02212

kJ/mol

MOPAC_2243/PM7_reference

Ethylene ruthenium tetracarbonyl

2,243

0

1

[CH2]C[Ru]([C][O])([C][O])([C][O])[C][O]

3.1.0

[CH2-]C[Ru]([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[CH2]C[Ru]([C][O])([C][O])([C][O])[C][O]

20240905

[ "SHIFT=20", "PULAY", "PM7" ]

Ethylene ruthenium tetracarbonyl D=1.629 DR=PW91D H=-118.3 HR=PW91D

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

[ 44, 6, 6, 6, 6, 6, 8, 8, 8, 8, 6, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.0834999084472656, 0, 0, -1.2971999645233154, 0, -0.8815000057220459, 0.10329999774694443, -1.9479999542236328, -0.027499999850988388, -0.45890000462532043, 0.0052999998442828655, 1.5003999471664429, 0.11069999635219574, 1.947700023651123, -0.03779999911785126, -2.298099994659424, 0.002099999925121665, -1.499500036239624, 0.14409999549388885, -3.098099946975708, -0.036400001496076584, -0.8507999777793884, 0.009399999864399433, 2.6094000339508057, 0.1543000042438507, 3.0977001190185547, -0.05299999937415123, 1.594099998474121, -0.007499999832361937, -1.3378000259399414, 2.511399984359741, -0.8919000029563904, 0.4440000057220459, 2.512500047683716, 0.8974000215530396, 0.4325000047683716, 1.636299967765808, 0.8845999836921692, -1.9530999660491943, 1.6380000114440918, -0.9056000113487244, -1.9437999725341797 ]

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

-494.9672

null

PW91D

kJ/mol

null

1.629

PW91D

D

-485.339816

kJ/mol

MOPAC_2244/PM7_reference

Ethylene, cation

2,244

1

2

[CH2][CH2+]

3.1.0

[CH2-][CH2-]

2024.03.5

[CH2][CH2]

20240905

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

Ethylene, cation H=257 HR=HHKS1986

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

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

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

[ 0, 0, 0, 1.3690999746322632, 0, 0, 1.9804999828338623, 0, 0.9217000007629395, -0.6118999719619751, 0.669700026512146, 0.6327000260353088, -0.6114000082015991, -0.6699000000953674, -0.6330000162124634, 1.9809999465942383, 0, -0.9212999939918518 ]

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

1,075.288

null

HHKS1986

kJ/mol

null

1,027.983696

kJ/mol

MOPAC_2245/PM7_reference

Ethylene

2,245

0

1

C=C

3.1.0

C=C

2024.03.5

C=C

20240905

[ "SYMMETRY", "PM7" ]

Ethylene I=10.51 IR=LLNBS82 HR=C&P1970 H=12.45,0.10

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

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

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

[ 0, 0, 0, 1.3295999765396118, 0, 0, 1.9280999898910522, 0, 0.8988000154495239, -0.5985000133514404, 0, 0.8988000154495239, -0.5985000133514404, 0, -0.8988000154495239, 1.9280999898910522, 0, -0.8988000154495239 ]

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

52.0908

0.41840000000000005

C&P1970

kJ/mol

10.51

null

LLNBS82

eV

null

57.96932

kJ/mol

MOPAC_2246/PM7_reference

Ethyleneimine (Azirane)

2,246

0

1

N1CC1

3.1.0

C1CN1

2024.03.5

C1CN1

20240905

[ "PM7" ]

Ethyleneimine (Azirane) DR=NLM1967 D=1.90 I=9.9 IR=LLNBS82 H=30.2 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.5118000507354736, 0, 0, 0.7562999725341797, 0, -1.2696000337600708, -0.5501999855041504, 0.9200999736785889, 0.21379999816417694, -0.5551999807357788, -0.8762000203132629, 0.32580000162124634, 2.066499948501587, -0.8762999773025513, 0.3260999917984009, 2.0613999366760254, 0.9204999804496765, 0.21289999783039093, 0.7511000037193298, -0.8712999820709229, -1.7862999439239502 ]

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

126.3568

null

C&P1970

kJ/mol

9.9

null

LLNBS82

eV

null

1.9

NLM1967

D

135.109728

kJ/mol

MOPAC_2247/PM7_reference

Ethylenetricarbonitrile

2,247

0

1

N#CC=C(C#N)C#N

3.1.0

N#CC=C(C#N)C#N

2024.03.5

C(=C(C#N)C#N)C#N

20240905

[ "PM7" ]

Ethylenetricarbonitrile H=124.4 HR=NIST

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

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

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

[ 0, 0, 0, 1.3483999967575073, 0, 0, -0.7809000015258789, 0, -1.1849000453948975, -1.4428999423980713, -0.00009999999747378752, -2.1338000297546387, 2.139699935913086, 0.0003000000142492354, -1.1850999593734741, 2.7904000282287598, 0.0005000000237487257, -2.1407999992370605, 2.0820000171661377, -0.00019999999494757503, 1.2233999967575073, 2.674099922180176, -0.0005000000237487257, 2.216399908065796, -0.5770000219345093, -0.00009999999747378752, 0.9424999952316284 ]

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

520.4896

null

NIST

kJ/mol

null

488.615888

kJ/mol

MOPAC_2248/PM7_reference

Ethylmalonic acid

2,248

0

1

CCC(C(=O)O)C(=O)O

3.1.0

CCC(C(=O)O)C(=O)O

2024.03.5

CCC(C(=O)O)C(=O)O

20240905

[ "PM7" ]

Ethylmalonic acid H=-203.1 HR=NIST

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

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

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

[ -0.09350000321865082, -0.00839999970048666, 0.07509999722242355, 3.3610000610351562, 1.7316999435424805, 0.5460000038146973, 2.517400026321411, 0.9836000204086304, 1.2985999584197998, 2.8378000259399414, -0.09139999747276306, 1.725000023841858, 1.191100001335144, 1.6833000183105469, 1.4479999542236328, 1.3834999799728394, 3.1623001098632812, 1.6655000448226929, 0.9628000259399414, 4.079899787902832, 1.0176000595092773, 2.1008999347686768, 3.362299919128418, 2.7995998859405518, -0.7300000190734863, -0.3118000030517578, 0.9151999950408936, 0.7617999911308289, -0.6970999836921692, 0.054099999368190765, -0.6668999791145325, -0.1770000010728836, -0.8450999855995178, 4.251299858093262, 1.3179999589920044, 0.4147999882698059, 0.34630000591278076, 1.4469000101089478, 0.18490000069141388, 0.6636999845504761, 1.2508000135421753, 2.346400022506714, 2.278899908065796, 4.31689977645874, 2.9941999912261963, -0.5404999852180481, 2.115600109100342, 0.20100000500679016, 0.9192000031471252, 1.753000020980835, -0.7160999774932861 ]

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

-849.7704

null

NIST

kJ/mol

null

-817.628912

kJ/mol

MOPAC_2249/PM7_reference

Ethylmercuric bromide

2,249

0

1

CC[Hg]Br

3.1.0

CC[Hg]Br

2024.03.5

CC[Hg]Br

20240905

[ "PM7" ]

Ethylmercuric bromide H=-7.2 HR=WEPS1982 D=2.8 DR=MCC1974

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

[ 6, 6, 1, 1, 1, 1, 1, 80, 35 ]

[ "C", "C", "H", "H", "H", "H", "H", "Hg", "Br" ]

[ 0, 0, 0, 1.5242999792099, 0, 0, 1.954800009727478, 0, 1.0094000101089478, 1.9536999464035034, -0.8513000011444092, -0.5435000061988831, 1.9031000137329102, 0.9053000211715698, -0.49720001220703125, -0.3686999976634979, 0.9218000173568726, 0.49639999866485596, -0.3682999908924103, 0.05429999902844429, -1.045699954032898, -0.8431000113487244, -1.6506999731063843, 0.9282000064849854, -1.7663999795913696, -3.591200113296509, 2.01990008354187 ]

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

-30.1248

null

WEPS1982

kJ/mol

null

2.8

MCC1974

D

-13.727704

kJ/mol

MOPAC_2250/PM7_reference

Ethylmercuric chloride

2,250

0

1

CC[Hg]Cl

3.1.0

CC[Hg]Cl

2024.03.5

CC[Hg]Cl

20240905

[ "PM7" ]

Ethylmercuric chloride H=-15.0 D=2.99 I=10.22 HR=WEPS1982 DR=MCC1974 IR=BCTS1981

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

[ 6, 6, 1, 1, 1, 1, 1, 80, 17 ]

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

[ 0, 0, 0, 1.5245000123977661, 0, 0, 1.955399990081787, 0, 1.0092999935150146, 1.9543999433517456, -0.8507000207901001, -0.5439000129699707, 1.9026999473571777, 0.9059000015258789, -0.4966000020503998, -0.36899998784065247, 0.921500027179718, 0.498199999332428, -0.3686000108718872, 0.05570000037550926, -1.0462000370025635, -0.8429999947547913, -1.6477999687194824, 0.9232000112533569, -1.739300012588501, -3.488100051879883, 1.9529999494552612 ]

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

-62.76

null

WEPS1982

kJ/mol

10.22

null

BCTS1981

eV

null

2.99

MCC1974

D

-39.911176

kJ/mol

MOPAC_2251/PM7_reference

Ethylmercuric iodide

2,251

0

1

CC[Hg]I

3.1.0

CC[Hg]I

2024.03.5

CC[Hg]I

20240905

[ "PM7" ]

