molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_3201/PM7_reference

n-Hexane

3,201

0

1

CCCCCC

3.1.0

CCCCCC

2024.03.5

CCCCCC

20240905

[ "PM7" ]

n-Hexane H=-39.92,0.18 HR=C&P1970

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

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

[ 0, 0, 0, 1.5285999774932861, 0, 0, 2.0759999752044678, 0, 1.4342000484466553, 3.6096999645233154, -0.00039999998989515007, 1.4306000471115112, 4.157299995422363, -0.0026000000070780516, 2.8642001152038574, 5.685999870300293, -0.002199999988079071, 2.863100051879883, 6.0833001136779785, -0.005499999970197678, 3.8840999603271484, 6.085700035095215, 0.8833000063896179, 2.3566999435424805, 6.086299896240234, -0.8840000033378601, 2.350800037384033, 3.7790000438690186, -0.8866999745368958, 3.411099910736084, 3.778599977493286, 0.8797000050544739, 3.413800001144409, 3.987600088119507, 0.8827999830245972, 0.8830000162124634, 3.987299919128418, -0.8822000026702881, 0.8804000020027161, 1.6974999904632568, -0.8827999830245972, 1.9818999767303467, 1.6964000463485718, 0.8822000026702881, 1.982200026512146, 1.906499981880188, -0.8835999965667725, -0.5479000210762024, 1.9082000255584717, 0.8827000260353088, -0.5483999848365784, -0.39640000462532043, -0.0017000000225380063, -1.021299958229065, -0.4004000127315521, 0.8845999836921692, 0.5074999928474426, -0.40059998631477356, -0.8827999830245972, 0.5103999972343445 ]

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

-167.02528

0.75312

C&P1970

kJ/mol

null

-160.473136

kJ/mol

MOPAC_3202/PM7_reference

N-Methyl acetamide

3,202

0

1

CNC(=O)C

3.1.0

CNC(C)=O

2024.03.5

CC(=O)NC

20240905

[ "PM7" ]

N-Methyl acetamide H=-59.27 HR=NIST

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

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

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

[ 0, 0, 0, 1.5003000497817993, 0, 0, 2.1684999465942383, 0, 1.0161000490188599, 2.166800022125244, -0.0010999999940395355, -1.2115000486373901, 1.4866000413894653, 0.003700000001117587, -2.501199960708618, 3.1754000186920166, 0.0005000000237487257, -1.211300015449524, -0.3743000030517578, 0.0032999999821186066, 1.0379999876022339, -0.4106000065803528, 0.8877999782562256, -0.4975000023841858, -0.41029998660087585, -0.8913000226020813, -0.4916999936103821, 0.8615999817848206, 0.9074000120162964, -2.622999906539917, 0.8389000296592712, -0.8845000267028809, -2.6175999641418457, 2.2228000164031982, -0.008500000461935997, -3.3236000537872314 ]

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

-247.98568

null

NIST

kJ/mol

null

-231.77268

kJ/mol

MOPAC_3203/PM7_reference

N-Methyl pyrrole

3,203

0

1

Cn1cccc1

3.1.0

Cn1cccc1

2024.03.5

CN1C=CC=C1

20240905

[ "PM7" ]

N-Methyl pyrrole H=24.6 HR=G3-99

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

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

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

[ 0, 0, 0, 1.3968000411987305, 0, 0, 1.8255000114440918, 0, 1.3538000583648682, 0.6830000281333923, 0, 2.157900094985962, -0.4207000136375427, 0, 1.3205000162124634, -1.8055000305175781, 0.001500000013038516, 1.7473000288009644, -0.6833999752998352, -0.00009999999747378752, -0.8217999935150146, 2.0308001041412354, 0, -0.8589000105857849, 2.8389999866485596, -0.00009999999747378752, 1.6887999773025513, 0.6000000238418579, 0, 3.22379994392395, -2.3303000926971436, 0.901199996471405, 1.3736000061035156, -2.335099935531616, -0.8917999863624573, 1.3652000427246094, -1.8830000162124634, -0.0035000001080334187, 2.849100112915039 ]

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

102.9264

null

G3-99

kJ/mol

null

107.67524

kJ/mol

MOPAC_3204/PM7_reference

N-Methyl urea

3,204

0

1

CNC(=O)N

3.1.0

CNC(N)=O

2024.03.5

CNC(=O)N

20240905

[ "PM7" ]

N-Methyl urea H=-56.329 HR=NIST

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

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

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

[ -0.016300000250339508, -0.0017999999690800905, 0.026100000366568565, 1.3761999607086182, -0.02710000053048134, -0.1462000012397766, 1.9900000095367432, 1.2293000221252441, -0.2451000064611435, 3.45740008354187, 1.2303999662399292, -0.16099999845027924, 1.9829000234603882, -1.0772000551223755, -0.22030000388622284, -0.489300012588501, -0.8848000168800354, -0.07069999724626541, -0.5512999892234802, 0.7893000245094299, -0.2651999890804291, 1.5413000583648682, 2.0250000953674316, 0.1868000030517578, 3.8376998901367188, 2.178299903869629, -0.5753999948501587, 3.8726000785827637, 0.3971000015735626, -0.763700008392334, 3.8257999420166016, 1.1061999797821045, 0.8711000084877014 ]

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

-235.680536

null

NIST

kJ/mol

null

-215.137096

kJ/mol

MOPAC_3205/PM7_reference

N-Methyl-n-butylamine

3,205

0

1

CCCCNC

3.1.0

CCCCNC

2024.03.5

CCCCNC

20240905

[ "PM7" ]

N-Methyl-n-butylamine H=-25.9 HR=NIST

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

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

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

[ 0, 0, 0, 1.529099941253662, 0, 0, 2.0706000328063965, 0, 1.4337999820709229, 3.6089000701904297, 0.019999999552965164, 1.426300048828125, 4.099800109863281, -0.10999999940395355, 2.8196001052856445, 5.567699909210205, 0.03799999877810478, 2.887700080871582, -0.39969998598098755, -0.8801000118255615, 0.5166000127792358, -0.4009999930858612, 0.8876000046730042, 0.501800000667572, -0.39660000801086426, -0.008799999952316284, -1.0211999416351318, 1.9061000347137451, -0.8841999769210815, -0.5485000014305115, 1.9062999486923218, 0.8823000192642212, -0.550599992275238, 1.6749000549316406, 0.8664000034332275, 1.9931000471115112, 1.7157000303268433, -0.8974999785423279, 1.9788999557495117, 3.998199939727783, -0.849399983882904, 0.8514000177383423, 3.979099988937378, 0.9359999895095825, 0.9200999736785889, 3.6458001136779785, 0.5709999799728394, 3.425600051879883, 6.040999889373779, -0.7809000015258789, 2.3197999000549316, 5.9496002197265625, 0.9951000213623047, 2.503200054168701, 5.885200023651123, -0.07039999961853027, 3.938499927520752 ]

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

-108.3656

null

NIST

kJ/mol

null

-84.136056

kJ/mol

MOPAC_3206/PM7_reference

N-methyl-N-phenyl formamide

3,206

0

1

O=CN(c1ccccc1)C

3.1.0

CN(C=O)c1ccccc1

2024.03.5

CN(C=O)C1=CC=CC=C1

20240905

[ "PM7" ]

N-methyl-N-phenyl formamide H=-18.07 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, 7, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3933000564575195, 0, 0, 2.1010000705718994, 0, 1.1979000568389893, 1.4019999504089355, -0.01720000058412552, 2.416100025177002, -0.002199999988079071, -0.007400000002235174, 2.4177000522613525, -0.6916999816894531, 0.0007999999797903001, 1.2102999687194824, 2.1175999641418457, -0.03060000017285347, 3.634999990463257, 1.5300999879837036, 0.6274999976158142, 4.80709981918335, 3.310800075531006, -0.733299970626831, 3.7888998985290527, 3.8743999004364014, -0.7357000112533569, 4.861499786376953, -0.5461000204086304, 0.002199999988079071, -0.9399999976158142, 1.9359999895095825, 0.00860000029206276, -0.9453999996185303, 3.186800003051758, 0.03350000083446503, 1.1800999641418457, -0.5522000193595886, -0.0210999995470047, 3.355299949645996, -1.781599998474121, 0.003599999938160181, 1.2116999626159668, 1.0425000190734863, 1.5738999843597412, 4.519999980926514, 0.7937999963760376, -0.02710000053048134, 5.304699897766113, 2.3250999450683594, 0.8626999855041504, 5.545000076293945, 3.6877999305725098, -1.2654000520706177, 2.9066998958587646 ]

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

-75.60488

null

NIST

kJ/mol

null

-62.395992

kJ/mol

MOPAC_3207/PM7_reference

N-Methylaniline

3,207

0

1

CNc1ccccc1

3.1.0

CNc1ccccc1

2024.03.5

CNC1=CC=CC=C1

20240905

[ "PM7" ]

N-Methylaniline H=20.1 HR=NIST

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

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

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

[ 0.0013000000035390258, -0.055799998342990875, 0.02879999950528145, -1.4381999969482422, 0.15860000252723694, -0.16269999742507935, -2.1006999015808105, -0.5799999833106995, -1.1503000259399414, -1.420799970626831, -1.1378999948501587, -2.247499942779541, -2.142400026321411, -1.761299967765808, -3.2592999935150146, -3.531100034713745, -1.8514000177383423, -3.1939001083374023, -4.2052998542785645, -1.309499979019165, -2.099400043487549, -3.506500005722046, -0.6804999709129333, -1.0782999992370605, 0.25859999656677246, -1.107800006866455, 0.23720000684261322, 0.5515999794006348, 0.26570001244544983, -0.8744999766349792, 0.35670000314712524, 0.5677000284194946, 0.866100013256073, -1.9467999935150146, 0.2996000051498413, 0.7010999917984009, -0.34049999713897705, -1.0781999826431274, -2.3176000118255615, -1.6117000579833984, -2.184000015258789, -4.112400054931641, -4.08489990234375, -2.3392999172210693, -3.989300012588501, -5.291500091552734, -1.382099986076355, -2.044100046157837, -4.041600227355957, -0.2599000036716461, -0.23350000381469727 ]

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

84.0984

null

NIST

kJ/mol

null

92.169336

kJ/mol

MOPAC_3208/PM7_reference

N-Methylcarbazole

3,208

0

1

Cn1c2ccccc2c2c1cccc2

3.1.0

Cn1c2ccccc2c2ccccc21

2024.03.5

CN1C2=C(C=CC=C2)C3=C1C=CC=C3

20240905

[ "PM7" ]

N-Methylcarbazole H=47.6 HR=NIST

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

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

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

[ 0, 0, 0, 1.3906999826431274, 0, 0, 2.1159000396728516, 0, 1.2010999917984009, 1.4803999662399292, -0.001500000013038516, 2.436199903488159, 0.08420000225305557, -0.004399999976158142, 2.43969988822937, -0.6672999858856201, 0.0003000000142492354, 1.2181999683380127, -0.8083000183105469, -0.0430000014603138, 3.5179998874664307, -2.115499973297119, 0.00860000029206276, 3.019700050354004, -2.0629000663757324, 0.006500000134110451, 1.5859999656677246, -3.2425999641418457, 0.006800000090152025, 0.8529999852180481, -4.453700065612793, 0.015300000086426735, 1.5367000102996826, -4.49429988861084, 0.023099999874830246, 2.9388999938964844, -3.333699941635132, 0.019700000062584877, 3.701900005340576, -0.5611000061035156, 0.00019999999494757503, -0.9319999814033508, 1.9293999671936035, 0.00039999998989515007, -0.9442999958992004, 3.204900026321411, 0.0017999999690800905, 1.1608999967575073, 2.045799970626831, -0.0006000000284984708, 3.3601999282836914, -3.2114999294281006, 0.0005000000237487257, -0.2345000058412552, -5.3871002197265625, 0.016100000590085983, 0.9793999791145325, -5.462299823760986, 0.03220000118017197, 3.439500093460083, -3.3740999698638916, 0.027899999171495438, 4.78439998626709, -0.4307999908924103, 0.12319999933242798, 4.907400131225586, -0.2071000039577484, 1.1819000244140625, 5.140999794006348, -1.24399995803833, -0.21629999577999115, 5.574999809265137, 0.46700000762939453, -0.48249998688697815, 5.135799884796143 ]

[ 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, 9, 1, 7, 8, 1, 7, 22, 1, 8, 9, 2, 8, 13, 1, 9, 10, 1, 10, 18, 1, 10, 11, 2, 11, 19, 1, 11, 12, 1, 12, 20, 1, 12, 13, 2, 13, 21, 1, 22, 25, 1, 22, 23, 1, 22, 24, 1 ]

199.1584

null

NIST

kJ/mol

null

233.19524

kJ/mol

MOPAC_3209/PM7_reference

N-Methylglycine

3,209

0

1

CNCC(=O)O

3.1.0

CNCC(=O)O

2024.03.5

CNCC(=O)O

20240905

[ "PM7" ]