Ethylmercuric iodide H=3.3 D=3.04 HR=WEPS1982 DR=MCC1974

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

[ 6, 6, 1, 1, 1, 1, 1, 80, 53 ]

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

[ 0, 0, 0, 1.5240000486373901, 0, 0, 1.9555000066757202, 0, 1.0088000297546387, 1.9545999765396118, -0.8501999974250793, -0.5440999865531921, 1.902500033378601, 0.9056000113487244, -0.49709999561309814, -0.37049999833106995, 0.9182999730110168, 0.5002999901771545, -0.3702999949455261, 0.05299999937415123, -1.0444999933242798, -0.8382999897003174, -1.6514999866485596, 0.9244999885559082, -1.8087999820709229, -3.7379000186920166, 2.093600034713745 ]

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

13.8072

null

WEPS1982

kJ/mol

null

3.04

MCC1974

D

28.970016

kJ/mol

MOPAC_2252/PM7_reference

Ethylphosphine

2,252

0

1

CCP

3.1.0

CCP

2024.03.5

CCP

20240905

[ "GEO-OK", "PM7" ]

Ethylphosphine HR=YK1964 H=-12.0

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

[ 6, 6, 15, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5358999967575073, 0, 0, 2.45740008354187, 0, 1.6541999578475952, 1.8904000520706177, -0.8901000022888184, -0.6010000109672546, 1.8904000520706177, 0.8901000022888184, -0.6008999943733215, -0.4438999891281128, 0.886900007724762, 0.4731000065803528, -0.365200012922287, -0.0012000000569969416, -1.0406999588012695, -0.4442000091075897, -0.8855000138282776, 0.47530001401901245, 1.8564000129699707, 1.1482000350952148, 2.39520001411438, 1.8524999618530273, -1.1446000337600708, 2.3975000381469727 ]

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

-50.208

null

YK1964

kJ/mol

null

-67.981632

kJ/mol

MOPAC_2253/PM7_reference

Ethylphosphonic acid

2,253

0

1

CCP(=O)(O)O

3.1.0

CC[P+2](=O)(O)O

2024.03.5

CCP(=O)(O)O

20240905

[ "PM7" ]

Ethylphosphonic acid H=-210.1 HR=PW91D

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

[ 8, 15, 8, 8, 6, 1, 1, 6, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.6073999404907227, 0, 0, 1.9788999557495117, 0, 1.5666999816894531, 2.184999942779541, -1.1269999742507935, -0.7365999817848206, 1.9523999691009521, 1.7580000162124634, -0.3547999858856201, -0.34880000352859497, -0.9521999955177307, -0.05400000140070915, 2.0422000885009766, -0.954200029373169, 1.9076000452041626, 1.7877999544143677, 2.2086000442504883, -1.8235000371932983, 1.2776999473571777, 2.387399911880493, 0.3027999997138977, 3.014400005340576, 1.9678000211715698, -0.018799999728798866, 2.430999994277954, 1.65910005569458, -2.5278000831604004, 0.7554000020027161, 2.114799976348877, -2.19320011138916, 2.0601000785827637, 3.2695000171661377, -1.9061000347137451 ]

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

-879.0584

null

PW91D

kJ/mol

null

-856.891568

kJ/mol

MOPAC_2254/PM7_reference

Ethylphosphonic dichloride

2,254

0

1

CCP(=O)(Cl)Cl

3.1.0

CC[P+2](=O)(Cl)Cl

2024.03.5

CCP(=O)(Cl)Cl

20240905

[ "PM7" ]

Ethylphosphonic dichloride H=-136.4 HR=C&P1970

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

[ 15, 17, 17, 6, 6, 8, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.8791999816894531, 0, 0, -0.5357000231742859, 0, -1.801300048828125, -0.4885999858379364, 1.6619999408721924, 0.6549999713897705, 0.05090000107884407, 2.9030001163482666, -0.07769999653100967, -0.5486999750137329, -1.1503000259399414, 0.7369999885559082, -0.17679999768733978, 1.7116999626159668, 1.7417999505996704, -1.6191999912261963, 1.7079999446868896, 0.6743000149726868, -0.32420000433921814, 3.8106000423431396, 0.4189999997615814, -0.275299996137619, 2.9716999530792236, -1.1262999773025513, 1.1478999853134155, 2.981100082397461, -0.07010000199079514 ]

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

-570.6976

null

C&P1970

kJ/mol

null

-521.460288

kJ/mol

MOPAC_2255/PM7_reference

Ethylsilane

2,255

0

1

CC[SiH3]

3.1.0

CC[SiH3]

2024.03.5

CC[SiH3]

20240905

[ "PM7" ]

Ethylsilane H=-15 I=10.18 IR=RDSH1977 DR=MCC1974 D=0.81 HR=SNS1962

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

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

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

[ 0, 0, 0, 1.4544999599456787, 0, 0, 2.0399999618530273, 0, 1.7697999477386475, 3.562000036239624, 0.0003000000142492354, 1.9558000564575195, 1.926900029182434, 1.1851999759674072, -0.6959999799728394, 1.9280999898910522, -1.1842000484466553, -0.6969000101089478, 1.6121000051498413, -0.8853999972343445, 2.302500009536743, 1.6126999855041504, 0.8859000205993652, 2.302000045776367, 3.8136000633239746, -0.00139999995008111, 3.0271999835968018, 4.05079984664917, 0.8876000046730042, 1.5298000574111938, 4.0518999099731445, -0.8848999738693237, 1.5268000364303589 ]

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

-62.76

null

SNS1962

kJ/mol

10.18

null

RDSH1977

eV

null

0.81

MCC1974

D

-37.149736

kJ/mol

MOPAC_2256/PM7_reference

Ethyltin trichloride

2,256

0

1

CC[Sn](Cl)(Cl)Cl

3.1.0

CC[Sn](Cl)(Cl)Cl

2024.03.5

CC[Sn](Cl)(Cl)Cl

20240905

[ "PM7" ]

Ethyltin trichloride H=-102.0 HR=KRZ1973

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

[ 6, 6, 50, 1, 1, 1, 17, 1, 1, 17, 17 ]

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

[ 0, 0, 0, 1.5262000560760498, 0, 0, -0.9038000106811523, 0, -1.9248000383377075, -0.3659999966621399, 0.8784000277519226, 0.5673999786376953, -0.36579999327659607, -0.8783000111579895, 0.567799985408783, 1.9076999425888062, 0.00930000003427267, 1.0318000316619873, -3.210099935531616, 0.061400000005960464, -1.7168999910354614, 1.9541000127792358, -0.8913999795913696, -0.47699999809265137, 1.955199956893921, 0.8820000290870667, -0.49320000410079956, -0.30790001153945923, -1.9101999998092651, -3.0920000076293945, -0.2101999968290329, 1.8488999605178833, -3.1359000205993652 ]

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

-426.768

null

KRZ1973

kJ/mol

null

-370.384416

kJ/mol

MOPAC_2257/PM7_reference

Ethyltrimethyltin

2,257

0

1

CC[Sn](C)(C)C

3.1.0

CC[Sn](C)(C)C

2024.03.5

CC[Sn](C)(C)C

20240905

[ "PM7" ]

Ethyltrimethyltin H=-7.0 HR=KRZ1973

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

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

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

[ 0, 0, 0, 2.140399932861328, 0, 0, 2.858799934387207, 0, 2.016200065612793, 3.8987998962402344, -0.3156999945640564, 2.0622000694274902, 2.8561999797821045, -1.743899941444397, -1.0140000581741333, 2.8782999515533447, 1.7407000064849854, -1.0477999448776245, 2.2769999504089355, -0.6747999787330627, 2.640399932861328, 2.7934000492095947, 0.9958000183105469, 2.4502999782562256, -0.392300009727478, -0.3677000105381012, -0.9456999897956848, -0.3871000111103058, 1.0055999755859375, 0.15279999375343323, -0.3928999900817871, -0.6326000094413757, 0.792900025844574, 2.4941000938415527, -2.649899959564209, -0.5317999720573425, 3.94350004196167, -1.7798999547958374, -1.0146000385284424, 2.5215001106262207, -1.7620999813079834, -2.0490000247955322, 2.466599941253662, 3.094399929046631, -0.47760000824928284, 2.545799970626831, 1.6649999618530273, -2.094599962234497, 3.976599931716919, 1.6713999509811401, -1.0769000053405762, 2.8889999389648438, 3.9105000495910645, -1.0785000324249268, 2.823499917984009, 3.2400999069213867, 0.5486000180244446, 1.3791999816894531, 3.232800006866455, -0.47679999470710754 ]

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

-29.288

null

KRZ1973

kJ/mol

null

-14.614712

kJ/mol

MOPAC_2258/PM7_reference

Ethyne sulfenic acid

2,258

0

1

OSC#C

3.1.0

C#CSO

2024.03.5

C#CSO

20240905

[ "PM7" ]

Ethyne sulfenic acid H=24.4 HR=NIST

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

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

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

[ 0.1467999964952469, -0.321399986743927, 0.4050999879837036, 1.8032000064849854, -0.0868000015616417, 0.20100000500679016, 1.927899956703186, 1.5541000366210938, 0.050999999046325684, 2.0669000148773193, 2.7564001083374023, -0.05609999969601631, -0.31709998846054077, -0.36570000648498535, -0.4519999921321869, 2.1947999000549316, 3.7753000259399414, -0.1462000012397766 ]

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

102.0896

null

NIST

kJ/mol

null

99.70472

kJ/mol

MOPAC_2259/PM7_reference

F2BCHCH2

2,259

0

1

[CH2]C=[B](F)F

3.1.0

null

2024.03.5

B(=C[CH2])(F)F

20240905

[ "PM7" ]

F2BCHCH2 H=-171 HR=HLKS1979

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

[ 5, 6, 6, 1, 1, 1, 9, 9 ]

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

[ 0, 0, 0, 1.5598000288009644, 0, 0, 2.263700008392334, 0, 1.1301000118255615, 1.833799958229065, -0.00009999999747378752, 2.1242001056671143, 3.346299886703491, 0.00009999999747378752, 1.158400058746338, 2.0339999198913574, 0.00009999999747378752, -0.9807000160217285, -0.7070000171661377, 0.0027000000700354576, -1.1109000444412231, -0.7361000180244446, -0.0027000000700354576, 1.0902999639511108 ]

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

-715.464

null

HLKS1979

kJ/mol

null

-696.242704

kJ/mol

MOPAC_2260/PM7_reference

F2BO

2,260

0

2

[O]B(F)F

3.1.0

[O-]B(F)F

2024.03.5

B([O])(F)F

20240905

[ "PM7" ]

F2BO H=-200 HR=JANAF

[ 1, 2, 3, 4 ]

[ 5, 9, 8, 9 ]

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

[ 0, 0, 0, 1.3157999515533447, 0, 0, -0.6858000159263611, 0, -1.2021000385284424, -0.6543999910354614, -0.00009999999747378752, 1.1402000188827515 ]

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

-836.8

null

JANAF

kJ/mol

null

-833.423512

kJ/mol

MOPAC_2261/PM7_reference

F2BOH

2,261

0

1

OB(F)F

3.1.0

OB(F)F

2024.03.5

B(O)(F)F

20240905

[ "PM7" ]

F2BOH H=-260.7 HR=HLKS1979

[ 1, 2, 3, 4, 5 ]

[ 5, 9, 8, 9, 1 ]

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

[ 0, 0, 0, 1.3077000379562378, 0, 0, -0.6572999954223633, 0, -1.212399959564209, -0.6344000101089478, 0, 1.152400016784668, -1.614300012588501, 0, -1.2527999877929688 ]

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

-1,090.7688

null

HLKS1979

kJ/mol

null

-1,081.923824

kJ/mol

MOPAC_2262/PM7_reference

F3NO

2,262

0

1

[O][N](F)(F)F

3.1.0

[O-][N+](F)(F)F

2024.03.5

[N]([O])(F)(F)F

20240905

[ "PM7" ]

F3NO H=-39 HR=JANAF86

[ 1, 2, 3, 4, 5 ]

[ 9, 7, 9, 9, 8 ]

[ "F", "N", "F", "F", "O" ]

[ 0, 0, 0, 1.3945000171661377, 0, 0, 1.6538000106811523, 0, 1.370300054550171, 1.6527999639511108, -1.3339999914169312, -0.31529998779296875, 1.9470000267028809, 0.8367999792098999, -0.6632000207901001 ]

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

-163.176

null

JANAF86

kJ/mol

null

-125.089048

kJ/mol

MOPAC_2263/PM7_reference

FBO

2,263

0

1

[O][B]F

3.1.0

[O-][BH2-]F

2024.03.5

[B]([O])F

20240905

[ "PM7" ]

FBO H=-145 HR=HLKS1979

[ 1, 2, 3 ]

[ 5, 9, 8 ]

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

[ 0, 0, 0, 1.2822999954223633, 0, 0, -1.1785999536514282, 0, 0 ]

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

-606.68

null

HLKS1979

kJ/mol

null

-625.616784

kJ/mol

MOPAC_2264/PM7_reference

FClO2(-)

2,264

-1

2

[O]Cl.[O].[F-]

3.1.0

[F-].[O-2].[O-]Cl

2024.03.5

[O].[O]Cl.[F]

20240905

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

FClO2(-) H=-60.9 HR=WHSMC03

[ 1, 2, 3, 4 ]

[ 9, 17, 8, 8 ]

[ "F", "Cl", "O", "O" ]

[ 0, 0, 0, 2.011699914932251, 0, 0, 2.890199899673462, 0, 1.200700044631958, 2.8896000385284424, -0.009999999776482582, -1.2009999752044678 ]

[ 2, 4, 1 ]

-254.8056

null

WHSMC03

kJ/mol

null

-294.394608

kJ/mol

MOPAC_2265/PM7_reference

Fe(II)(Acac)3 anion

2,265

-1

5

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

3.1.0

CC1=C[C-](C)O[Fe]23(O1)(OC(C)=C[C-](C)O2)OC(C)=C[C-](C)O3

2024.03.5

CC1=C[C](C)O[Fe]23(O1)(OC(=C[C](C)O2)C)OC(=C[C](C)O3)C

20240905

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

Fe(II)(Acac)3 anion H=-340.2 HR=NIST

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

[ 26, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9758000373840332, 0, 0, -0.25459998846054077, 0, -1.9591000080108643, -1.909500002861023, 0.08330000191926956, -0.029400000348687172, 0.08389999717473984, 1.839400053024292, -0.14980000257492065, 0.2750000059604645, -0.0860000029206276, 1.8898999691009521, 0.1460999995470047, -1.8380999565124512, -0.11219999939203262, 2.6161999702453613, -0.007499999832361937, -1.0870000123977661, 4.110400199890137, -0.008700000122189522, -0.8863999843597412, 2.094399929046631, -0.010599999688565731, -2.3838999271392822, 0.7408999800682068, -0.006399999838322401, -2.7339999675750732, 0.34929999709129333, -0.014000000432133675, -4.189899921417236, -2.464400053024292, 0.9254999756813049, 0.8183000087738037, -3.839600086212158, 0.513700008392334, 1.2335000038146973, -1.8494999408721924, 2.096400022506714, 1.2336000204086304, -0.5952000021934509, 2.509000062942505, 0.7875999808311462, 0.12620000541210175, 3.7202000617980957, 1.2621999979019165, -0.4846999943256378, -0.9383999705314636, 2.5467000007629395, -0.718999981880188, -0.5353000164031982, 3.966599941253662, -0.9661999940872192, -2.111599922180176, 1.9872000217437744, -0.6861000061035156, -2.5178000926971436, 0.6837000250816345, -1.236799955368042, -3.7351999282836914, 0.03009999915957451, 4.357500076293945, 0.022199999541044235, 0.18709999322891235, 4.571899890899658, 0.8615999817848206, -1.3640999794006348, 4.557499885559082, -0.9164999723434448, -1.3061000108718872, 2.809299945831299, -0.01730000041425228, -3.197999954223633, -0.7476000189781189, -0.00419999985024333, -4.29640007019043, 0.7279000282287598, -0.9104999899864197, -4.69189977645874, 0.7437999844551086, 0.868399977684021, -4.704800128936768, -4.1350998878479, -0.4009999930858612, 0.6963000297546387, -4.576099872589111, 1.2913999557495117, 1.0125999450683594, -3.869999885559082, 0.2912999987602234, 2.3064000606536865, -2.364000082015991, 2.7263998985290527, 1.9491000175476074, 1.0228999853134155, 3.8935000896453857, 0.6474999785423279, 0.46160000562667847, 3.58489990234375, 2.299499988555908, -0.5029000043869019, 4.613699913024902, 1.2100000381469727, -0.1526000052690506, 0.38100001215934753, 4.1946001052856445, -0.4004000127315521, -1.3152999877929688, 4.663700103759766, -1.7798999547958374, -0.3190000057220459, 4.137599945068359, -1.601199984550476, -2.750200033187866, 2.5894999504089355, -0.7555000185966492, -3.8917999267578125, -0.9476000070571899, -2.314300060272217, -3.620800018310547, -0.14959999918937683, -1.0749000310897827, -4.630099773406982, 0.6381999850273132 ]

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

-1,423.3968

null

NIST

kJ/mol

null

-1,479.123496

kJ/mol

MOPAC_2266/PM7_reference

Fe(C5H5)2 D5d

2,266

0

1

C1=CC(C=C1)[Fe]1C2C=CC1[CH]2

3.1.0

C1=CC([Fe]2C3C=CC2[CH-]3)C=C1

2024.03.5

C1=CC(C=C1)[Fe]2C3C=CC2[CH]3

20240905

[ "PM7" ]

Fe(C5H5)2 D5d HR=PS1982 H=57.8 HWT=3

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

[ 26, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.169600009918213, 0, 0, 1.6892999410629272, 0, 1.3630000352859497, 0.9090999960899353, -1.2000999450683594, 1.5621000528335571, 0.909500002861023, -1.9434000253677368, 0.3224000036716461, 1.6881999969482422, -1.2015999555587769, -0.6431000232696533, 2.866300106048584, 0.7020000219345093, -0.42089998722076416, 1.9677000045776367, 0.703000009059906, 2.1270999908447266, 0.5109999775886536, -1.5428999662399292, 2.499799966812134, 0.5109999775886536, -2.93179988861084, 0.18230000138282776, 1.9667999744415283, -1.5448999404907227, -1.6227999925613403, -0.7749999761581421, 1.7235000133514404, -1.0647000074386597, -1.2717000246047974, 0.5145000219345093, -1.68149995803833, -2.045099973678589, -0.20489999651908875, -0.6951000094413757, -2.0280001163482666, 0.5602999925613403, 0.5309000015258789, -1.2431999444961548, 1.7523000240325928, 0.30250000953674316, -0.2597000002861023, 2.520400047302246, -1.5693999528884888, -1.1877000331878662, 0.2599000036716461, -2.722399950027466, -2.6350998878479004, -1.0844999551773071, -0.8784999847412109, -2.6029999256134033, 0.34610000252723694, 1.4134999513626099, -1.13510000705719, 2.5745999813079834, 0.9861999750137329 ]