N-Methylglycine H=-87.772 HR=NIST

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

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

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

[ 0.025200000032782555, -0.017400000244379044, 0.13580000400543213, 1.4377000331878662, -0.040300000458955765, -0.28700000047683716, 2.0439000129699707, 1.3070000410079956, -0.20759999752044678, 3.5436999797821045, 1.1585999727249146, -0.20890000462532043, 4.118100166320801, 2.215399980545044, -0.8349999785423279, 4.207300186157227, 0.28519999980926514, 0.28220000863075256, -0.3804999887943268, -1.041100025177002, 0.05079999938607216, -0.5548999905586243, 0.6159999966621399, -0.5565999746322632, -0.14399999380111694, 0.33880001306533813, 1.162500023841858, 1.9773999452590942, -0.7106999754905701, 0.2669999897480011, 1.7419999837875366, 1.8956999778747559, 0.6898000240325928, 1.7023999691009521, 1.8890999555587769, -1.1008000373840332, 5.106400012969971, 2.1679000854492188, -0.8691999912261963 ]

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

-367.238048

null

NIST

kJ/mol

null

-381.710504

kJ/mol

MOPAC_3210/PM7_reference

N-Methylmaleimide

3,210

0

1

CN1C(=O)C=CC1=O

3.1.0

CN1C(=O)C=CC1=O

2024.03.5

CN1C(=O)C=CC1=O

20240905

[ "PM7" ]

N-Methylmaleimide H=-61.19 HR=NIST

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

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

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

[ 0, 0, 0, 1.4169000387191772, 0, 0, 1.8187999725341797, 0, 1.4593000411987305, 0.7157999873161316, -0.0003000000142492354, 2.2190001010894775, -0.504800021648407, 0.00039999998989515007, 1.3244999647140503, -0.829800009727478, 0.00009999999747378752, -1.1926000118255615, 2.100399971008301, -0.00009999999747378752, -0.9829999804496765, -1.6664999723434448, 0.0003000000142492354, 1.6131999492645264, 2.858299970626831, 0.0003000000142492354, 1.7340999841690063, 0.6047000288963318, -0.0005000000237487257, 3.2885000705718994, -1.472499966621399, 0.9000999927520752, -1.2199000120162964, -1.4847999811172485, -0.8910999894142151, -1.2115000486373901, -0.1972000002861023, -0.008500000461935997, -2.101099967956543 ]

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

-256.01896

null

NIST

kJ/mol

null

-212.492808

kJ/mol

MOPAC_3211/PM7_reference

N-Methylsuccinimide

3,211

0

1

CN1C(=O)CCC1=O

3.1.0

CN1C(=O)CCC1=O

2024.03.5

CN1C(=O)CCC1=O

20240905

[ "PM7" ]

N-Methylsuccinimide H=-93.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.4074000120162964, 0, 0, 1.8783999681472778, 0, 1.444700002670288, 0.597100019454956, -0.0012000000569969416, 2.2936999797821045, -0.5490000247955322, -0.00039999998989515007, 1.2968000173568726, -0.8122000098228455, 0.001500000013038516, -1.208799958229065, 2.0752999782562256, -0.00009999999747378752, -0.9977999925613403, -1.7283999919891357, -0.00009999999747378752, 1.5204999446868896, 2.516900062561035, 0.882099986076355, 1.639799952507019, 2.5181000232696533, -0.8812999725341797, 1.6397000551223755, 0.5285000205039978, 0.8795999884605408, 2.9595000743865967, 0.5285999774932861, -0.883899986743927, 2.957200050354004, -1.4668999910354614, -0.8892999887466431, -1.2374999523162842, -1.4550000429153442, 0.900600016117096, -1.243399977684021, -0.1657000035047531, -0.00559999980032444, -2.1071999073028564 ]

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

-389.5304

null

NIST

kJ/mol

null

-382.530568

kJ/mol

MOPAC_3212/PM7_reference

N-Nitrodimethylamine

3,212

0

1

CN(N(=O)=O)C

3.1.0

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

2024.03.5

CN(C)N(=O)=O

20240905

[ "GEO-OK", "PM7" ]

N-Nitrodimethylamine H=-3.2 HR=SWS1969

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

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

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

[ 0, 0, 0, 1.4766000509262085, 0, 0, 1.8223999738693237, 0, 1.048699975013733, 1.8564000129699707, -0.9305999875068665, -0.46959999203681946, 1.9211000204086304, 0.8572999835014343, -0.5292999744415283, -0.5934000015258789, 1.1514999866485596, 0.7084000110626221, -0.32659998536109924, 2.127000093460083, 0.27309998869895935, -1.6995999813079834, 1.067199945449829, 0.7160000205039978, -0.2572000026702881, 1.1181999444961548, 1.7599999904632568, -0.576200008392334, -0.275299996137619, -1.2401000261306763, -1.7338999509811401, 0.0689999982714653, -1.398300051689148, 0.08739999681711197, -0.9333999752998352, -2.021199941635132 ]

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

-13.3888

null

SWS1969

kJ/mol

null

-24.388536

kJ/mol

MOPAC_3213/PM7_reference

n-Nonane

3,213

0

1

CCCCCCCCC

3.1.0

CCCCCCCCC

2024.03.5

CCCCCCCCC

20240905

[ "PM7" ]

n-Nonane H=-54.66,0.25 HR=C&P1970

[ 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 ]

[ 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 ]

[ "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" ]

[ 0, 0, 0, 1.5285999774932861, 0, 0, 2.0768001079559326, 0, 1.4337999820709229, 3.6106998920440674, -0.0012000000569969416, 1.4289000034332275, 4.157800197601318, -0.00039999998989515007, 2.8620998859405518, 5.69189977645874, -0.003599999938160181, 2.855799913406372, 6.240200042724609, -0.0019000000320374966, 4.288400173187256, 7.774799823760986, -0.007300000172108412, 4.283400058746338, 8.324799537658691, -0.0044999998062849045, 5.709799766540527, 9.420299530029297, -0.009999999776482582, 5.712600231170654, 7.9893999099731445, -0.8842999935150146, 6.270100116729736, 7.9984002113342285, 0.8830000162124634, 6.263000011444092, 8.15369987487793, 0.8727999925613403, 3.7304000854492188, 8.147600173950195, -0.8934000134468079, 3.7358999252319336, 5.861100196838379, -0.8816999793052673, 4.840799808502197, 5.867300033569336, 0.883400022983551, 4.836100101470947, 6.069499969482422, 0.8776999711990356, 2.3046000003814697, 6.065999984741211, -0.8883000016212463, 2.3076999187469482, 3.7792000770568848, -0.8819000124931335, 3.4123001098632812, 3.7827999591827393, 0.8841000199317932, 3.4096999168395996, 3.9879000186920166, 0.8812000155448914, 0.8791999816894531, 3.986599922180176, -0.8848000168800354, 0.8802000284194946, 1.69760000705719, -0.8820000290870667, 1.9824999570846558, 1.6992000341415405, 0.8830999732017517, 1.9816999435424805, 1.9068000316619873, -0.8830000162124634, -0.548799991607666, 1.906599998474121, 0.8831999897956848, -0.5486000180244446, -0.396699994802475, -0.00139999995008111, -1.0211999416351318, -0.40049999952316284, 0.8844000101089478, 0.5077999830245972, -0.40070000290870667, -0.8828999996185303, 0.5102999806404114 ]

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

-228.69744

1.046

C&P1970

kJ/mol

null

-224.505072

kJ/mol

MOPAC_3214/PM7_reference

n-Nonyl cyanide

3,214

0

1

CCCCCCCCCC#N

3.1.0

CCCCCCCCCC#N

2024.03.5

CCCCCCCCCC#N

20240905

[ "PM7" ]

n-Nonyl cyanide H=-21.9 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 ]

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

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

[ 0, 0, 0, 1.5288000106811523, 0, 0, 2.0768001079559326, 0, 1.433500051498413, 3.610599994659424, -0.003800000064074993, 1.4294999837875366, 4.157299995422363, -0.0027000000700354576, 2.862799882888794, 5.691400051116943, -0.009800000116229057, 2.8571999073028564, 6.23769998550415, -0.008700000122189522, 4.290900230407715, 7.770100116729736, -0.018300000578165054, 4.2804999351501465, 8.31879997253418, -0.01720000058412552, 5.7179999351501465, 9.763199806213379, -0.028699999675154686, 5.710100173950195, 10.919899940490723, -0.037700001150369644, 5.7052001953125, -0.4009000062942505, -0.8827999830245972, 0.510200023651123, -0.40070000290870667, 0.8847000002861023, 0.5070000290870667, -0.3962000012397766, -0.0017000000225380063, -1.0214999914169312, 1.9061000347137451, -0.8822000026702881, -0.5508999824523926, 1.905900001525879, 0.8833000063896179, -0.5493999719619751, 1.6992000341415405, 0.8831999897956848, 1.9814000129699707, 1.6958999633789062, -0.8810999989509583, 1.9825999736785889, 3.985100030899048, -0.8877000212669373, 0.8802000284194946, 3.9892001152038574, 0.8776000142097473, 0.8787000179290771, 3.7822000980377197, 0.8826000094413757, 3.4091999530792236, 3.7750000953674316, -0.8826000094413757, 3.4131999015808105, 6.062399864196777, -0.8952999711036682, 2.307499885559082, 6.070300102233887, 0.8705999851226807, 2.3043999671936035, 5.862199783325195, 0.8784000277519226, 4.83519983291626, 5.851900100708008, -0.8881999850273132, 4.84060001373291, 8.142499923706055, -0.9050999879837036, 3.7311999797821045, 8.153599739074707, 0.8611000180244446, 3.726900100708008, 7.938600063323975, 0.8752999901771545, 6.270400047302246, 7.925600051879883, -0.8992999792098999, 6.277900218963623 ]

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

-91.6296

null

NIST

kJ/mol

null

-92.064736

kJ/mol

MOPAC_3215/PM7_reference

n-Nonylcyclohexane

3,215

0

1

CCCCCCCCCC1CCCCC1

3.1.0

CCCCCCCCCC1CCCCC1

2024.03.5

CCCCCCCCCC1CCCCC1

20240905

[ "INT", "PM7" ]

n-Nonylcyclohexane H=-75.58 HR=NIST

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

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

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

[ 0, 0, 0, 1.534000039100647, 0, 0, 2.074899911880493, 0, 1.4361000061035156, 1.5292999744415283, 1.2036999464035034, 2.216200113296509, -0.004699999932199717, 1.2043999433517456, 2.2072999477386475, -0.5358999967575073, 1.2266000509262085, 0.7631000280380249, -2.07450008392334, 1.222100019454956, 0.7419999837875366, -2.6489999294281006, 2.58489990234375, 1.1471999883651733, -4.182499885559082, 2.5485999584198, 1.1390999555587769, -4.757999897003174, 3.918299913406372, 1.5200999975204468, -6.291299819946289, 3.8822999000549316, 1.5159000158309937, -6.867000102996826, 5.2530999183654785, 1.8926000595092773, -8.400300025939941, 5.2179999351501465, 1.8849999904632568, -8.978099822998047, 6.588699817657471, 2.2607998847961426, -10.506600379943848, 6.557300090789795, 2.253000020980835, -0.37770000100135803, 0.0006000000284984708, -1.0377999544143677, -0.37790000438690186, -0.9283999800682068, 0.4657000005245209, 1.9105000495910645, 0.8859999775886536, -0.5443000197410583, 1.913699984550476, -0.8805000185966492, -0.548799991607666, 3.1791999340057373, 0.022199999541044235, 1.4263999462127686, 1.7898999452590942, -0.9391999840736389, 1.945099949836731, 1.9011000394821167, 1.180899977684021, 3.2565999031066895, 1.910099983215332, 2.1433000564575195, 1.774999976158142, -0.384799987077713, 2.0778000354766846, 2.7671000957489014, -0.38659998774528503, 0.3124000132083893, 2.7363998889923096, -0.1673000007867813, 2.1491000652313232, 0.25619998574256897, -2.433300018310547, 0.9577999711036682, -0.2709999978542328, -2.4602999687194824, 0.43130001425743103, 1.4112000465393066, -2.284600019454956, 3.3691999912261963, 0.4575999975204468, -2.28410005569458, 2.871999979019165, 2.150899887084961, -4.550099849700928, 2.2479000091552734, 0.1404999941587448, -4.546800136566162, 1.7760000228881836, 1.8415000438690186, -4.395999908447266, 4.690899848937988, 0.8165000081062317, -4.389200210571289, 4.220600128173828, 2.5179998874664307, -6.660999774932861, 3.577899932861328, 0.51910001039505, -6.654900074005127, 3.112299919128418, 2.22160005569458, -6.502799987792969, 6.023900032043457, 1.1883000135421753, -6.500199794769287, 5.557199954986572, 2.8905999660491943, -8.768600463867188, 4.914000034332275, 0.8876000046730042, -8.766500473022461, 4.4481000900268555, 2.5892999172210693, -8.612799644470215, 7.359799861907959, 1.5566999912261963, -8.611700057983398, 6.893499851226807, 3.2592999935150146, -10.895700454711914, 5.82480001449585, 2.968899965286255, -10.896300315856934, 6.290900230407715, 1.264299988746643, -10.925700187683105, 7.5335001945495605, 2.5201001167297363 ]