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

241.8352

null

PS1982

kJ/mol

null

210.5598

kJ/mol

MOPAC_2267/PM7_reference

Fe(CO)2(NO)2

2,267

0

1

[O][C][Fe]([N][O])([N][O])[C][O]

3.1.0

[O-][C-2][Fe]([C-2][O-])([N-][O-])[N-][O-]

2024.03.5

[C]([O])[Fe]([C][O])([N][O])[N][O]

20240905

[ "PULAY", "PM7" ]

Fe(CO)2(NO)2 H=-75.0 HR=PW91D

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

[ 6, 26, 6, 7, 7, 8, 8, 8, 8 ]

[ "C", "Fe", "C", "N", "N", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.7980999946594238, 0, 0, 1.7783000469207764, 0, 1.7980999946594238, 2.89490008354187, 1.232699990272522, 0.027899999171495438, 1.7848999500274658, -1.2252999544143677, -1.1050000190734863, 1.738800048828125, 0.027799999341368675, 2.9456000328063965, -1.1478999853134155, -0.025299999862909317, 0.02710000053048134, 1.6943000555038452, -2.101599931716919, -1.8991999626159668, 3.6723999977111816, 2.12280011177063, 0.1298999935388565 ]

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

-313.8

null

PW91D

kJ/mol

null

-308.034448

kJ/mol

MOPAC_2268/PM7_reference

Fe(CO)3(C3H6)I

2,268

0

3

[O][C][Fe](CC=C)([C][O])[C][O].[I]

3.1.0

C=CC[Fe]([C-2][O-])([C-2][O-])[C-2][O-].I

2024.03.5

C=CC[Fe]([C][O])([C][O])[C][O].[I]

20240905

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

Fe(CO)3(C3H6)I HR=PS1982 H=-82.1

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

[ 26, 6, 53, 6, 6, 6, 8, 8, 8, 6, 6, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.021699905395508, 0, 0, -2.595400094985962, 0, 0.0020000000949949026, 0.054999999701976776, 1.538699984550476, 1.014799952507019, 0.3102000057697296, 1.1045000553131104, -1.7431999444961548, 0.04859999939799309, -1.5729000568389893, -0.9549999833106995, 0.12129999697208405, 2.49780011177063, 1.6345000267028809, 0.5946999788284302, 1.6900999546051025, -2.671799898147583, 0.1111999973654747, -2.5460000038146973, -1.5535000562667847, 2.020400047302246, -0.9491999745368958, 1.1272000074386597, 1.8407000303268433, -0.583299994468689, 2.410900115966797, 2.497999906539917, 0.9613000154495239, 0.20839999616146088, 2.510999917984009, -0.3693999946117401, -0.9035999774932861, 2.2060000896453857, -1.9986000061035156, 0.8740000128746033, 1.7408000230789185, 0.4352000057697296, 2.7474000453948975, 1.8220000267028809, -1.2905000448226929, 3.225399971008301 ]

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

-343.5064

null

PS1982

kJ/mol

null

-519.397576

kJ/mol

MOPAC_2269/PM7_reference

Fe(CO)3(C4H6)

2,269

0

1

[O][C][Fe]1([C][O])([C][O])CC=CC1

3.1.0

[O-][C-2][Fe]1([C-2][O-])([C-2][O-])CC=CC1

2024.03.5

C1C=CC[Fe]1([C][O])([C][O])[C][O]

20240905

[ "PULAY", "PM7" ]

Fe(CO)3(C4H6) HR=PS1982 DR=MCC1974 D=2.1 H=-85.8

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

[ 26, 6, 6, 6, 6, 8, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.021899938583374, 0, 0, -0.031700000166893005, 0, -1.7724000215530396, -0.41609999537467957, -1.7263000011444092, 0.010499999858438969, -1.7172000408172607, 0.4221999943256378, 0.13449999690055847, -0.06210000067949295, -0.020400000736117363, -2.925299882888794, -0.6990000009536743, -2.843400001525879, -0.0007999999797903001, -2.839900016784668, 0.6743000149726868, 0.21410000324249268, 1.712399959564209, 1.4205000400543213, 0.26030001044273376, 0.8040000200271606, 1.6536999940872192, 1.2767000198364258, 0.2858999967575073, 0.44600000977516174, 1.9507999420166016, 2.569700002670288, -0.23739999532699585, -0.9063000082969666, 2.4855000972747803, -0.5741000175476074, 0.8048999905586243, 2.1470000743865967, 2.202199935913086, -0.35249999165534973, 0.44760000705718994, 2.6391000747680664, 1.5536999702453613, 1.0051000118255615, -0.18700000643730164, 2.4748001098632812, -0.5644000172615051, 0.5634999871253967, 2.6145999431610107 ]

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

-358.9872

null

PS1982

kJ/mol

null

2.1

MCC1974

D

-593.220072

kJ/mol

MOPAC_2270/PM7_reference

Fe(CO)4(Acetonitrile)

2,270

0

1

C[C][N][Fe]([C][O])([C][O])([C][O])[C][O]

3.1.0

C[C-2][N-][Fe]([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

C[C][N][Fe]([C][O])([C][O])([C][O])[C][O]

20240905

[ "PULAY", "PM7" ]

Fe(CO)4(Acetonitrile) DR=MCC1974 D=5.0

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

[ 26, 6, 7, 6, 6, 6, 8, 6, 6, 8, 8, 8, 1, 1, 1 ]

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

[ 0, 0, 0, 0, 0, -1.7553999423980713, 0.05660000070929527, 0, 1.8854999542236328, 1.7237000465393066, -0.06210000067949295, 0.006200000178068876, -0.9199000000953674, 1.4732999801635742, 0.050200000405311584, -0.9865999817848206, -1.4322999715805054, 0.049400001764297485, -0.00039999998989515007, -0.0008999999845400453, -2.9103000164031982, 0.10649999976158142, -0.0007999999797903001, 3.043800115585327, 0.1736000031232834, -0.002300000051036477, 4.469699859619141, 2.88919997215271, -0.10779999941587448, 0.022199999541044235, -1.5578999519348145, 2.444000005722046, 0.08919999748468399, -1.6629999876022339, -2.3757998943328857, 0.08730000257492065, 1.221500039100647, 0.02759999968111515, 4.839399814605713, -0.3447999954223633, 0.8720999956130981, 4.917900085449219, -0.2924000024795532, -0.9083999991416931, 4.912799835205078 ]

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

null

5

MCC1974

D

-659.013472

kJ/mol

MOPAC_2271/PM7_reference

Fe(CO)4(C2H4)

2,271

0

1

[CH2]C[Fe]([C][O])([C][O])([C][O])[C][O]

3.1.0

[CH2-]C[Fe]([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[CH2]C[Fe]([C][O])([C][O])([C][O])[C][O]

20240905

[ "PULAY", "SHIFT=80", "PM7" ]

Fe(CO)4(C2H4) HR=PS1982 DR=MCC1974 D=1.5 H=-129.2

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

[ 26, 6, 6, 6, 6, 6, 8, 8, 8, 8, 6, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9845999479293823, 0, 0, -1.6136000156402588, 0.7135000228881836, -0.005900000222027302, 0.09669999778270721, 0.024800000712275505, -1.8207000494003296, -0.6470000147819519, -1.6406999826431274, 0.011099999770522118, 0.09679999947547913, 0.05469999834895134, 1.8200000524520874, -2.688999891281128, 1.1345000267028809, -0.00930000003427267, 0.15189999341964722, 0.03790000081062317, -2.9642999172210693, -1.113800048828125, -2.6967999935150146, 0.017999999225139618, 0.15150000154972076, 0.08640000224113464, 2.9632999897003174, 1.4144999980926514, 1.3932000398635864, -0.011599999852478504, 2.5462000370025635, -0.3327000141143799, -0.8650000095367432, 2.546299934387207, -0.31949999928474426, 0.8700000047683716, 1.5865999460220337, 2.0262999534606934, 0.8508999943733215, 1.5866999626159668, 2.0116000175476074, -0.8845999836921692 ]

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

-540.5728

null

PS1982

kJ/mol

null

1.5

MCC1974

D

-814.398864

kJ/mol

MOPAC_2272/PM7_reference

Fe(CO)4(PEt3)

2,272

0

1

CC[P]([Fe]([C][O])([C][O])([C][O])[C][O])(CC)CC

3.1.0

CC[P+](CC)(CC)[Fe]([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

CC[P](CC)(CC)[Fe]([C][O])([C][O])([C][O])[C][O]

20240905

[ "PULAY", "PM7" ]

Fe(CO)4(PEt3) D=5.2 DR=MCC1974

[ 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 ]