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

-316.22672

null

NIST

kJ/mol

null

-310.971616

kJ/mol

MOPAC_3216/PM7_reference

n-Nonylcyclopentane

3,216

0

1

CCCCCCCCCC1CCCC1

3.1.0

CCCCCCCCCC1CCCC1

2024.03.5

CCCCCCCCCC1CCCC1

20240905

[ "PM7" ]

n-Nonylcyclopentane H=-64.85 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 ]

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

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

[ 0.010099999606609344, -0.0210999995470047, -0.06700000166893005, 1.5262000560760498, -0.061400000005960464, 0.18549999594688416, 1.98989999294281, 1.40339994430542, 0.3176000118255615, 0.788100004196167, 2.295599937438965, -0.045899998396635056, -0.2644999921321869, 1.3658000230789185, -0.6851999759674072, -1.7026000022888184, 1.8238999843597412, -0.42080000042915344, -2.0311999320983887, 3.109100103378296, -1.190600037574768, -3.4727001190185547, 3.5539000034332275, -0.9111999869346619, -3.799799919128418, 4.839799880981445, -1.680999994277954, -5.242499828338623, 5.285099983215332, -1.4098999500274658, -5.563000202178955, 6.5731000900268555, -2.1789000034332275, -7.01170015335083, 7.010700225830078, -1.9294999837875366, -7.327600002288818, 8.303899765014648, -2.693000078201294, -8.774499893188477, 8.736900329589844, -2.456199884414673, -0.5428000092506409, -0.14409999549388885, 0.8792999982833862, -0.319599986076355, -0.8338000178337097, -0.7297000288963318, 2.046799898147583, -0.5583000183105469, -0.6498000025749207, 1.7660000324249268, -0.6427000164985657, 1.0887000560760498, 2.8450000286102295, 1.6030999422073364, -0.3474999964237213, 2.338900089263916, 1.6164000034332275, 1.340399980545044, 1.0759999752044678, 3.1054000854492188, -0.732200026512146, 0.3815000057220459, 2.783099889755249, 0.8555999994277954, -0.08829999715089798, 1.3151999711990356, -1.7835999727249146, -2.406899929046631, 1.0221999883651733, -0.713699996471405, -1.8588000535964966, 1.9804999828338623, 0.6629999876022339, -1.3252999782562256, 3.9117000102996826, -0.9064000248908997, -1.8873000144958496, 2.9486000537872314, -2.2753000259399414, -4.178800106048584, 2.751800060272217, -1.1953999996185303, -3.6161000728607178, 3.7147998809814453, 0.17339999973773956, -3.095599889755249, 5.642499923706055, -1.3932000398635864, -3.651400089263916, 4.679699897766113, -2.7653000354766846, -5.947500228881836, 4.484399795532227, -1.700700044631958, -5.393599987030029, 5.44350004196167, -0.32600000500679016, -4.867199897766113, 7.377500057220459, -1.8756999969482422, -5.395899772644043, 6.418900012969971, -3.261199951171875, -7.708799839019775, 6.20989990234375, -2.2385001182556152, -7.183300018310547, 7.159800052642822, -0.8474000096321106, -6.636099815368652, 9.107799530029297, -2.3778998851776123, -7.1493000984191895, 8.157600402832031, -3.7750000953674316, -9.481599807739258, 7.970399856567383, -2.7923998832702637, -8.968400001525879, 8.920999526977539, -1.3937000036239624, -9.006799697875977, 9.659799575805664, -2.9983999729156494 ]

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

-271.3324

null

NIST

kJ/mol

null

-280.507912

kJ/mol

MOPAC_3217/PM7_reference

n-Octane

3,217

0

1

CCCCCCCC

3.1.0

CCCCCCCC

2024.03.5

CCCCCCCC

20240905

[ "PM7" ]

n-Octane H=-49.86,0.25 HR=C&P1970

[ 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, 1, 1, 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", "H", "H" ]

[ 0, 0, 0, 1.5285999774932861, 0, 0, 2.0761001110076904, 0, 1.4342000484466553, 3.6098999977111816, 0.002099999925121665, 1.4297000169754028, 4.156000137329102, 0.00009999999747378752, 2.863300085067749, 5.689799785614014, 0.00279999990016222, 2.8580000400543213, 6.238500118255615, -0.0012000000569969416, 4.291200160980225, 7.767099857330322, 0.002099999925121665, 4.28879976272583, 8.165399551391602, -0.002300000051036477, 5.309500217437744, 8.164799690246582, 0.8894000053405762, 3.783799886703491, 8.168800354003906, -0.878000020980835, 3.774600028991699, 5.862400054931641, -0.8870999813079834, 4.8368000984191895, 5.85890007019043, 0.8794000148773193, 4.842899799346924, 6.065299987792969, 0.8880000114440918, 2.3117001056671143, 6.068600177764893, -0.8773000240325928, 2.3055999279022217, 3.779400110244751, -0.8845999836921692, 3.409899950027466, 3.776900053024292, 0.881600022315979, 3.4131999015808105, 3.985300064086914, 0.8866999745368958, 0.8822000026702881, 3.987799882888794, -0.8794000148773193, 0.8788999915122986, 1.697100043296814, -0.8826000094413757, 1.982300043106079, 1.6972999572753906, 0.8827000260353088, 1.982100009918213, 1.9083000421524048, -0.8823000192642212, -0.5489000082015991, 1.9057999849319458, 0.8840000033378601, -0.5478000044822693, -0.39660000801086426, -0.0015999999595806003, -1.021299958229065, -0.40049999952316284, 0.8845999836921692, 0.5074999928474426, -0.40059998631477356, -0.8828999996185303, 0.5103999972343445 ]

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

-208.61424

1.046

C&P1970

kJ/mol

null

-203.162488

kJ/mol

MOPAC_3218/PM7_reference

n-Octylamine

3,218

0

1

CCCCCCCCN

3.1.0

CCCCCCCCN

2024.03.5

CCCCCCCCN

20240905

[ "PM7" ]

n-Octylamine H=-41.46 HR=NIST

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

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

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

[ 0, 0, 0, 1.529099941253662, 0, 0, 2.0752999782562256, 0, 1.434399962425232, 3.6094000339508057, -0.0012000000569969416, 1.4293999671936035, 4.154799938201904, -0.0007999999797903001, 2.8635001182556152, 5.689300060272217, -0.0038999998942017555, 2.8566999435424805, 6.232100009918213, 0.0008999999845400453, 4.289299964904785, 7.770699977874756, -0.01360000018030405, 4.279699802398682, 8.26360034942627, 0.1039000004529953, 5.672900199890137, -0.4000999927520752, -0.8830999732017517, 0.5102999806404114, -0.39989998936653137, 0.8845999836921692, 0.5077999830245972, -0.39660000801086426, -0.0013000000035390258, -1.0211000442504883, 1.907099962234497, -0.8820000290870667, -0.550000011920929, 1.906599998474121, 0.8830999732017517, -0.5489000082015991, 1.6969000101089478, 0.8822000026702881, 1.9829000234603882, 1.6963000297546387, -0.8820000290870667, 1.9830000400543213, 3.9856998920440674, -0.8837000131607056, 0.879800021648407, 3.986599922180176, 0.8813999891281128, 0.880299985408783, 3.7795000076293945, 0.8833000063896179, 3.411900043487549, 3.775700092315674, -0.882099986076355, 3.4135000705718994, 6.0630998611450195, -0.8880000114440918, 2.3076999187469482, 6.065299987792969, 0.8784999847412109, 2.305299997329712, 5.877099990844727, 0.8970999717712402, 4.83650016784668, 5.843500137329102, -0.8659999966621399, 4.853099822998047, 8.144200325012207, -0.923799991607666, 3.7655999660491943, 8.15410041809082, 0.8646000027656555, 3.713599920272827, 7.912700176239014, -0.6359999775886536, 6.257400035858154, 9.268799781799316, 0.10019999742507935, 5.7129998207092285 ]

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

-173.46864

null

NIST

kJ/mol

null

-165.41444

kJ/mol

MOPAC_3219/PM7_reference

n-Pentane

3,219

0

1

CCCCC

3.1.0

CCCCC

2024.03.5

CCCCC

20240905

[ "PM7" ]

n-Pentane H=-35.10,0.15 HR=C&P1970 I=10.3 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.52839994430542, 0, 0, 2.077399969100952, 0, 1.4328999519348145, 3.611299991607666, -0.00279999990016222, 1.430899977684021, 4.1595001220703125, -0.0015999999595806003, 2.857599973678589, 5.255199909210205, -0.005400000140070915, 2.8610000610351562, 3.8248000144958496, -0.8827999830245972, 3.4161999225616455, 3.8310000896453857, 0.8845000267028809, 3.412100076675415, 3.989000082015991, 0.8787999749183655, 0.8791000247001648, 3.98580002784729, -0.8873000144958496, 0.8815000057220459, 1.69760000705719, -0.8812000155448914, 1.982699990272522, 1.6994999647140503, 0.8827000260353088, 1.9816999435424805, 1.906499981880188, -0.883400022983551, -0.5486999750137329, 1.9078999757766724, 0.8826000094413757, -0.5490000247955322, -0.3962000012397766, -0.00139999995008111, -1.0216000080108643, -0.40059998631477356, 0.8844000101089478, 0.5077999830245972, -0.4007999897003174, -0.8827999830245972, 0.5103999972343445 ]

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

-146.8584

0.6276

C&P1970

kJ/mol

10.3

null

LLNBS82

eV

null

-139.26444

kJ/mol

MOPAC_3220/PM7_reference

n-Pentylmalonodinitrile

3,220

0

1

CCCCCC(C#N)C#N

3.1.0

CCCCCC(C#N)C#N

2024.03.5

CCCCCC(C#N)C#N

20240905

[ "PM7" ]

n-Pentylmalonodinitrile H=32.45 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, 6, 6, 6, 7, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.528499960899353, 0, 0, 2.073699951171875, 0, 1.4347000122070312, 3.607800006866455, 0.013500000350177288, 1.426800012588501, 4.146900177001953, 0.003000000026077032, 2.859999895095825, 5.696000099182129, 0.03920000046491623, 2.867799997329712, 6.234799861907959, -1.204200029373169, 2.3396999835968018, 6.6570000648498535, -2.188499927520752, 1.9069000482559204, 6.1774001121521, 0.25780001282691956, 4.222400188446045, 6.553400039672852, 0.446399986743927, 5.298399925231934, -0.4016999900341034, -0.8827999830245972, 0.510200023651123, -0.40230000019073486, 0.885200023651123, 0.5048999786376953, -0.39640000462532043, -0.0031999999191612005, -1.0218000411987305, 1.905500054359436, 0.882099986076355, -0.5509999990463257, 1.9053000211715698, -0.8838000297546387, -0.5496000051498413, 1.6842000484466553, 0.8766000270843506, 1.9852999448776245, 1.7008999586105347, -0.8892999887466431, 1.9773999452590942, 3.97189998626709, 0.90420001745224, 0.8804000020027161, 3.9869000911712646, -0.8633000254631042, 0.8648999929428101, 3.7525999546051025, 0.8734999895095825, 3.4219000339508057, 3.7841999530792236, -0.8934999704360962, 3.401700019836426, 6.039100170135498, 0.9020000100135803, 2.210400104522705 ]

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

135.7708

null

NIST

kJ/mol

null

131.222792

kJ/mol

MOPAC_3221/PM7_reference

n-Perfluorobutane

3,221

0

1

FC(C(C(F)(F)F)(F)F)(C(F)(F)F)F

3.1.0

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

2024.03.5

C(C(C(F)(F)F)(F)F)(C(F)(F)F)(F)F

20240905

[ "PM7" ]

n-Perfluorobutane HR=NIST H=-515.3

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

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

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

[ 0, 0, 0, 1.569000005722046, 0, 0, 2.193700075149536, 0, 1.43340003490448, 3.746500015258789, 0.21930000185966492, 1.4414000511169434, 4.376800060272217, -0.6284999847412109, 0.6402999758720398, 4.269700050354004, 0.05909999832510948, 2.648099899291992, 4.080599784851074, 1.4384000301361084, 1.0422999858856201, 1.9048000574111938, -1.1471999883651733, 2.047100067138672, 1.6121000051498413, 0.9381999969482422, 2.180299997329712, 2.0078999996185303, 1.0544999837875366, -0.6866000294685364, -0.5023000240325928, -0.9614999890327454, 0.7620999813079834, -0.49869999289512634, 1.1420999765396118, 0.45190000534057617, 2.0123000144958496, -1.0544999837875366, -0.6833999752998352, -0.5009999871253967, -0.1785999983549118, -1.2134000062942505 ]

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

-2,156.0152

null

NIST

kJ/mol

null

-2,129.024216

kJ/mol

MOPAC_3222/PM7_reference

N-Phenylglycine

3,222

0

1

OC(=O)CNc1ccccc1

3.1.0

O=C(O)CNc1ccccc1

2024.03.5

C(C(=O)O)NC1=CC=CC=C1

20240905

[ "PM7" ]

N-Phenylglycine H=-64.2 HR=NIST

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

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

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

[ 0, 0, 0, 1.392699956893921, 0, 0, 2.1033999919891357, 0, 1.1966999769210815, 1.408400058746338, 0.0020000000949949026, 2.4154000282287598, 0, 0.00039999998989515007, 2.416800022125244, -0.6906999945640564, 0.002899999963119626, 1.211899995803833, 2.0687999725341797, 0.11739999800920486, 3.659899950027466, 3.406599998474121, -0.4519999921321869, 3.796799898147583, 3.355799913406372, -1.9407000541687012, 4.073699951171875, 4.546800136566162, -2.509999990463257, 3.767699956893921, 2.441699981689453, -2.580899953842163, 4.5157999992370605, -0.5467000007629395, -0.003100000089034438, -0.9384999871253967, 1.934399962425232, -0.0005000000237487257, -0.9455000162124634, 3.1886000633239746, 0.010400000028312206, 1.1729999780654907, -0.546500027179718, -0.004399999976158142, 3.3559000492095947, -1.7805999517440796, 0.002099999925121665, 1.214400053024292, 1.4778000116348267, -0.08219999819993973, 4.469699859619141, 4.036099910736084, -0.23680000007152557, 2.899600028991699, 3.922800064086914, 0.06030000001192093, 4.649700164794922, 4.575099945068359, -3.4874000549316406, 3.9244000911712646 ]

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

-268.6128

null

NIST

kJ/mol

null

-274.298856

kJ/mol

MOPAC_3223/PM7_reference

n-Propylamine

3,223

0

1

CCCN

3.1.0

CCCN

2024.03.5

CCCN

20240905

[ "GEO-OK", "PM7" ]

n-Propylamine H=-16.8 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.5266000032424927, 0, 0, 2.065000057220459, 0, 1.4456000328063965, -0.4027999937534332, 0.8848000168800354, 0.5063999891281128, -0.3977000117301941, -0.0012000000569969416, -1.0216000080108643, -0.40299999713897705, -0.8834999799728394, 0.5087000131607056, 1.9057999849319458, -0.8827999830245972, -0.546500027179718, 1.9055999517440796, 0.8830999732017517, -0.5462999939918518, 1.688599944114685, 0.8894000053405762, 1.996999979019165, 1.6898000240325928, -0.8899999856948853, 1.9967999458312988, 3.5374999046325684, 0.0006000000284984708, 1.5298999547958374, 3.9386000633239746, 0.8188999891281128, 1.1038999557495117, 3.939500093460083, -0.8162999749183655, 1.1018999814987183 ]

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

-70.2912

null

C&P1970

kJ/mol

null

-67.851928

kJ/mol

MOPAC_3224/PM7_reference

n-Propylmercuric chloride

3,224

0

1

CCC[Hg]Cl

3.1.0

CCC[Hg]Cl

2024.03.5

CCC[Hg]Cl

20240905

[ "PM7" ]

n-Propylmercuric chloride I=10.15 IR=BCTS1981

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

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

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

[ 0, 0, 0, 1.5343999862670898, 0, 0, 2.047600030899048, 0, 1.4422999620437622, 4.10890007019043, -0.0020000000949949026, 1.6104999780654907, 6.393700122833252, -0.003599999938160181, 1.7695000171661377, 1.6414999961853027, -0.8838000297546387, 1.9783999919891357, 1.6433000564575195, 0.8851000070571899, 1.9775999784469604, 1.892899990081787, -0.8853999972343445, -0.5615000128746033, 1.8932000398635864, 0.885200023651123, -0.5613999962806702, -0.3944000005722046, -0.003100000089034438, -1.0219999551773071, -0.40230000019073486, 0.8855999708175659, 0.5034000277519226, -0.4025000035762787, -0.8823999762535095, 0.5090000033378601 ]

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

null

10.15

null

BCTS1981

eV

null

-58.898168

kJ/mol

MOPAC_3225/PM7_reference

n-Tetradecylcyclopentane

3,225

0

1

CCCCCCCCCCCCCCC1CCCC1

3.1.0

CCCCCCCCCCCCCCC1CCCC1

2024.03.5

CCCCCCCCCCCCCCC1CCCC1

20240905

[ "INT", "PM7" ]

n-Tetradecylcyclopentane H=-89.48 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1, 6, 6, 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", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "H", "H", "H", "C", "C", "H", "H", "H", "H" ]

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-374.38432

null

NIST

kJ/mol

null

-387.216648

kJ/mol

MOPAC_3226/PM7_reference

n-Tridecylcyclohexane

3,226

0

1

CCCCCCCCCCCCCC1CCCCC1

3.1.0

CCCCCCCCCCCCCC1CCCCC1

2024.03.5

CCCCCCCCCCCCCC1CCCCC1

20240905

[ "INT", "PM7" ]

n-Tridecylcyclohexane H=-95.28 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 6, 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", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "H", "H", "H", "C", "H", "H", "C", "H", "H" ]

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

-398.65152

null

NIST

kJ/mol

null

-396.341952

kJ/mol

MOPAC_3227/PM7_reference

n-Tridecylcyclopentane

3,227

0

1

CCCCCCCCCCCCCC1CCCC1

3.1.0

CCCCCCCCCCCCCC1CCCC1

2024.03.5

CCCCCCCCCCCCCC1CCCC1

20240905

[ "PM7" ]

n-Tridecylcyclopentane H=-84.55 HR=NIST

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

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

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

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

-353.7572

null

NIST

kJ/mol

null

-365.91172

kJ/mol

MOPAC_3228/PM7_reference

n-Undecanenitrile

3,228

0

1

CCCCCCCCCCC#N

3.1.0

CCCCCCCCCCC#N

2024.03.5

CCCCCCCCCCC#N

20240905

[ "PM7" ]

n-Undecanenitrile H=-27.1 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 ]

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

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

[ 0, 0, 0, 1.5341999530792236, 0, 0, 2.0766000747680664, 0, 1.4349000453948975, 3.6108999252319336, 0.0007999999797903001, 1.4313000440597534, 4.151199817657471, -0.0012000000569969416, 2.865299940109253, 5.689799785614014, 0, 2.860100030899048, 6.203000068664551, -0.0044999998062849045, 4.210100173950195, 6.614799976348877, -0.008299999870359898, 5.290999889373779, -0.37940001487731934, -0.8816999793052673, 0.5496000051498413, -0.37950000166893005, 0.8833000063896179, 0.5465999841690063, 1.9118000268936157, -0.8823000192642212, -0.5493999719619751, 1.9112999439239502, 0.8830000162124634, -0.548799991607666, 1.6965999603271484, -0.8828999996185303, 1.9823999404907227, 1.6962000131607056, 0.8830000162124634, 1.982100009918213, 3.9858999252319336, -0.8810999989509583, 0.8784000277519226, 3.984600067138672, 0.8855999708175659, 0.8817999958992004, 3.773099899291992, -0.885200023651123, 3.414900064468384, 3.772200107574463, 0.8810999989509583, 3.4173998832702637, 6.069900035858154, -0.8847000002861023, 2.2953999042510986, 6.0690999031066895, 0.8895999789237976, 2.3024001121520996, -0.5418999791145325, -0.0013000000035390258, -1.434999942779541, -2.075900077819824, -0.00139999995008111, -1.4349000453948975, -2.6201999187469482, -0.00279999990016222, -2.869800090789795, -4.148900032043457, -0.0034000000450760126, -2.8726000785827637, -0.16300000250339508, -0.883899986743927, -1.9829000234603882, -0.16380000114440918, 0.8813999891281128, -1.9837000370025635, -2.455899953842163, -0.8827999830245972, -0.8859000205993652, -2.4556000232696533, 0.8816999793052673, -0.8881999850273132, -2.240499973297119, -0.8853999972343445, -3.4179999828338623, -2.24180006980896, 0.8801000118255615, -3.418800115585327, -4.55019998550415, -0.8863000273704529, -2.3626999855041504, -4.550600051879883, 0.8812999725341797, -2.3661999702453613, -4.543799877166748, -0.0052999998442828655, -3.8945000171661377 ]

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

-113.3864

null

NIST

kJ/mol

null

-113.398952

kJ/mol

MOPAC_3229/PM7_reference

n-Undecylcyclopentane

3,229

0

1

CCCCCCCCCCCC1CCCC1

3.1.0

CCCCCCCCCCCC1CCCC1

2024.03.5

CCCCCCCCCCCC1CCCC1

20240905

[ "INT", "PM7" ]

n-Undecylcyclopentane H=-74.7 HR=NIST

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

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

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

[ 0, 0, 0, 1.5418000221252441, 0, 0, 1.9977999925613403, 0, 1.4709999561309814, 0.7440999746322632, -0.30959999561309814, 2.316200017929077, -0.4408999979496002, 0.1850000023841858, 1.4610999822616577, 0.7700999975204468, 0.3700999915599823, 3.68969988822937, 1.8336999416351318, -0.2565999925136566, 4.600299835205078, 1.8590999841690063, 0.4440999925136566, 5.964600086212158, 2.9282000064849854, -0.17790000140666962, 6.872099876403809, 2.956899881362915, 0.5246000289916992, 8.235400199890137, 4.0346999168396, -0.08829999715089798, 9.138699531555176, 4.064499855041504, 0.6161999702453613, 10.50100040435791, 5.144199848175049, 0.00570000009611249, 11.403599739074707, 5.1768999099731445, 0.7135000228881836, 12.764100074768066, 6.255899906158447, 0.10379999876022339, 13.66919994354248, 6.292300224304199, 0.8094000220298767, 15.024900436401367, -0.4018999934196472, 0.7975999712944031, -0.6431999802589417, -0.3871000111103058, -0.9491000175476074, -0.4059999883174896, 1.9364999532699585, 0.8801000118255615, -0.5317999720573425, 1.931399941444397, -0.8817999958992004, -0.5333999991416931, 2.4207000732421875, 0.98089998960495, 1.7451000213623047, 2.7922000885009766, -0.7397000193595886, 1.6496000289916992, 0.6593999862670898, -1.4113999605178833, 2.453000068664551, -1.3623000383377075, -0.37130001187324524, 1.6861000061035156, -0.6571000218391418, 1.246399998664856, 1.6684000492095947, -0.22599999606609344, 0.2858000099658966, 4.164400100708008, 0.9581000208854675, 1.4539999961853027, 3.5761001110076904, 1.6324000358581543, -1.3358999490737915, 4.731200218200684, 2.8282999992370605, -0.1891999989748001, 4.121200084686279, 0.8658999800682068, 0.3732999861240387, 6.445400238037109, 2.0566000938415527, 1.5240999460220337, 5.8317999839782715, 2.7298998832702637, -1.2574000358581543, 7.00629997253418, 3.920799970626831, -0.1088000014424324, 6.389400005340576, 1.9667999744415283, 0.44760000705718994, 8.72189998626709, 3.1458001136779785, 1.6058000326156616, 8.100500106811523, 3.8447999954223633, -1.169100046157837, 9.275300025939941, 5.024600028991699, -0.01269999984651804, 8.651599884033203, 3.075200080871582, 0.5389999747276306, 10.989100456237793, 4.252200126647949, 1.6973999738693237, 10.364299774169922, 4.954500198364258, -1.0746999979019165, 11.54319953918457, 6.1331000328063965, 0.07999999821186066, 10.914199829101562, 4.188199996948242, 0.6403999924659729, 13.253700256347656, 5.367000102996826, 1.7939000129699707, 12.625399589538574, 6.064700126647949, -0.9765999913215637, 13.810400009155273, 7.245100021362305, 0.1753000020980835, 13.179100036621094, 5.332399845123291, 0.7245000004768372, 15.546299934387207, 6.514500141143799, 1.8767000436782837, 14.914899826049805, 7.060500144958496, 0.3783999979496002, 15.676300048828125 ]

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

-312.5448

null

NIST

kJ/mol

null

-323.188896

kJ/mol

MOPAC_3230/PM7_reference

N=N-CH2-

3,230

0

1

[N]1[N]C1

3.1.0

C1[N-][N-]1

2024.03.5

C1[N][N]1

20240905

[ "PM7" ]

N=N-CH2- DR=NLM1967 HR=BCGH1969 D=1.59 H=79

[ 1, 2, 3, 4, 5 ]

[ 7, 7, 6, 1, 1 ]

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

[ 0, 0, 0, 1.2384999990463257, 0, 0, 0.6190999746322632, 0, 1.3639999628067017, 0.6197999715805054, 0.9124000072479248, 1.9593000411987305, 0.6197999715805054, -0.9121999740600586, 1.9595999717712402 ]

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

330.536

null

BCGH1969

kJ/mol

null

1.59

NLM1967

D

392.75208

kJ/mol

MOPAC_3231/PM7_reference

Na(+)(H2O)2

3,231

1

O.O.[Na+]

3.1.0

O.O.[NaH2-]

2024.03.5

O.O.[Na]

20240905

[ "CHARGE=1", "PM7" ]