[ 26, 15, 6, 6, 6, 6, 8, 8, 8, 8, 6, 6, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Fe", "P", "C", "C", "C", "C", "O", "O", "O", "O", "C", "C", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.05679988861084, 0, 0, -0.29649999737739563, 0, -1.7177000045776367, -0.39480000734329224, -0.00009999999747378752, 1.6991000175476074, -0.3093999922275543, 1.7156000137329102, 0.004000000189989805, -0.4122999906539917, -1.690999984741211, 0.0007999999797903001, -0.47780001163482666, -0.00019999999494757503, -2.865600109100342, -0.6521000266075134, -0.000699999975040555, 2.832200050354004, -0.4925000071525574, 2.863100051879883, 0.009700000286102295, -0.6891000270843506, -2.8203999996185303, 0.0052999998442828655, 2.893899917602539, 1.4493000507354736, -0.9108999967575073, 2.9504001140594482, -1.4732999801635742, -0.8019000291824341, 2.944700002670288, 0.0843999981880188, 1.6775000095367432, 4.006700038909912, 1.3825000524520874, -0.7870000004768372, 2.6026999950408936, 2.407599925994873, -0.39309999346733093, 2.584199905395508, 1.6007000207901, -2.4100000858306885, 4.054500102996826, -1.2695000171661377, -0.829200029373169, 2.6421000957489014, -1.5306999683380127, -1.8845000267028809, 2.7386999130249023, -2.8589000701904297, -0.1680999994277954, 4.055300235748291, 0.07980000227689743, 1.5154999494552612, 2.7304000854492188, -0.8672999739646912, 2.2421000003814697, 2.5964999198913574, 1.2730000019073486, 2.5910000801086426, 3.1145999431610107, 2.482100009918213, -2.803299903869629, 1.5191999673843384, 1.7688000202178955, -2.6328999996185303, 2.9158999919891357, 0.7490000128746033, -3.0192999839782715, 3.3173000812530518, -3.6078999042510986, -0.73089998960495, 1.6948000192642212, -3.2088000774383545, -0.19529999792575836, 3.0815999507904053, -2.927799940109253, 0.8726000189781189, 3.218600034713745, 1.2268999814987183, 3.4986000061035156, 1.5536999702453613, 1.2669999599456787, 2.9458000659942627, 2.788800001144409, 2.2560999393463135, 2.1410000324249268 ]

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

null

5.2

MCC1974

D

-1,066.04136

kJ/mol

MOPAC_2273/PM7_reference

Fe(CO)4H2

2,273

0

1

[O][C][FeH2]([C][O])([C][O])[C][O]

3.1.0

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

2024.03.5

[C]([O])[FeH2]([C][O])([C][O])[C][O]

20240905

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

Fe(CO)4H2 HR=JANAF86 H=-131.0

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

[ 26, 6, 6, 6, 6, 8, 8, 8, 8, 1, 1 ]

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

[ 0, 0, 0, 1.7763999700546265, 0, 0, 0, 0, -1.7763999700546265, -1.7763999700546265, 0, 0, 0, 0, 1.7763999700546265, 2.928499937057495, 0, 0, 0, 0, -2.928499937057495, -2.928499937057495, 0, 0, 0, 0, 2.928499937057495, 0, -1.5657000541687012, 0, 0, 1.5657000541687012, 0 ]

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

-548.104

null

JANAF86

kJ/mol

null

-766.073664

kJ/mol

MOPAC_2274/PM7_reference

Fe(CO)4I2

2,274

0

1

[O][C][Fe]([C][O])([C][O])([C][O])(I)I

3.1.0

[O-][C-2][Fe](I)(I)([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Fe]([C][O])([C][O])([C][O])(I)I

20240905

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

Fe(CO)4I2 HR=PS1982 H=-152.0

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

[ 26, 6, 6, 6, 6, 8, 8, 8, 8, 53, 53 ]

[ "Fe", "C", "C", "C", "C", "O", "O", "O", "O", "I", "I" ]

[ 0, 0, 0, 1.8490999937057495, 0, 0, 0, 0, -1.8490999937057495, -1.8490999937057495, 0, 0, 0, 0, 1.8490999937057495, 2.9895999431610107, 0, 0, 0, 0, -2.9895999431610107, -2.9895999431610107, 0, 0, 0, 0, 2.9895999431610107, 0, -2.66129994392395, 0, 0, 2.66129994392395, 0 ]

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

-635.968

null

PS1982

kJ/mol

null

-982.595664

kJ/mol

MOPAC_2275/PM7_reference

Fe(II)(en)3

2,275

2

1

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

3.1.0

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

2024.03.5

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

20240905

[ "MECI", "SYMMETRY", "CHARGE=2", "PM7" ]

Fe(II)(en)3 H=283.9 HR=PW91D

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

[ 26, 7, 7, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1041998863220215, 0, 0, 0.2378000020980835, 0, -2.0906999111175537, -0.1671999990940094, -2.0941998958587646, -0.11959999799728394, -2.1022000312805176, -0.06780000030994415, -0.061500001698732376, -0.16590000689029694, 0.06560000032186508, 2.09660005569458, 0.09910000115633011, 2.094099998474121, 0.18119999766349792, 1.6713000535964966, -0.3492000102996826, -2.4072000980377197, 2.580699920654297, 0.34880000352859497, -1.388700008392334, -2.5408999919891357, -1.4883999824523926, 0.19629999995231628, -1.5786999464035034, -2.4368999004364014, -0.5285999774932861, 0.35249999165534973, 2.4356000423431396, 1.628999948501587, -0.47130000591278076, 1.4854999780654907, 2.506200075149536, 1.7972999811172485, -1.455299973487854, -2.369800090789795, 2.557800054550171, 1.454800009727478, -1.5184999704360962, -2.5439000129699707, -1.6790000200271606, 1.2937999963760376, -1.674299955368042, -2.3429999351501465, -1.6344000101089478, 1.441499948501587, 2.342400074005127, 1.8437999486923218, -1.5628000497817993, 1.6749999523162842, 2.390899896621704, -0.24250000715255737, 1.6598999500274658, 3.587399959564209, 1.9490000009536743, -0.044199999421834946, -3.447200059890747, 0.08569999784231186, 3.4986000061035156, 1.853600025177002, 3.6452999114990234, 0.04360000044107437, -1.5469000339508057, -3.5908000469207764, -1.6634999513626099, -0.14800000190734863, -1.829699993133545, -3.5002999305725098, -0.28850001096725464, 2.5206000804901123, 0.6538000106811523, 0.6739000082015991, -0.38499999046325684, -0.6535000205039978, -2.5806000232696533, -2.5589001178741455, 0.554099977016449, 0.6165000200271606, 0.490200012922287, -2.5272998809814453, -0.7792999744415283, -0.8884999752044678, -0.5576000213623047, 2.476799964904785, 0.8259999752044678, 2.52839994430542, -0.400299996137619, 2.4656999111175537, -0.9265000224113464, 0.25690001249313354, -0.784600019454956, 2.524899959564209, -0.11640000343322754, 0.023800000548362732, 0.9265999794006348, -2.4788999557495117, 0.03310000151395798, -2.525399923324585, 0.7908999919891357, -2.446700096130371, 0.22949999570846558, -0.9824000000953674, 0.7127000093460083, -0.23100000619888306, 2.538300037384033 ]

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

1,187.8376

null

PW91D

kJ/mol

null

969.734048

kJ/mol

MOPAC_2276/PM7_reference

Fe(II)(NH3)6

2,276

2

1

[NH3][Fe+2]([NH3])([NH3])([NH3])([NH3])[NH3]

3.1.0

[NH3+][Fe]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]

2024.03.5

[NH3][Fe]([NH3])([NH3])([NH3])([NH3])[NH3]

20240905

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

Fe(II)(NH3)6 H=266.4 HR=PW91D

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

[ 26, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1233999729156494, 0, 0, -0.028699999675154686, 0, -2.1215999126434326, -2.121299982070923, 0.0003000000142492354, -0.008700000122189522, 0.03689999878406525, 0.002199999988079071, 2.1229000091552734, -0.03290000185370445, -2.1221001148223877, -0.030899999663233757, -0.49869999289512634, -2.511699914932251, 0.7889000177383423, 0.8964999914169312, -2.5408999919891357, -0.04919999837875366, 0.7297000288963318, 0.6439999938011169, 2.5085999965667725, 0.25780001282691956, -0.9139999747276306, 2.5127999782562256, -2.51419997215271, -0.6244999766349792, -0.7123000025749207, -2.5197999477386475, -0.2985000014305115, 0.8810999989509583, -0.7325000166893005, -0.6234999895095825, -2.515899896621704, 0.8622999787330627, -0.29679998755455017, -2.52020001411438, 2.511699914932251, 0.6121000051498413, -0.7182999849319458, 2.5216000080108643, -0.9222000241279602, -0.1754000037908554, 0.01850000023841858, 2.1219000816345215, 0.049400001764297485, -0.6940000057220459, 2.5027999877929688, 0.6725000143051147, -0.14740000665187836, 2.5495998859405518, -0.8608999848365784, 2.525899887084961, 0.3125999867916107, 0.8831999897956848, -0.22040000557899475, 0.9200999736785889, -2.516700029373169, -2.5164999961853027, 0.9204999804496765, -0.20080000162124634, -0.8543999791145325, 0.27639999985694885, 2.535099983215332, -0.5254999995231628, -2.502700090408325, -0.8384000062942505, 0.9072999954223633, 2.5000998973846436, 0.3765000104904175 ]