Na(+)(H2O)2 H=-1.4 HR=PW91D

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

[ 11, 8, 8, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3963000774383545, 0, 0, -2.395699977874756, 0, -0.05270000174641609, 2.983099937438965, -0.43529999256134033, 0.6334999799728394, 2.9784998893737793, 0.43290001153945923, -0.6394000053405762, -2.9976999759674072, 0.3630000054836273, 0.6115000247955322, -2.9625000953674316, -0.36320000886917114, -0.746999979019165 ]

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

-5.8576

null

PW91D

kJ/mol

null

18.706664

kJ/mol

MOPAC_3232/PM7_reference

Na(+)(H2O)3

3,232

1

O.O.O.[Na+]

3.1.0

O.O.O.[NaH2-]

2024.03.5

O.O.O.[Na]

20240905

[ "CHARGE=1", "PM7" ]

Na(+)(H2O)3 H=-68.9 HR=PW91D

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

[ 11, 8, 8, 8, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.4667999744415283, 0, 0, -1.2161999940872192, 0, -2.149899959564209, -1.2684999704360962, 0.01899999938905239, 2.118299961090088, 3.0494000911712646, -0.4221999943256378, 0.6414999961853027, 3.050100088119507, 0.42250001430511475, -0.6406999826431274, -2.0183000564575195, 0.48890000581741333, -2.366300106048584, -0.9914000034332275, -0.49380001425743103, -2.946700096130371, -2.064300060272217, -0.48429998755455017, 2.324399948120117, -1.0699000358581543, 0.5260000228881836, 2.9137001037597656 ]

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

-288.2776

null

PW91D

kJ/mol

null

-281.173168

kJ/mol

MOPAC_3233/PM7_reference

Na(+)(H2O)4

3,233

1

O.O.O.O.[Na+]

3.1.0

O.O.O.O.[NaH2-]

2024.03.5

O.O.O.O.[Na]

20240905

[ "CHARGE=1", "PM7" ]

Na(+)(H2O)4 H=-132.0 HR=PW91D

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

[ 11, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.5223000049591064, 0, 0, -0.7924000024795532, 0, -2.4065001010894775, -0.8870999813079834, -2.114799976348877, 1.0882999897003174, -0.8640000224113464, 1.9502999782562256, 1.3738000392913818, 3.1034998893737793, 0.35499998927116394, 0.6797000169754028, 3.1031999588012695, -0.32330000400543213, -0.6955999732017517, -0.8123000264167786, 0.7379999756813049, -3.0232999324798584, -1.155400037765503, -0.7498000264167786, -2.8882999420166016, -1.794100046157837, -2.2969000339508057, 1.3518999814987183, -0.3840000033378601, -2.8980000019073486, 1.3316999673843384, -0.9556999802589417, 1.9866000413894653, 2.3310000896453857, -1.1789000034332275, 2.800600051879883, 1.0520000457763672 ]

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

-552.288

null

PW91D

kJ/mol

null

-570.023976

kJ/mol

MOPAC_3234/PM7_reference

Na(+)(H2O)6

3,234

1

O.O.O.O.O.O.[Na+]

3.1.0

O.O.O.O.O.O.[NaH2-]

2024.03.5

O.O.O.O.O.O.[Na]

20240905

[ "CHARGE=1", "PM7" ]

Na(+)(H2O)6 H=-251.8 HR=PW91D

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

[ 11, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 8, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.716200113296509, 0, 0, 1.3753000497817993, 0, -2.341599941253662, 1.347000002861023, 2.1951000690460205, -0.7818999886512756, -1.47160005569458, -0.3160000145435333, 2.2495999336242676, -1.7295000553131104, -2.0917000770568848, 0.2409999966621399, 2.8708999156951904, 0.9557999968528748, -0.03999999910593033, 2.234299898147583, -0.3075999915599823, -2.0139000415802, 1.257099986076355, 3.1489999294281006, -0.7570000290870667, -1.395400047302246, -0.16189999878406525, 3.1937999725341797, -1.8112000226974487, -3.006200075149536, -0.03629999980330467, -2.6440999507904053, 0.4165000021457672, -0.06449999660253525, -3.2737998962402344, 0.9911999702453613, -0.5049999952316284, 1.2962000370025635, -0.32829999923706055, -3.2400999069213867, -2.9351999759674072, -0.492900013923645, -0.2363000065088272, -1.8509000539779663, -2.0836000442504883, 1.2022000551223755, -2.266900062561035, 0.1581999957561493, 1.9615000486373901, 3.4439001083374023, -0.3691999912261963, 0.5054000020027161, 1.493899941444397, 1.9537999629974365, -1.7086000442504883 ]

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

-1,053.5312

null

PW91D

kJ/mol

null

-1,121.885208

kJ/mol

MOPAC_3235/PM7_reference

NaBO2

3,235

0

1

[O][B]O[Na]

3.1.0

[O-][BH2-]O[Na]

2024.03.5

[B]([O])O[Na]

20240905

[ "PM7" ]

NaBO2 H=-153.4 HR=PFHD1982 I=9.2 IR=RDSH1977

[ 1, 2, 3, 4 ]

[ 11, 8, 5, 8 ]

[ "Na", "O", "B", "O" ]

[ 0, 0, 0, 2.037600040435791, 0, 0, 3.3076000213623047, -0.023900000378489494, 0, 4.513199806213379, -0.04749999940395355, 0 ]

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

-641.8256

null

PFHD1982

kJ/mol

9.2

null

RDSH1977

eV

null

-593.391616

kJ/mol

MOPAC_3236/PM7_reference

NaCrO4(-)

3,236

-1

1

[Na]O[Cr]([O])([O])[O-]

3.1.0

[O-][Cr]([O-])([O-])O[Na]

2024.03.5

[O][Cr]([O])([O])O[Na]

20240905

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

NaCrO4(-) H=-229.9 HR=NIST

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

[ 8, 24, 8, 8, 8, 11 ]

[ "O", "Cr", "O", "O", "O", "Na" ]

[ 0, 0, 0, 1.6229000091552734, 0, 0, 2.183199882507324, 0, 1.5228999853134155, 2.1689000129699707, 1.4242000579833984, -0.7908999919891357, 2.183300018310547, -1.2928999662399292, -0.8047000169754028, 2.8171000480651855, 3.098299980163574, -1.7204999923706055 ]

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

-961.9016

null

NIST

kJ/mol

null

-936.278784

kJ/mol

MOPAC_3237/PM7_reference

NaHCO3.(H2O)2

3,237

0

1

OC(=O)O[Na].O.O

3.1.0

O.O.O=C(O)O[Na]

2024.03.5

C(=O)(O)O[Na].O.O

20240905

[ "PM7" ]

NaHCO3.(H2O)2 H=-290.4 HR=PW91D

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

[ 11, 8, 6, 8, 8, 8, 1, 1, 8, 1, 1, 1 ]

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

[ 0, 0, 0, 3.434799909591675, 0, 0, 0.6269000172615051, 0, -2.7095999717712402, -0.6039000153541565, -0.018200000748038292, -2.638400077819824, 1.4265999794006348, 0.0032999999821186066, -1.7204999923706055, -2.404599905014038, 0.19200000166893005, -0.6833999752998352, 3.231300115585327, -0.7245000004768372, -0.6018999814987183, 3.2516000270843506, 0.7718999981880188, -0.5457000136375427, 1.1990000009536743, 0.00800000037997961, -3.9486000537872314, -3.2841999530792236, -0.1679999977350235, -0.6733999848365784, -2.11680006980896, 0.18440000712871552, -1.625100016593933, 2.1856000423431396, -0.009700000286102295, -3.8877999782562256 ]

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

-1,215.0336

null

PW91D

kJ/mol

null

-1,229.317776

kJ/mol

MOPAC_3238/PM7_reference

NaNO3.(H2O)2

3,238

0

1

[Na]ON(=O)=O.O.O

3.1.0

O.O.O=[N+2](=O)O[Na]

2024.03.5

N(=O)(=O)O[Na].O.O

20240905

[ "PM7" ]

NaNO3.(H2O)2 H=-194.0 HR=PW91D

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

[ 11, 8, 7, 8, 8, 1, 1, 8, 1, 1, 8 ]

[ "Na", "O", "N", "O", "O", "H", "H", "O", "H", "H", "O" ]

[ 0, 0, 0, 2.706700086593628, 0, 0, 2.6054999828338623, 0, 1.253000020980835, 1.4531999826431274, 0.2526000142097473, 1.7404999732971191, 1.260200023651123, 1.4292000532150269, -1.719099998474121, -0.10980000346899033, -2.3519999980926514, 2.084399938583374, -0.0044999998062849045, -0.9606000185012817, 2.687000036239624, 3.544600009918213, -0.22190000116825104, 1.9852999448776245, 1.5289000272750854, 1.3487999439239502, -2.6308999061584473, 2.0732998847961426, 1.2711000442504883, -1.193600058555603, -0.5044999718666077, -1.4781999588012695, 2.021699905395508 ]

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

-811.696

null

PW91D

kJ/mol

null

-803.93468

kJ/mol

MOPAC_3239/PM7_reference

NaOH.(H2O)2

3,239

0

1

O[Na].O.O

3.1.0

O.O.O[Na]

2024.03.5

O.O.O[Na]

20240905

[ "PM7" ]

NaOH.(H2O)2 H=-171.1 HR=PW91D

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

[ 11, 8, 8, 8, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.706700086593628, 0, 0, -2.1447999477386475, 0, -1.5693000555038452, 1.017300009727478, 0.039400000125169754, 1.8246999979019165, 2.3940999507904053, 0.01979999989271164, 0.9765999913215637, 3.6389000415802, -0.020800000056624413, -0.03220000118017197, -3.0525999069213867, 0.062300000339746475, -1.2653000354766846, -2.1970999240875244, -0.05400000140070915, -2.5251998901367188, 0.9746999740600586, 0.2720000147819519, 2.6814000606536865 ]

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

-715.8824

null

PW91D

kJ/mol

null

-754.39612

kJ/mol

MOPAC_3240/PM7_reference

NaOH.H2O

3,240

0

1

O[Na].O

3.1.0

O.O[Na]

2024.03.5

O.O[Na]

20240905

[ "PM7" ]

NaOH.H2O H=-96.1 HR=PW91D

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

[ 11, 8, 8, 1, 1, 1 ]

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

[ 0, 0, 0, 2.025399923324585, 0, 0, -2.703900098800659, 0, -0.010599999688565731, 2.8935000896453857, -0.0019000000320374966, 0.03880000114440918, -3.287400007247925, 0.5250999927520752, 0.5393999814987183, -3.2774999141693115, -0.5281999707221985, -0.5680999755859375 ]

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

-402.0824

null

PW91D

kJ/mol

null

-459.386464

kJ/mol

MOPAC_3241/PM7_reference

Naphthalene

3,241

0

1

c1ccc2c(c1)cccc2

3.1.0

c1ccc2ccccc2c1

2024.03.5

C1=CC=C2C=CC=CC2=C1

20240905

[ "SYMMETRY", "PM7" ]

Naphthalene I=8.15 IR=LLNBS82 H=36.05,0.25 HR=C&P1970 S=79.61 CP=31.52

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

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

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

[ 0, 0, 0, 1.4119000434875488, 0, 0, 2.1075000762939453, 0, 1.2408000230789185, -0.6955999732017517, 0, 1.2408000230789185, 2.1075000762939453, 0, -1.2408000230789185, -0.6955999732017517, 0, -1.2408000230789185, -0.003000000026077032, 0, 2.423799991607666, -0.003000000026077032, 0, -2.423799991607666, 1.4149999618530273, 0, 2.423799991607666, 1.4149999618530273, 0, -2.423799991607666, -1.7839000225067139, 0, 1.2297999858856201, -1.7839000225067139, 0, -1.2297999858856201, 3.1958999633789062, 0, 1.2297999858856201, 3.1958999633789062, 0, -1.2297999858856201, -0.5275999903678894, 0, -3.377500057220459, -0.5275999903678894, 0, 3.377500057220459, 1.9394999742507935, 0, 3.377500057220459, 1.9394999742507935, 0, -3.377500057220459 ]

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

150.8332

1.046

C&P1970

kJ/mol

8.15

null

LLNBS82

eV

333.08824

J/mol/K

131.87968

J/mol/K

null

166.16756

kJ/mol

MOPAC_3242/PM7_reference

Nb(II)(H2O)6

3,242

2

4

O.O.O.O.O.O.[Nb+2]

3.1.0

O.O.O.O.O.O.[Nb]

2024.03.5

O.O.O.O.O.O.[Nb]

20240905

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

Nb(II)(H2O)6 H=72.9 HR=PW91D

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

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

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

[ 0, 0, 0, 2.206700086593628, 0, 0, 0.8068000078201294, 0, -2.05649995803833, -0.8256000280380249, -1.9776999950408936, 0.550599992275238, -0.8080999851226807, -0.0010999999940395355, 2.0539000034332275, 0.8169999718666077, 1.9775999784469604, -0.5541999936103821, -2.207900047302246, 0.0013000000035390258, -0.0005000000237487257, 2.7913999557495117, -0.7770000100135803, 0.2134999930858612, 2.8129000663757324, 0.7753999829292297, 0.15729999542236328, -2.8008999824523926, 0.771399974822998, -0.2150000035762787, -2.807499885559082, -0.7810999751091003, -0.15199999511241913, -0.9226999878883362, -2.350600004196167, 1.4701000452041626, -0.7789000272750854, -2.7992000579833984, -0.010700000450015068, 0.916700005531311, 2.352400064468384, -1.472100019454956, 0.8108999729156494, 2.795099973678589, 0.013700000010430813, 1.688099980354309, -0.35519999265670776, -2.3580000400543213, 0.26489999890327454, -0.031599998474121094, -2.8915998935699463, -1.6978000402450562, 0.3319000005722046, 2.3559999465942383, -0.26600000262260437, 0.042899999767541885, 2.8887999057769775 ]

[ 2, 9, 1, 2, 8, 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 ]

305.0136

null

PW91D

kJ/mol

null

387.911192

kJ/mol

MOPAC_3243/PM7_reference

Nb(II)(NH3)6

3,243

2

[NH3][Nb+2]([NH3])([NH3])([NH3])([NH3])[NH3]

3.1.0

[NH3+][Nb]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]

2024.03.5

[NH3][Nb]([NH3])([NH3])([NH3])([NH3])[NH3]

20240905

[ "CHARGE=2", "UHF", "RELSCF=50", "PM7" ]

Nb(II)(NH3)6 H=284.6 HR=PW91D

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

[ 41, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Nb", "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, 2.3598999977111816, 0, 0, 0.534600019454956, 0, -2.286799907684326, -2.365600109100342, 0.04039999842643738, -0.019600000232458115, -0.5809000134468079, -0.09109999984502792, 2.277600049972534, 0.5214999914169312, -2.2523999214172363, -0.4632999897003174, 0.7702000141143799, -2.7516000270843506, 0.40610000491142273, 1.282099962234497, -2.4677999019622803, -1.121399998664856, 0.26579999923706055, -0.06530000269412994, 2.868299961090088, -1.0429999828338623, -0.9858999848365784, 2.5076000690460205, -2.7183001041412354, 0.45019999146461487, -0.8973000049591064, -2.738300085067749, -0.9205999970436096, -0.00009999999747378752, 0.4426000118255615, 0.9560999870300293, -2.669100046157837, -0.13019999861717224, -0.5724999904632568, -2.83240008354187, 2.7676000595092773, 0.7150999903678894, -0.6194000244140625, 2.850100040435791, -0.8730999827384949, -0.23229999840259552, -0.5004000067710876, 2.234999895095825, 0.5135999917984009, -1.440999984741211, 2.473299980163574, 0.8568000197410583, -0.3716999888420105, 2.821700096130371, -0.3280999958515167, 2.6909000873565674, 0.2451000064611435, 0.9466999769210815, 1.4677000045776367, -0.3151000142097473, -2.585200071334839, -2.8675999641418457, 0.5351999998092651, 0.7278000116348267, -1.197700023651123, 0.635200023651123, 2.6654000282287598, -0.302700012922287, -2.749799966812134, -0.8359000086784363, 0.15000000596046448, 2.624799966812134, 1.2152999639511108 ]

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

1,190.7664

null

PW91D

kJ/mol

null

1,505.717

kJ/mol

MOPAC_3244/PM7_reference

Nb(IV)Br6 2T2g

3,244

-2

2

Br[Nb-2](Br)(Br)(Br)(Br)Br

3.1.0

Br[Nb](Br)(Br)(Br)(Br)Br

2024.03.5

Br[Nb](Br)(Br)(Br)(Br)Br

20240905

[ "ALLVECS", "MECI", "SHIFT=80", "SYMMETRY", "CHARGE=-2", "OPEN(1,9)", "PULAY", "PM7" ]

Nb(IV)Br6 2T2g ROOT=1,2,T2G H=0 HR=GS

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

[ 41, 35, 35, 35, 35, 35, 35 ]

[ "Nb", "Br", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.5757999420166016, 0, 0, 0, 0, -2.5757999420166016, 0, 0, 2.5757999420166016, -2.5757999420166016, 0, 0, 0, -2.5757999420166016, 0, 0, 2.5757999420166016, 0 ]

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

0

null

GS

kJ/mol

null

-930.421184

kJ/mol

MOPAC_3245/PM7_reference

Nb6Br12, dication

3,245

2

1

Br[Nb]([Nb]([Nb](Br)(Br)Br)(Br)(Br)Br)[Nb][Nb]([Nb+2](Br)(Br)Br)(Br)Br

3.1.0

Br[Nb]([Nb][Nb](Br)(Br)[Nb](Br)(Br)Br)[Nb](Br)(Br)(Br)[Nb](Br)(Br)Br

2024.03.5

Br[Nb]([Nb][Nb](Br)(Br)[Nb](Br)(Br)Br)[Nb](Br)(Br)(Br)[Nb](Br)(Br)Br

20240905

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

Nb6Br12, dication H=87.5 HR=PW91D

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

[ 41, 41, 41, 41, 41, 41, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]

[ "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 3.024199962615967, 0, 0, 3.024199962615967, 0, 3.0218000411987305, 0.0013000000035390258, -0.0012000000569969416, 3.0234999656677246, 1.5117000341415405, 2.1370999813079834, 1.5113999843597412, 1.5127999782562256, -2.1380999088287354, 1.510599970817566, 3.3664000034332275, 2.624000072479248, -0.3440000116825104, -0.34529998898506165, 2.6221001148223877, 3.365600109100342, -0.3418000042438507, -2.624500036239624, 3.3668999671936035, 3.3668999671936035, -2.6236000061035156, -0.3458999991416931, 3.3680999279022217, 2.623800039291382, 3.3654000759124756, 3.3671998977661133, -2.624300003051758, 3.3666999340057373, -0.3409000039100647, -2.624500036239624, -0.34540000557899475, -0.3458000123500824, 2.6222000122070312, -0.34290000796318054, 5.223800182342529, -0.002199999988079071, 1.5092999935150146, 1.5125000476837158, 0.0017000000225380063, 5.2220001220703125, -2.1981000900268555, -0.005900000222027302, 1.5116000175476074, 1.5111000537872314, 0.002099999925121665, -2.1989998817443848 ]

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

366.1

null

PW91D

kJ/mol

null

371.196112

kJ/mol

MOPAC_3246/PM7_reference

Nb6Cl12, dication

3,246

2

1

Cl[Nb](Cl)(Cl)Cl.Cl[Nb]([Nb]([Nb][Nb]([Nb+2](Cl)Cl)(Cl)Cl)(Cl)Cl)Cl

3.1.0

Cl[Nb](Cl)(Cl)Cl.Cl[Nb](Cl)[Nb](Cl)(Cl)[Nb][Nb](Cl)(Cl)[Nb](Cl)Cl

2024.03.5

Cl[Nb](Cl)[Nb](Cl)(Cl)[Nb][Nb](Cl)(Cl)[Nb](Cl)Cl.Cl[Nb](Cl)(Cl)Cl

20240905

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

Nb6Cl12, dication H=-4.5 HR=PW91D

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

[ 41, 41, 41, 41, 41, 41, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]

[ "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.979300022125244, 0, 0, 3.1257998943328857, 0, 2.9744999408721924, 0.07370000332593918, 0.0019000000320374966, 3.0573999881744385, 1.562399983406067, 2.155900001525879, 1.4839999675750732, 1.5640000104904175, -2.1563000679016113, 1.4872000217437744, 3.706700086593628, 2.4316999912261963, 0.21770000457763672, -0.2425999939441681, 2.410799980163574, 3.296299934387207, -0.15600000321865082, -2.4110000133514404, 3.3740999698638916, 2.7388999462127686, -2.4339001178741455, -0.7074999809265137, 3.200000047683716, 2.433000087738037, 3.3966000080108643, 3.1602001190185547, -2.5058999061584473, 3.3403000831604004, -0.4196000099182129, -2.43530011177063, -0.05869999900460243, -0.367000013589859, 2.506200075149536, -0.017999999225139618, 4.981599807739258, -0.6582000255584717, 1.4254000186920166, 1.5484999418258667, 0.054099999368190765, 5.002500057220459, -1.94159996509552, -0.054099999368190765, 1.6756000518798828, 1.4536000490188599, 0.6507999897003174, -1.9315999746322632 ]

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

-18.828

null

PW91D

kJ/mol

null

184.376328

kJ/mol

MOPAC_3247/PM7_reference

NClF2

3,247

0

1

FN(Cl)F

3.1.0

FN(F)Cl

2024.03.5

N(F)(F)Cl

20240905

[ "PM7" ]

NClF2 H=4.4 HR=WHSMC03

[ 1, 2, 3, 4 ]

[ 7, 9, 9, 17 ]

[ "N", "F", "F", "Cl" ]

[ 0, 0, 0, 1.36899995803833, 0, 0, -0.24320000410079956, 0, -1.3472000360488892, -0.451200008392334, -1.6013000011444092, 0.5400999784469604 ]

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

18.4096

null

WHSMC03

kJ/mol

null

7.167192

kJ/mol

MOPAC_3248/PM7_reference

NCO

3,248

0

2

[O]C#N

3.1.0

N#C[O-]

2024.03.5

C(#N)[O]

20240905

[ "PM7" ]

NCO H=38.1 HR=JANAF86

[ 1, 2, 3 ]

[ 7, 6, 8 ]

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

[ 0, 0, 0, 1.2279000282287598, 0, 0, 2.414599895477295, 0, 0 ]

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

159.4104

null

JANAF86

kJ/mol

null

140.097056

kJ/mol

MOPAC_3249/PM7_reference

Neon, atom

3,249

0

1

[Ne]

3.1.0

[Ne]

2024.03.5

[Ne]

20240905

[ "PM7" ]

Neon, atom H=0.00 HR=CRC

[ 1 ]

[ 10 ]

[ "Ne" ]

[ 0, 0, 0 ]

[]

0

null

CRC

kJ/mol

null

0

kJ/mol

MOPAC_3250/PM7_reference

Neopentane

3,250

0

1

CC(C)(C)C

3.1.0

CC(C)(C)C

2024.03.5

CC(C)(C)C

20240905

[ "SYMMETRY", "PM7" ]

Neopentane HR=C&P1970 I=11.3 H=-40.3 IR=MS1972

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

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

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

[ 0, 0, 0, 1.5372999906539917, 0, 0, 2.0497000217437744, 0, 1.4493999481201172, 3.1438000202178955, -0.0008999999845400453, 1.4845000505447388, 2.049799919128418, -1.2551000118255615, -0.7247999906539917, 2.0497000217437744, 1.2553000450134277, -0.7246999740600586, 1.700700044631958, -0.8826000094413757, 1.9946999549865723, 1.7024999856948853, 0.8837000131607056, 1.9940999746322632, -0.3977999985218048, -0.0010000000474974513, -1.0197999477386475, -0.3977999985218048, 0.8837000131607056, 0.508899986743927, -0.3977999985218048, -0.8826000094413757, 0.5108000040054321, 1.701300024986267, -2.1686999797821045, -0.23280000686645508, 3.1438000202178955, -1.2856999635696411, -0.7419999837875366, 1.7021000385284424, -1.2851999998092651, -1.7621999979019165, 1.7009999752044678, 2.168800115585327, -0.23260000348091125, 1.7019000053405762, 1.2854000329971313, -1.7620999813079834, 3.143699884414673, 1.2860000133514404, -0.7418000102043152 ]

[ 1, 9, 1, 1, 2, 1, 1, 10, 1, 1, 11, 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, 16, 1, 6, 17, 1, 6, 15, 1 ]

-168.6152

null

C&P1970

kJ/mol

11.3

null

MS1972

eV

null

-148.649152

kJ/mol

MOPAC_3251/PM7_reference

NF2.