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

1,114.6176

null

PW91D

kJ/mol

null

957.13184

kJ/mol

MOPAC_2277/PM7_reference

Fe(III)(Water)6 2Tg

2,277

3

2

O.O.O.O.O.O.[Fe+3]

3.1.0

O.O.O.O.O.O.[Fe]

2024.03.5

O.O.O.O.O.O.[Fe]

20240905

[ "SHIFT=20", "MECI", "ALLVECS", "CHARGE=3", "OPEN(5,6)", "SYM", "PM7" ]

Fe(III)(Water)6 2Tg H=0 HR=METALS ROOT=1,2,TG

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

[ 26, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.009399890899658, 0, 0, 0, 0, -2.009399890899658, 0, -2.009399890899658, 0, 0, 0, 2.009399890899658, 0, 2.009399890899658, 0, -2.009399890899658, 0, 0, 2.6089000701904297, 0, -0.7998999953269958, 2.6089000701904297, 0, 0.7998999953269958, -2.6089000701904297, 0, -0.7998999953269958, -2.6089000701904297, 0, 0.7998999953269958, 0.7998999953269958, -2.6089000701904297, 0, -0.7998999953269958, -2.6089000701904297, 0, -0.7998999953269958, 2.6089000701904297, 0, 0.7998999953269958, 2.6089000701904297, 0, 0, -0.7998999953269958, -2.6089000701904297, 0, 0.7998999953269958, -2.6089000701904297, 0, 0.7998999953269958, 2.6089000701904297, 0, -0.7998999953269958, 2.6089000701904297 ]

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

0

null

METALS

kJ/mol

null

1,873.264664

kJ/mol

MOPAC_2278/PM7_reference

Fe(OH)2

2,278

0

5

O[Fe]O

3.1.0

O[Fe]O

2024.03.5

O[Fe]O

20240905

[ "QUINTET", "UHF", "SYMMETRY", "PM7" ]

Fe(OH)2 HR=JANAF86 H=-79.0

[ 1, 2, 3, 4, 5 ]

[ 26, 8, 1, 8, 1 ]

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

[ 0, 0, 0, 1.7625999450683594, 0, 0, 2.656899929046631, 0.0015999999595806003, 0, -1.7625999450683594, 0, 0, -2.656899929046631, -0.0015999999595806003, 0 ]

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

-330.536

null

JANAF86

kJ/mol

null

-336.443808

kJ/mol

MOPAC_2279/PM7_reference

Fe-CH3

2,279

0

6

C[Fe]

3.1.0

C[Fe]

2024.03.5

C[Fe]

20240905

[ "UHF", "PULAY", "SEXTET", "SYMMETRY", "PM7" ]

Fe-CH3 DR=BLPB1989 D=0.9

[ 1, 2, 3, 4, 5 ]

[ 26, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9931999444961548, 0, 0, 2.3429999351501465, 0, 1.0227999687194824, 2.3429999351501465, -0.885699987411499, -0.5113999843597412, 2.3429999351501465, 0.885699987411499, -0.5113999843597412 ]

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

null

0.9

BLPB1989

D

277.88036

kJ/mol

MOPAC_2280/PM7_reference

Fe2(CO)9

2,280

0

1

[O][C][Fe]12([C][O])([C][O])C(=O)[Fe](C1=O)(C2=O)([C][O])([C][O])[C][O]

3.1.0

O=C1[Fe]2([C-2][O-])([C-2][O-])([C-2][O-])C(=O)[Fe]1([C-2][O-])([C-2][O-])([C-2][O-])C2=O

2024.03.5

[C]([O])[Fe]12([C][O])([C][O])C(=O)[Fe]([C][O])([C][O])([C][O])(C1=O)C2=O

20240905

[ "KING", "PM7" ]

Fe2(CO)9 HR=PS1982 H=-319.6 HWT=0.5

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

[ 26, 26, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 8, 8, 6, 6, 6, 8, 8, 8 ]

[ "Fe", "Fe", "C", "C", "C", "C", "O", "O", "O", "C", "C", "O", "O", "O", "C", "C", "C", "O", "O", "O" ]

[ 0, 0, 0, 2.767400026321411, 0, 0, 1.3840999603271484, 0, 1.4663000106811523, -0.9513999819755554, -1.3118000030517578, 0.7577000260353088, 1.3839000463485718, -1.2698999643325806, -0.7324000000953674, 1.3832000494003296, 1.2691999673843384, -0.7324000000953674, 1.3813999891281128, -0.0006000000284984708, 2.6435999870300293, 1.3813999891281128, -2.2885000705718994, -1.3228000402450562, 1.382200002670288, 2.289400100708008, -1.320099949836731, -0.9508000016212463, 1.3135000467300415, 0.756600022315979, -0.9491000175476074, -0.0005000000237487257, -1.517199993133545, -1.5821000337600708, -2.142899990081787, 1.2383999824523926, -1.5800000429153442, 2.146699905395508, 1.23580002784729, -1.5776000022888184, -0.00139999995008111, -2.4788999557495117, 3.719099998474121, -1.3121000528335571, 0.7578999996185303, 3.71589994430542, -0.00019999999494757503, -1.5176000595092773, 3.7172000408172607, 1.3141000270843506, 0.7565000057220459, 4.3491997718811035, -2.1442999839782715, 1.2379000186920166, 4.342700004577637, 0.00019999999494757503, -2.480299949645996, 4.344799995422363, 2.1477999687194824, 1.2371000051498413 ]

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

-1,337.2064

null

PS1982

kJ/mol

null

-1,733.644584

kJ/mol

MOPAC_2281/PM7_reference

Fe2

2,281

0

1

[Fe][Fe]

3.1.0

[Fe][Fe]

2024.03.5

[Fe][Fe]

20240905

[ "UHF", "PM7" ]

Fe2 HR=LBLHLM88 H=180.0

[ 1, 2 ]

[ 26, 26 ]

[ "Fe", "Fe" ]

[ 0, 0, 0, 2.9388999938964844, 0, 0 ]

[ 1, 2, 1 ]

753.12

null

LBLHLM88

kJ/mol

null

684.238808

kJ/mol

MOPAC_2282/PM7_reference

FeCl2

2,282

0

5

Cl[Fe]Cl

3.1.0

Cl[Fe]Cl

2024.03.5

Cl[Fe]Cl

20240905

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

FeCl2 H=-34 HR=LBLHLM88

[ 1, 2, 3 ]

[ 26, 17, 17 ]

[ "Fe", "Cl", "Cl" ]

[ 0, 0, 0, 2.0725998878479004, 0, 0, -2.0725998878479004, 0, -0.011099999770522118 ]

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

-142.256

null

LBLHLM88

kJ/mol

null

-48.05324

kJ/mol

MOPAC_2283/PM7_reference

FeCl3

2,283

0

4

Cl[Fe](Cl)Cl

3.1.0

Cl[Fe](Cl)Cl

2024.03.5

Cl[Fe](Cl)Cl

20240905

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

FeCl3 HR=WEPS1982 H=-60.7

[ 1, 2, 3, 4 ]

[ 26, 17, 17, 17 ]

[ "Fe", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.097399950027466, 0, 0, 0.10589999705553055, 0, -2.0927999019622803, -1.4773999452590942, 0.00139999995008111, 1.4056999683380127 ]

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

-253.9688

null

WEPS1982

kJ/mol

null

-66.638568

kJ/mol

MOPAC_2284/PM7_reference

FeF

2,284

0

4

F[Fe]

3.1.0

F[Fe]

2024.03.5

F[Fe]

20240905

[ "QUARTET", "SHIFT=5", "UHF", "PM7" ]

FeF H=11.4 HR=JANAF86

[ 1, 2 ]

[ 26, 9 ]

[ "Fe", "F" ]

[ 0, 0, 0, 1.6728999614715576, 0, 0 ]

[ 1, 2, 1 ]

47.6976

null

JANAF86

kJ/mol

null

55.87732

kJ/mol

MOPAC_2285/PM7_reference

FeF2

2,285

0

5

F[Fe]F

3.1.0

F[Fe]F

2024.03.5

F[Fe]F

20240905

[ "QUINTET", "UHF", "PM7" ]

FeF2 HR=LBLHLM88 H=-84.0

[ 1, 2, 3 ]

[ 26, 9, 9 ]

[ "Fe", "F", "F" ]

[ 0, 0, 0, 1.6586999893188477, 0, 0, -1.6586999893188477, 0, 0 ]

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

-351.456

null

LBLHLM88

kJ/mol

null

-448.282128

kJ/mol

MOPAC_2286/PM7_reference

FeF3

2,286

0

4

F[Fe](F)F

3.1.0

F[Fe](F)F

2024.03.5

F[Fe](F)F

20240905

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

FeF3 HR=LBLHLM88 H=-188.0

[ 1, 2, 3, 4 ]

[ 26, 9, 9, 9 ]

[ "Fe", "F", "F", "F" ]

[ 0, 0, 0, 1.6922999620437622, 0, 0, -1.3082000017166138, 0, -0.9645000100135803, 0.5037999749183655, 0.004800000227987766, 1.6160000562667847 ]

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

-786.592

null

LBLHLM88

kJ/mol

null

-612.211248

kJ/mol

MOPAC_2287/PM7_reference

FeO(+)

2,287

1

6

O=[Fe+]

3.1.0

O=[Fe]

2024.03.5

O=[Fe]

20240905

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

FeO(+) HR=LBLHLM88 H=265.0

[ 1, 2 ]

[ 26, 8 ]

[ "Fe", "O" ]

[ 0, 0, 0, 1.7405999898910522, 0, 0 ]

[ 1, 2, 2 ]

1,108.76

null

LBLHLM88

kJ/mol

null

1,086.467648

kJ/mol

MOPAC_2288/PM7_reference

FeO

2,288

0

5

O=[Fe]

3.1.0

O=[Fe]

2024.03.5

O=[Fe]

20240905

[ "UHF", "SHIFT=5", "QUINTET", "PM7" ]

FeO HR=LBLHLM88 H=60.0

[ 1, 2 ]

[ 26, 8 ]

[ "Fe", "O" ]

[ 0, 0, 0, 1.6828999519348145, 0, 0 ]

[ 1, 2, 2 ]

251.04

null

LBLHLM88

kJ/mol

null

169.790904

kJ/mol

MOPAC_2289/PM7_reference

FeO2 3B1

2,289

0

3

[O][Fe][O]

3.1.0

[O-][Fe][O-]

2024.03.5

[O][Fe][O]

20240905

[ "TRIPLET", "C.I.=(5,4)", "MECI", "PM7" ]

FeO2 3B1 DR=GKRJ99 D=2.0

[ 1, 2, 3 ]

[ 26, 8, 8 ]

[ "Fe", "O", "O" ]

[ 0, 0, 0, 1.5789999961853027, 0, 0, -1.5786000490188599, 0, -0.0010000000474974513 ]

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

null

2

GKRJ99

D

-180.125384

kJ/mol

MOPAC_2290/PM7_reference

FeO2 5B2

2,290

0

5

[O][Fe]=O

3.1.0

O=[Fe][O-]

2024.03.5

O=[Fe][O]

20240905

[ "PULAY", "SHIFT=20", "QUINTET", "OPEN(6,6)", "PM7" ]

FeO2 5B2 DR=GKRJ99 D=3.4

[ 1, 2, 3 ]

[ 26, 8, 8 ]

[ "Fe", "O", "O" ]

[ 0, 0, 0, 1.6341999769210815, 0, 0, -1.313099980354309, 0, -0.9728999733924866 ]

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

null

3.4

GKRJ99

D

5.368072

kJ/mol

MOPAC_2291/PM7_reference

FeOH

2,291

0

2

O[Fe]

3.1.0

O[Fe]

2024.03.5

O[Fe]

20240905

[ "PM7" ]

FeOH HR=LBLHLM88 H=32.0

[ 1, 2, 3 ]

[ 26, 8, 1 ]

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

[ 0, 0, 0, 1.8071000576019287, 0, 0, 2.7093000411987305, 0, 0.001500000013038516 ]

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

133.888

null

LBLHLM88

kJ/mol

null

174.230128

kJ/mol

MOPAC_2292/PM7_reference

Ferrous tris(ortho phenantholine)

2,292

2

1

C1=CN2c3c(=C1)ccc1=CC=CN([Fe]452(N2C=CC=c6c2c2N4C=CC=c2cc6)N2C=CC=c4c2c2N5[CH+2]=CC=c2cc4)c31

3.1.0

C1=CN2c3c4c(ccc3=C1)=CC=CN4[Fe]213(N2C=CC=c4ccc5c(c42)N1C=CC=5)N1C=CC=c2ccc4c(c21)N3C=CC=4

2024.03.5

C1=CN2C3=C4C(=CC=CN4[Fe]256(N7C=CC=C8C=CC9=CC=CN5C9=C87)N2C=CC=C4C=CC5=CC=CN6C5=C42)C=CC3=C1

20240905

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

Ferrous tris(ortho phenantholine) H=451.2 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 ]

[ 6, 7, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 1, 6, 1, 1, 1, 1, 1, 6, 6, 7, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 1, 6, 1, 1, 1, 1, 1, 6, 6, 7, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 1, 6, 1, 1, 1, 1, 1, 6, 26, 1, 1, 1, 1, 1, 1 ]

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

[ 0.00139999995008111, -0.10180000215768814, 0.03830000013113022, 1.341599941253662, -0.04010000079870224, -0.014800000004470348, 1.92739999294281, 1.2059999704360962, 0.12250000238418579, 1.2055000066757202, 2.394399881362915, 0.30410000681877136, -0.2037999927997589, 2.292099952697754, 0.364300012588501, -0.7925000190734863, 1.051900029182434, 0.23010000586509705, 3.365799903869629, 1.2303999662399292, 0.06030000001192093, 3.9798998832702637, -0.0003000000142492354, -0.09149999916553497, 5.320499897003174, -0.016300000250339508, -0.16419999301433563, 6.0868000984191895, 1.1694999933242798, -0.09179999679327011, 5.470200061798096, 2.3933000564575195, 0.06629999727010727, 4.059500217437744, 2.44569993019104, 0.15309999883174896, -0.4645000100135803, -1.0915000438690186, -0.07450000196695328, 1.9387999773025513, 3.6259000301361084, 0.40939998626708984, -0.8091999888420105, 3.1933000087738037, 0.5149999856948853, -1.8827999830245972, 0.9394999742507935, 0.26919999718666077, 5.808499813079834, -0.9945999979972839, -0.2824000120162964, 7.178599834442139, 1.0964000225067139, -0.16369999945163727, 6.054699897766113, 3.319000005722046, 0.12540000677108765, 3.297800064086914, 3.65120005607605, 0.3314000070095062, 4.628699779510498, -3.746799945831299, 0.40540000796318054, 4.059700012207031, -2.9233999252319336, -0.4894999861717224, 4.433499813079834, -3.0676000118255615, -1.8140000104904175, 5.3755998611450195, -4.003699779510498, -2.26419997215271, 5.949399948120117, -4.860899925231934, -1.2965999841690063, 5.571300029754639, -4.728600025177002, 0.02319999970495701, 3.7873001098632812, -2.1796000003814697, -2.7453999519348145, 2.8469998836517334, -1.3216999769210815, -2.202899932861328, 2.2281999588012695, -0.4749999940395355, -3.0413999557495117, 2.51990008354187, -0.4465000033378601, -4.4243998527526855, 3.4530999660491943, -1.308500051498413, -4.96150016784668, 4.1168999671936035, -2.2197999954223633, -4.107800006866455, 4.334499835968018, -3.6310999393463135, 1.4586000442504883, 5.692399978637695, -4.03000020980835, -3.6656999588012695, 6.681300163269043, -5.617099761962891, -1.6038999557495117, 5.9934000968933105, -5.3815999031066895, 0.7964000105857849, 1.4774999618530273, 0.2037999927997589, -2.611599922180176, 1.9904999732971191, 0.273499995470047, -5.0594000816345215, 3.6851000785827637, -1.29830002784729, -6.032899856567383, 5.096099853515625, -3.177000045776367, -4.543300151824951, 3.107800006866455, -1.1223000288009644, 2.7578001022338867, 2.5146000385284424, -1.7805999517440796, 1.7491999864578247, 1.6204999685287476, -2.782599925994873, 2.0827999114990234, 1.31850004196167, -3.1558001041412354, 3.400399923324585, 1.9605000019073486, -2.441499948501587, 4.438799858093262, 2.842099905014038, -1.4325000047683716, 4.111199855804443, 0.9871000051498413, -3.448499917984009, 0.974399983882904, 1.3284000158309937, -2.979099988937378, -0.28189998865127563, 0.7534999847412109, -3.5734000205993652, -1.3398000001907349, -0.16179999709129333, -4.640399932861328, -1.190999984741211, -0.5001999735832214, -5.103899955749512, 0.06319999694824219, 0.08020000159740448, -4.49399995803833, 1.1999000310897827, 3.816699981689453, -0.32409998774528503, 2.4939000606536865, 0.38420000672340393, -4.22790002822876, 3.606600046157837, 1.7518999576568604, -2.6951000690460205, 5.4847002029418945, 3.3517000675201416, -0.8555999994277954, 4.892199993133545, 1.0205999612808228, -3.1974000930786133, -2.338099956512451, -0.5952000021934509, -5.09060001373291, -2.0920000076293945, -1.2074999809265137, -5.9319000244140625, 0.19059999287128448, -0.2029000073671341, -4.868000030517578, 2.558199882507324, 2.6772000789642334, -1.5082000494003296, -0.22200000286102295, 1.3665000200271606, 4.551300048828125, 0.552299976348877, 3.84689998626709, 4.598599910736084, 0.4041999876499176, 6.435400009155273, -4.76140022277832, -4.008200168609619, 5.3480000495910645, -3.200700044631958, -5.611100196838379, 0.1573999971151352, -4.51609992980957, 4.6407999992370605, -0.9133999943733215, -5.687399864196777, 2.7251999378204346 ]