3,251

0

2

F[N]F

3.1.0

F[N-]F

2024.03.5

[N](F)F

20240905

[ "PM7" ]

NF2. H=10.1 HR=JANAF86

[ 1, 2, 3 ]

[ 9, 7, 9 ]

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

[ 0, 0, 0, 1.3395999670028687, 0, 0, 1.6262999773025513, 0, 1.308500051498413 ]

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

42.2584

null

JANAF86

kJ/mol

null

75.621616

kJ/mol

MOPAC_3252/PM7_reference

Ni(II)(N2S2H)2

3,252

0

3

S1[N]S[Ni]2(N1)S[N]SN2

3.1.0

[N-]1SN[Ni]2(NS[N-]S2)S1

2024.03.5

N1S[N]S[Ni]12NS[N]S2

20240905

[ "UHF", "TRIPLET", "XYZ", "PULAY", "PM7" ]

Ni(II)(N2S2H)2 H=95.3 HR=PW91D

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

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

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

[ 0.00009999999747378752, -0.0017999999690800905, 0.027899999171495438, 2.126300096511841, -0.02239999920129776, 0.05999999865889549, 2.5587000846862793, 1.5500999689102173, 0.009600000455975533, 1.4673000574111938, 2.8717000484466553, -0.08609999716281891, -0.02879999950528145, 2.117799997329712, -0.008899999782443047, -0.8375999927520752, 2.7239999771118164, -0.09510000050067902, -2.1189000606536865, 0.001500000013038516, -0.06769999861717224, -2.5471999645233154, -1.5662000179290771, 0.015599999576807022, -1.4603999853134155, -2.8736000061035156, 0.13529999554157257, 0.026100000366568565, -2.1194000244140625, 0.25279998779296875, 0.8356999754905701, -2.7190001010894775, 0.3068000078201294 ]

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

398.7352

null

PW91D

kJ/mol

null

784.822168

kJ/mol

MOPAC_3253/PM7_reference

Ni(CO)3NO

3,253

0

2

[C]O[Ni](O[N])([C][O])[C][O]

3.1.0

[C-3]O[Ni]([C-2][O-])([C-2][O-])O[N-2]

2024.03.5

[C]O[Ni]([C][O])([C][O])O[N]

20240905

[ "UHF", "XYZ", "PM7" ]

Ni(CO)3NO H=-89.0 HR=PW91D

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

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

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

[ 0.19380000233650208, -0.037300001829862595, 0.10679999738931656, 1.9900000095367432, -0.25769999623298645, -0.09109999984502792, 3.115600109100342, -0.429500013589859, -0.2101999968290329, -1.020799994468689, -0.6208999752998352, -1.1683000326156616, -0.1362999975681305, -0.02070000022649765, -1.6363999843597412, -0.6615999937057495, -1.1090999841690063, 1.3025000095367432, -1.2295000553131104, -1.7380000352859497, 2.0743000507354736, 0.44110000133514404, 1.9250999689102173, 0.41029998660087585, -0.5601999759674072, 1.4500999450683594, 0.7678999900817871 ]

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

-372.376

null

PW91D

kJ/mol

null

-584.032008

kJ/mol

MOPAC_3254/PM7_reference

Ni(CO)4

3,254

0

1

[O][C][Ni]([C][O])([C][O])[C][O]

3.1.0

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

2024.03.5

[C]([O])[Ni]([C][O])([C][O])[C][O]

20240905

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

Ni(CO)4 HR=NIST H=-143.8

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

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

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

[ 0, 0, 0, 1.8532999753952026, 0, 0, -0.6177999973297119, 0, -1.7473000288009644, -0.6177999973297119, -1.513200044631958, 0.8737000226974487, -0.6177999973297119, 1.513200044631958, 0.8737000226974487, 3.000699996948242, 0, 0, -1.0002000331878662, 0, -2.8290998935699463, -1.0002000331878662, -2.450000047683716, 1.4144999980926514, -1.0002000331878662, 2.450000047683716, 1.4144999980926514 ]

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

-601.6592

null

NIST

kJ/mol

null

-620.939072

kJ/mol

MOPAC_3255/PM7_reference

Ni(II)(H2O)6

3,255

2

3

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

3.1.0

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

2024.03.5

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

20240905

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

Ni(II)(H2O)6 H=55.7 HR=PW91D

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

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

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

[ 0, 0, 0, 1.876099944114685, 0, 0, 0.03220000118017197, 0, -1.8766000270843506, -0.017899999395012856, -1.8747999668121338, 0.03889999911189079, 0.004699999932199717, 0.03240000084042549, 1.875499963760376, -0.004100000020116568, 1.8769999742507935, -0.035599999129772186, -1.8752000331878662, -0.01730000041425228, 0.014800000004470348, 2.230799913406372, 0.9437000155448914, -0.04490000009536743, 2.2339000701904297, -0.267300009727478, 0.9038000106811523, -2.260499954223633, 0.23749999701976776, -0.8794000148773193, -2.220400094985962, -0.9635000228881836, 0.08150000125169754, 0.8555999994277954, -2.2518999576568604, -0.29190000891685486, 0.004699999932199717, -2.209700107574463, 0.9904999732971191, -0.9160000085830688, 2.233599901199341, 0.20430000126361847, 0.05550000071525574, 2.2070000171661377, -0.9882000088691711, -0.3075999915599823, -0.8669000267982483, -2.257499933242798, 0.9796000123023987, -0.023900000378489494, -2.2219998836517334, 0.26440000534057617, 0.9445000290870667, 2.218100070953369, -0.9381999969482422, -0.013500000350177288, 2.232800006866455 ]

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

233.0488

null

PW91D

kJ/mol

null

50.789576

kJ/mol

MOPAC_3256/PM7_reference

Ni(II)(H2S)4

3,256

2

1

[SH2][Ni+2]1([SH2])[SH2][SH2]1

3.1.0

[SH2+][Ni]1([SH2+])[SH2+2][SH2+2]1

2024.03.5

[SH2][Ni]1([SH2])[SH2][SH2]1

20240905

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

Ni(II)(H2S)4 H=383.97 HR=PW91D

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

[ 28, 16, 16, 16, 16, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ni", "S", "S", "S", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.3203999996185303, 0, 0, -0.14300000667572021, 0, -2.315999984741211, -1.8913999795913696, 0.1370999962091446, -1.3372999429702759, -0.9710000157356262, -0.13830000162124634, 2.1029999256134033, 2.6995999813079834, 0.9595999717712402, 0.8723999857902527, 2.69350004196167, -1.0549999475479126, 0.7572000026702881, -0.13680000603199005, 1.110200047492981, -3.0838000774383545, -0.36820000410079956, -0.8784999847412109, -3.308799982070923, -2.660599946975708, -0.960099995136261, -1.2563999891281128, -2.6380999088287354, 1.2443000078201294, -1.2692999839782715, -0.3783999979496002, -1.1531000137329102, 2.7685000896453857, -0.4462999999523163, 0.8514999747276306, 2.8580000400543213 ]

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

1,606.53048

null

PW91D

kJ/mol

null

1,481.976984

kJ/mol

MOPAC_3257/PM7_reference

Ni(II)(NH3)4

3,257

2

1

[NH3][Ni+2]([NH3])([NH3])[NH3]

3.1.0

[NH3+][Ni]([NH3+])([NH3+])[NH3+]

2024.03.5

[NH3][Ni]([NH3])([NH3])[NH3]

20240905

[ "CHARGE=2", "PULAY", "SHIFT=80", "SYMMETRY", "OPEN(8,5)", "PM7" ]

Ni(II)(NH3)4 H=319.5 HR=PW91D

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

[ 28, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.019700050354004, 0, 0, 0.004999999888241291, 0, -2.019700050354004, -2.0190999507904053, -0.00019999999494757503, 0.04839999973773956, 0.04179999977350235, -0.0003000000142492354, 2.0192999839782715, 2.4482998847961426, 0, -0.9361000061035156, 2.4186999797821045, 0.8220000267028809, 0.4771000146865845, 2.418800115585327, -0.8220000267028809, 0.47690001130104065, -0.9294000267982483, 0.00139999995008111, -2.4512999057769775, 0.48330000042915344, 0.8227999806404114, -2.416100025177002, 0.48080000281333923, -0.8241999745368958, -2.4161999225616455, -2.4707999229431152, 0.0006000000284984708, -0.8765000104904175, -2.405100107192993, -0.8242999911308289, 0.5331000089645386, -2.405400037765503, 0.822700023651123, 0.5346999764442444, -0.8851000070571899, 0.0017000000225380063, 2.467400074005127, 0.5253000259399414, -0.8234000205993652, 2.4082000255584717, 0.5286999940872192, 0.8205999732017517, 2.408600091934204 ]

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

1,336.788

null

PW91D

kJ/mol

null

1,467.345536

kJ/mol

MOPAC_3258/PM7_reference

Ni(II)(NH3)6

3,258

2

1

[NH3][Ni+2]([NH3])([NH3])[NH3].N.N

3.1.0

N.N.[NH3+][Ni]([NH3+])([NH3+])[NH3+]

2024.03.5

N.N.[NH3][Ni]([NH3])([NH3])[NH3]

20240905

[ "CHARGE=2", "OPEN(8,5)", "SHIFT=80", "PM7" ]

Ni(II)(NH3)6 H=271.4 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 ]

[ 28, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ni", "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, 1.9571000337600708, 0, 0, -0.7907000184059143, 0, -1.8106000423431396, -0.6151999831199646, -1.7796000242233276, 0.6144999861717224, -0.7014999985694885, 1.4966000318527222, 1.0729000568389893, 3.440200090408325, -2.5766000747680664, -0.6674000024795532, 4.194799900054932, -2.278599977493286, -1.267300009727478, 2.9486000537872314, -3.3132998943328857, -1.142199993133545, -0.39640000462532043, 2.4198999404907227, 0.7303000092506409, -0.4142000079154968, 1.4573999643325806, 2.0622000694274902, -1.042099952697754, -1.8137999773025513, 1.5476000308990479, -1.3157999515533447, -2.1637001037597656, -0.045099999755620956, -1.3224999904632568, 0.842199981212616, -2.0632998943328857, -1.4499000310897827, -0.7990000247955322, -1.9045000076293945, 2.363600015640259, 0.6843000054359436, -0.6536999940872192, 2.3826000690460205, -0.9282000064849854, -0.2637999951839447, -2.74399995803833, -2.636199951171875, -1.8224999904632568, -3.614000082015991, -2.5678999423980713, -1.3167999982833862, -2.452199935913086, -3.6013998985290527, -1.7900999784469604, 2.364300012588501, 0.22910000383853912, 0.91839998960495, -0.08669999986886978, -0.12309999763965607, -2.550800085067749, 0.1671999990940094, -2.447000026702881, 0.629800021648407, -1.732100009918213, 1.527999997138977, 1.0827000141143799, 3.8534998893737793, -2.968600034713745, 0.16429999470710754, -2.9489998817443848, -2.428800106048584, -2.7888998985290527 ]

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

1,135.5376

null

PW91D

kJ/mol

null

1,229.497688

kJ/mol

MOPAC_3259/PM7_reference

Ni(PF3)4

3,259

0

1

F[P]([Ni]([P](F)(F)F)([P](F)(F)F)[P](F)(F)F)(F)F

3.1.0

F[P+](F)(F)[Ni]([P+](F)(F)F)([P+](F)(F)F)[P+](F)(F)F

2024.03.5

F[P](F)(F)[Ni]([P](F)(F)F)([P](F)(F)F)[P](F)(F)F

20240905

[ "SYMMETRY", "PM7" ]

Ni(PF3)4 H=-953.4 HR=NIST

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

[ 15, 28, 15, 9, 15, 15, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]

[ "P", "Ni", "P", "F", "P", "P", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.9332000017166138, 0, 0, 2.5776000022888184, 0, 1.82260000705719, 4.117099761962891, -0.002099999925121665, 2.1040000915527344, 2.669100046157837, -1.5527000427246094, -0.8858000040054321, 2.6691999435424805, 1.5485999584197998, -0.8930000066757202, 2.4103000164031982, -1.2799999713897705, 2.70740008354187, 2.4110000133514404, 1.2802000045776367, 2.707200050354004, -0.7784000039100647, -0.006200000178068876, -1.3575999736785889, -0.7784000039100647, 1.176900029182434, 0.6769000291824341, -0.7784000039100647, -1.1739000082015991, 0.6820999979972839, 2.4470999240875244, -2.9760000705718994, -0.2741999924182892, 4.2179999351501465, -1.774999976158142, -0.9082000255584717, 2.6106998920440674, -1.6593999862670898, -2.4460999965667725, 2.448899984359741, 2.9744999408721924, -0.28700000047683716, 2.618499994277954, 1.6440999507904053, -2.454200029373169, 4.218100070953369, 1.7716000080108643, -0.9146999716758728 ]

[ 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 ]

-3,989.0256

null

NIST

kJ/mol

null

-3,908.634224

kJ/mol

MOPAC_3260/PM7_reference

Ni2(Cp)2(CO)2

3,260

0

1

O=C1[Ni]2(C3C=CC2[CH]3)C(=O)[Ni]21C1C=CC2[CH]1

3.1.0

O=C1[Ni]2(C(=O)[Ni]13C1C=CC3[CH-]1)C1C=CC2[CH-]1

2024.03.5

C1=CC2[CH]C1[Ni]23C(=O)[Ni]4(C5C=CC4[CH]5)C3=O

20240905

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

Ni2(Cp)2(CO)2 H=-27.0 HR=PW91D

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

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

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

[ 0, 0, 0, 2.549099922180176, 0, 0, 1.277899980545044, 0, 1.5161999464035034, 1.274999976158142, -0.00139999995008111, 2.664400100708008, -1.756100058555603, -1.207200050354004, 0.13650000095367432, -1.7506999969482422, -0.4943999946117401, -1.1165000200271606, 1.2711000442504883, -0.0005000000237487257, -1.516700029373169, -1.7430000305175781, 0.9254000186920166, -0.8223999738693237, -1.7390999794006348, 1.083799958229065, 0.6072999835014343, -1.7411999702453613, -0.23579999804496765, 1.2055000066757202, 1.274399995803833, -0.0005000000237487257, -2.664900064468384, -1.870300054550171, -2.2702999114990234, 0.2558000087738037, -1.8451999425888062, 2.0127999782562256, 1.1389000415802002, -1.8830000162124634, -0.9312999844551086, -2.089900016784668, -1.8564000129699707, 1.7145999670028687, -1.5437999963760376, 4.297399997711182, -0.9930999875068665, 0.7210999727249146, 4.273200035095215, -1.042199969291687, -0.7160000205039978, 4.275400161743164, 0.31949999928474426, -1.2117999792099, 4.309299945831299, 1.2067999839782715, -0.07360000163316727, 4.315999984741211, 0.400299996137619, 1.1223000288009644, 4.414400100708008, -1.8345999717712402, 1.3805999755859375, 4.4278998374938965, 2.275399923324585, -0.11320000141859055, 4.367199897766113, -1.9283000230789185, -1.3183000087738037, 4.390999794006348, 0.6116999983787537, -2.2399001121520996, 4.4644999504089355, 0.7617999911308289, 2.123800039291382, -1.8705999851226807, -0.4494999945163727, 2.2511000633239746 ]