[ 1, 13, 1, 1, 2, 1, 1, 6, 2, 2, 61, 1, 2, 3, 1, 3, 7, 2, 3, 4, 1, 4, 5, 2, 4, 14, 1, 5, 6, 1, 5, 15, 1, 6, 16, 1, 7, 8, 1, 7, 12, 1, 8, 61, 1, 8, 9, 1, 9, 17, 1, 9, 10, 2, 10, 18, 1, 10, 11, 1, 11, 19, 1, 11, 12, 2, 12, 20, 1, 14, 20, 2, 14, 62, 1, 20, 63, 1, 21, 22, 1, 21, 26, 2, 21, 33, 1, 22, 23, 1, 22, 61, 1, 23, 27, 2, 23, 24, 1, 24, 34, 1, 24, 25, 2, 25, 35, 1, 25, 26, 1, 26, 36, 1, 27, 32, 1, 27, 28, 1, 28, 29, 1, 28, 61, 1, 29, 30, 2, 29, 37, 1, 30, 38, 1, 30, 31, 1, 31, 39, 1, 31, 32, 2, 32, 40, 1, 34, 40, 2, 34, 64, 1, 40, 65, 1, 41, 42, 1, 41, 53, 1, 41, 46, 2, 42, 61, 1, 42, 43, 1, 43, 47, 2, 43, 44, 1, 44, 54, 1, 44, 45, 2, 45, 46, 1, 45, 55, 1, 46, 56, 1, 47, 48, 1, 47, 52, 1, 48, 49, 1, 48, 61, 1, 49, 57, 1, 49, 50, 2, 50, 58, 1, 50, 51, 1, 51, 59, 1, 51, 52, 2, 52, 60, 1, 54, 60, 2, 54, 66, 1, 60, 67, 1 ]

1,887.8208

null

PW91D

kJ/mol

null

1,611.220744

kJ/mol

MOPAC_2293/PM7_reference

FeS

2,293

0

5

[S][Fe]

3.1.0

[S-][Fe]

2024.03.5

[S][Fe]

20240905

[ "QUINTET", "UHF", "SHIFT=5", "PM7" ]

FeS HR=JANAF86 H=88.6

[ 1, 2 ]

[ 26, 16 ]

[ "Fe", "S" ]

[ 0, 0, 0, 2.1791999340057373, 0, 0 ]

[ 1, 2, 1 ]

370.7024

null

JANAF86

kJ/mol

null

347.581616

kJ/mol

MOPAC_2294/PM7_reference

Fluoranthene

2,294

0

1

c1ccc2-c3c4c(-c2c1)cccc4ccc3

3.1.0

c1ccc2c(c1)-c1cccc3cccc-2c13

2024.03.5

C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4

20240905

[ "PM7" ]

Fluoranthene H=69.78 HR=NIST

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

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

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

[ 0, 0, 0, 1.3659000396728516, 0, 0, -2.3299999237060547, 0, -0.3635999858379364, -1.0536999702453613, -0.006800000090152025, -1.0227999687194824, -3.4969000816345215, -0.00419999985024333, -1.09660005569458, -3.4059998989105225, -0.015300000086426735, -2.497999906539917, 2.0432000160217285, 0.009200000204145908, 1.2559000253677368, 1.3782000541687012, 0.01850000023841858, 2.4602999687194824, -0.04639999940991402, 0.019500000402331352, 2.4930999279022217, -0.6833999752998352, 0.010200000368058681, 1.259600043296814, -2.1723999977111816, -0.022199999541044235, -3.1356000900268555, -0.9768999814987183, -0.01810000091791153, -2.3986001014709473, -2.106100082397461, 0.010599999688565731, 1.0877000093460083, -2.896699905395508, 0.019999999552965164, 2.2014000415802, -2.2648000717163086, 0.029100000858306885, 3.480799913406372, -0.8977000117301941, 0.029100000858306885, 3.635699987411499, 1.944200038909912, -0.007000000216066837, -0.919700026512146, -4.467299938201904, 0.0010000000474974513, -0.6075000166893005, 3.13319993019104, 0.008799999952316284, 1.2395000457763672, 1.9242000579833984, 0.02539999969303608, 3.4007999897003174, -4.320899963378906, -0.01860000006854534, -3.087599992752075, -2.124000072479248, -0.03099999949336052, -4.222899913787842, -3.9814000129699707, 0.020800000056624413, 2.140399932861328, -2.90910005569458, 0.036400001496076584, 4.360000133514404, -0.4471000134944916, 0.03629999980330467, 4.625400066375732, -0.016300000250339508, -0.023600000888109207, -2.906899929046631 ]

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

291.95952

null

NIST

kJ/mol

null

330.45232

kJ/mol

MOPAC_2295/PM7_reference

Fluorene

2,295

0

1

c1ccc2-c3c(Cc2c1)cccc3

3.1.0

c1ccc2c(c1)Cc1ccccc1-2

2024.03.5

C1C2=C(C=CC=C2)C3=C1C=CC=C3

20240905

[ "PM7" ]

Fluorene H=41.826 HR=NIST

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

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

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

[ 0, 0, 0, 1.4012000560760498, 0, 0, 2.117500066757202, 0, 1.1936999559402466, 1.4564000368118286, -0.00039999998989515007, 2.4279000759124756, 0.0731000006198883, -0.0006000000284984708, 2.433300018310547, -0.6550999879837036, -0.00019999999494757503, 1.214900016784668, -0.8791999816894531, -0.0013000000035390258, 3.54010009765625, -2.192699909210205, -0.0013000000035390258, 3.002000093460083, -3.296299934387207, -0.002099999925121665, 3.8310999870300293, -3.0864999294281006, -0.002899999963119626, 5.2164998054504395, -1.799299955368042, -0.00279999990016222, 5.746600151062012, -0.6776999831199646, -0.002099999925121665, 4.908599853515625, -2.1361000537872314, -0.00009999999747378752, 1.4957000017166138, -0.5504000186920166, 0.00019999999494757503, -0.9361000061035156, 1.933500051498413, 0.00009999999747378752, -0.949400007724762, 3.205399990081787, 0.00019999999494757503, 1.1712000370025635, 2.018899917602539, -0.0005000000237487257, 3.3577001094818115, -4.304200172424316, -0.002199999988079071, 3.427000045776367, -3.94569993019104, -0.0035000001080334187, 5.884799957275391, -1.65910005569458, -0.0034000000450760126, 6.825699806213379, 0.3257000148296356, -0.002099999925121665, 5.325799942016602, -2.6382999420166016, -0.8866000175476074, 1.063099980354309, -2.637700080871582, 0.887499988079071, 1.0647000074386597 ]

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

174.999984

null

NIST

kJ/mol

null

205.082944

kJ/mol

MOPAC_2296/PM7_reference

Fluoride, anion

2,296

-1

1

[F-]

3.1.0

[F-]

2024.03.5

[F]

20240905

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

Fluoride, anion HWT=0.4 H=-61.0 HR=JANAF86

[ 1 ]

[ 9 ]

[ "F" ]

[ 0, 0, 0 ]

[]

-255.224

null

JANAF86

kJ/mol

null

-245.3916

kJ/mol

MOPAC_2297/PM7_reference

Fluorine dioxide

2,297

0

2

[O]OF

3.1.0

[O-]OF

2024.03.5

[O]OF

20240905

[ "PM7" ]

Fluorine dioxide H=3.0 HR=JANAF86

[ 1, 2, 3 ]

[ 9, 8, 8 ]

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

[ 0, 0, 0, 1.5399999618530273, 0, 0, 1.967900037765503, 0, 1.0439000129699707 ]

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

12.552

null

JANAF86

kJ/mol

null

-8.313608

kJ/mol

MOPAC_2298/PM7_reference

Fluorine nitrate

2,298

0

1

FON(=O)=O

3.1.0

O=[N+2](=O)OF

2024.03.5

N(=O)(=O)OF

20240905

[ "GEO-OK", "PM7" ]

Fluorine nitrate H=2.5 HR=JANAF86

[ 1, 2, 3, 4, 5 ]

[ 8, 7, 8, 9, 8 ]

[ "O", "N", "O", "F", "O" ]

[ 0, 0, 0, 1.412600040435791, 0, 0, 1.851099967956543, 0, 1.121899962425232, -0.4311000108718872, 0, -1.357699990272522, 1.965399980545044, 0, -1.0681999921798706 ]

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

10.46

null

JANAF86

kJ/mol

null

-5.430832

kJ/mol

MOPAC_2299/PM7_reference

Fluorine nitrite

2,299

0

1

FN(=O)=O

3.1.0

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

2024.03.5

N(=O)(=O)F

20240905

[ "GEO-OK", "PM7" ]

Fluorine nitrite I=13.51 D=.47 H=-26.0 HR=JANAF86 DR=MCC1974 IR=FLMW1975

[ 1, 2, 3, 4 ]

[ 8, 7, 8, 9 ]

[ "O", "N", "O", "F" ]

[ 0, 0, 0, 1.188599944114685, 0, 0, 2.047100067138672, 0, 0.8209999799728394, 1.7167999744415283, 0, -1.3193000555038452 ]

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

-108.784

null

JANAF86

kJ/mol

13.51

null

FLMW1975

eV

null

0.47

MCC1974

D

-89.441368

kJ/mol

MOPAC_2300/PM7_reference

Fluorine oxide

2,300

0

2

[O]F

3.1.0

[O-]F

2024.03.5

[O]F

20240905

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

Fluorine oxide H=26.1 HR=BDC1973

[ 1, 2 ]

[ 9, 8 ]

[ "F", "O" ]

[ 0, 0, 0, 1.3812999725341797, 0, 0 ]

[ 1, 2, 1 ]

109.2024

null

BDC1973

kJ/mol

null

135.067888

kJ/mol