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

-112.968

null

PW91D

kJ/mol

null

-64.16164

kJ/mol

MOPAC_3261/PM7_reference

Niacin

3,261

0

1

OC(=O)c1cccnc1

3.1.0

O=C(O)c1cccnc1

2024.03.5

C1=CC(=CN=C1)C(=O)O

20240905

[ "PM7" ]

Niacin H=-52.94 HR=NIST

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

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

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

[ 0, 0, 0, 1.4052000045776367, 0, 0, 2.1157000064849854, 0, 1.1411999464035034, 1.4564000368118286, 0.00019999999494757503, 2.316200017929077, -0.6804999709129333, 0.0003000000142492354, 1.2216999530792236, 0.0568000003695488, 0.0003000000142492354, 2.4012999534606934, -0.774399995803833, 0, -1.2431000471115112, -1.972100019454956, 0.00419999985024333, -1.3696999549865723, 0.03759999945759773, -0.005499999970197678, -2.3343000411987305, 1.9860999584197998, 0, -0.9351999759674072, 2.0892999172210693, 0.00019999999494757503, 3.213200092315674, -1.7753000259399414, 0.0005000000237487257, 1.2391999959945679, -0.43689998984336853, 0.0005000000237487257, 3.36929988861084, -0.46140000224113464, -0.00559999980032444, -3.1905999183654785 ]

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

-221.50096

null

NIST

kJ/mol

null

-236.789296

kJ/mol

MOPAC_3262/PM7_reference

Nickel EDTA

3,262

-2

3

O=C1C[N]23[Ni-2]45(O1)(OC(=O)C3)OC(=O)C[N]5(CC2)CC(=O)O4

3.1.0

O=C1C[N+]23CC[N+]45CC(=O)O[Ni]24(O1)(OC(=O)C3)OC(=O)C5

2024.03.5

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

20240905

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

Nickel EDTA H=-361.5 HR=PW91D

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

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

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

[ 0, 0, 0, 1.975100040435791, 0, 0, 0.010099999606609344, 0, -1.9749000072479248, 0.2378000020980835, -0.2712000012397766, 2.001699924468994, 0.028699999675154686, -2.090399980545044, -0.24140000343322754, 0.2442999929189682, 2.0910000801086426, -0.032499998807907104, -0.9955999851226807, 1.0460000038146973, -2.32669997215271, 1.4177000522613525, 0.335999995470047, -2.399199962615967, 2.4068000316619873, -0.3353999853134155, -1.405400037765503, -2.220400094985962, 0.8058000206947327, -1.3717999458312988, -3.3269999027252197, 1.1380000114440918, -1.8299000263214111, 0.04769999906420708, -2.414599895477295, -1.4559999704360962, 0.4043999910354614, -3.510999917984009, -1.927299976348877, 1.6482000350952148, 0.003599999938160181, -3.4303998947143555, 3.4388999938964844, -0.002300000051036477, -1.6306999921798706, 1.3568999767303467, -0.8101000189781189, 2.2253000736236572, 1.8040000200271606, -1.153499960899353, 3.3327999114990234, 1.4589999914169312, 2.4154999256134033, -0.03819999843835831, 1.9337999820709229, 3.5132999420166016, -0.3862999975681305, 1.555899977684021, 1.44159996509552, -2.373800039291382, 2.382699966430664, -1.4408999681472778, -1.5441999435424805, 2.495300054550171, 1.3422000408172607, 0.4156999886035919, -0.4009000062942505, -1.3432999849319458, -2.496500015258789, 2.3203999996185303, -1.0473999977111816, 1.006500005722046, -2.001300096511841, 0.27559998631477356, -0.24779999256134033, 2.562000036239624, 1.4129999876022339, 1.5223000049591064, 3.4941000938415527, 1.583299994468689, 0.017400000244379044, 0.003700000001117587, -1.5844999551773071, -3.4927000999450684, -1.5069999694824219, -1.4146000146865845, -2.5710999965667725, 2.0792999267578125, -2.0641000270843506, 0.6137999892234802, 3.3682000637054443, -1.0456000566482544, 1.340499997138977, -0.605400025844574, 2.0631000995635986, -2.083199977874756, -1.3216999769210815, 1.0435999631881714, -3.377000093460083 ]

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

-1,512.516

null

PW91D

kJ/mol

null

-1,551.613723

kJ/mol

MOPAC_3263/PM7_reference

Nickel monoxide

3,263

0

1

O=[Ni]

3.1.0

O=[Ni]

2024.03.5

O=[Ni]

20240905

[ "PM7" ]

Nickel monoxide DR=B88_LYP D=4.00

[ 1, 2 ]

[ 28, 8 ]

[ "Ni", "O" ]

[ 1, 0, 0, 1, 1.5901000499725342, 0 ]

[ 1, 2, 2 ]

null

4

B88_LYP

D

520.46868

kJ/mol

MOPAC_3264/PM7_reference

Nickel(I) bromide

3,264

0

2

[Ni]Br

3.1.0

[Ni]Br

2024.03.5

[Ni]Br

20240905

[ "PM7" ]

Nickel(I) bromide I=5.37 IR=PW91D D=3.90 DR=PW91D

[ 1, 2 ]

[ 28, 35 ]

[ "Ni", "Br" ]

[ 0, 0, 0, 2.206899881362915, 0, 0 ]

[ 1, 2, 1 ]

null

5.37

null

PW91D

eV

null

3.9

PW91D

D

81.667496

kJ/mol

MOPAC_3265/PM7_reference

Nickel(I) chloride

3,265

0

2

Cl[Ni]

3.1.0

Cl[Ni]

2024.03.5

Cl[Ni]

20240905

[ "PM7" ]

Nickel(I) chloride I=5.81 IR=PW91D D=4.39 DR=PW91D

[ 1, 2 ]

[ 28, 17 ]

[ "Ni", "Cl" ]

[ 0, 0, 0, 2.144700050354004, 0, 0 ]

[ 1, 2, 1 ]

null

5.81

null

PW91D

eV

null

4.39

PW91D

D

148.34372

kJ/mol

MOPAC_3266/PM7_reference

Nickel(I) fluoride

3,266

0

2

F[Ni]

3.1.0

F[Ni]

2024.03.5

F[Ni]

20240905

[ "PM7" ]

Nickel(I) fluoride I=5.50 IR=PW91D D=4.49 DR=PW91D

[ 1, 2 ]

[ 28, 9 ]

[ "Ni", "F" ]

[ 0, 0, 0, 1.6705000400543213, 0, 0 ]

[ 1, 2, 1 ]

null

5.5

null

PW91D

eV

null

4.49

PW91D

D

103.549816

kJ/mol

MOPAC_3267/PM7_reference

Nickel(I) iodide

3,267

0

2

[Ni]I

3.1.0

[Ni]I

2024.03.5

[Ni]I

20240905

[ "PM7" ]

Nickel(I) iodide I=5.26 IR=PW91D D=3.65 DR=PW91D

[ 1, 2 ]

[ 28, 53 ]

[ "Ni", "I" ]

[ 0, 0, 0, 2.4137001037597656, 0, 0 ]

[ 1, 2, 1 ]

null

5.26

null

PW91D

eV

null

3.65

PW91D

D

69.249384

kJ/mol

MOPAC_3268/PM7_reference

Nickel(II) tetrabromide D4h

3,268

-2

1

Br[Ni-2](Br)(Br)Br

3.1.0

Br[Ni](Br)(Br)Br

2024.03.5

[Ni](Br)(Br)(Br)Br

20240905

[ "CHARGE=-2", "SYMMETRY", "OPEN(8,5)", "SHIFT=80", "PM7" ]

Nickel(II) tetrabromide D4h H=-107.8 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 28, 35, 35, 35, 35 ]

[ "Ni", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.397900104522705, 0, 0, -2.397900104522705, 0, 0, 0, 0, -2.397900104522705, 0, 0, 2.397900104522705 ]

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

-451.0352

null

PW91D

kJ/mol

null

-483.18924

kJ/mol

MOPAC_3269/PM7_reference

Nickel(II) tetrachloride D4h

3,269

-2

1

Cl[Ni-2](Cl)(Cl)Cl

3.1.0

Cl[Ni](Cl)(Cl)Cl

2024.03.5

Cl[Ni](Cl)(Cl)Cl

20240905

[ "CHARGE=-2", "SYMMETRY", "OPEN(8,5)", "PULAY", "SHIFT=80", "PM7" ]

Nickel(II) tetrachloride D4h H=-130.1 HR=PW91D I=-3.8 IR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 28, 17, 17, 17, 17 ]

[ "Ni", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.286900043487549, 0, 0, -2.286900043487549, 0, 0, 0, 0, -2.286900043487549, 0, 0, 2.286900043487549 ]

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

-544.3384

null

PW91D

kJ/mol

-3.8

null

PW91D

eV

null

-510.53168

kJ/mol

MOPAC_3270/PM7_reference

Nickel(II) tetrafluoride D4h

3,270

-2

1

F[Ni-2](F)(F)F

3.1.0

F[Ni](F)(F)F

2024.03.5

F[Ni](F)(F)F

20240905

[ "CHARGE=-2", "SHIFT=80", "OPEN(8,5)", "SYMMETRY", "PULAY", "PM7" ]

Nickel(II) tetrafluoride D4h H=-211.5 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 28, 9, 9, 9, 9 ]

[ "Ni", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.7062000036239624, 0, 0, -1.7062000036239624, 0, 0, 0, 0, -1.7062000036239624, 0, 0, 1.7062000036239624 ]

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

-884.916

null

PW91D

kJ/mol

null

-733.806656

kJ/mol

MOPAC_3271/PM7_reference

Nickel(II) tetraiodide D4h

3,271

-2

1

I[Ni-2](I)(I)I

3.1.0

I[Ni](I)(I)I

2024.03.5

[Ni](I)(I)(I)I

20240905

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

Nickel(II) tetraiodide D4h H=-70.0 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 28, 53, 53, 53, 53 ]

[ "Ni", "I", "I", "I", "I" ]

[ 0, 0, 0, 2.6110000610351562, 0, 0, -2.6110000610351562, 0, 0, 0, 0, -2.6110000610351562, 0, 0, 2.6110000610351562 ]

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

-292.88

null

PW91D

kJ/mol

null

-336.447992

kJ/mol

MOPAC_3272/PM7_reference

Nickel(IV) oxide dibromide

3,272

0

1

Br[Ni](=O)Br

3.1.0

O=[Ni](Br)Br

2024.03.5

O=[Ni](Br)Br

20240905

[ "PM7" ]

Nickel(IV) oxide dibromide I=6.92 IR=PW91D D=1.64 DR=PW91D

[ 1, 2, 3, 4 ]

[ 28, 8, 35, 35 ]

[ "Ni", "O", "Br", "Br" ]

[ 0, 0, 0, 1.468999981880188, 0, 0, -1.1239999532699585, 0, -1.9067000150680542, -1.1366000175476074, -0.00930000003427267, 1.8990000486373901 ]

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

null

6.92

null

PW91D

eV

null

1.64

PW91D

D

191.551888

kJ/mol

MOPAC_3273/PM7_reference

Nickel(IV) oxide dichloride

3,273

0

1

Cl[Ni](=O)Cl

3.1.0

O=[Ni](Cl)Cl

2024.03.5

O=[Ni](Cl)Cl

20240905

[ "PM7" ]

Nickel(IV) oxide dichloride I=7.34 IR=PW91D D=1.40 DR=PW91D H=-0.5 HR=PW91D

[ 1, 2, 3, 4 ]

[ 28, 8, 17, 17 ]

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

[ 0, 0, 0, 1.4743000268936157, 0, 0, -1.2730000019073486, 0, -1.7324999570846558, -1.2714999914169312, -0.0024999999441206455, 1.7335000038146973 ]

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

-2.092

null

PW91D

kJ/mol

7.34

null

PW91D

eV

null

1.4

PW91D

D

178.966416

kJ/mol

MOPAC_3274/PM7_reference

Nickel(IV) oxide difluoride

3,274

0

1

F[Ni](=O)F

3.1.0

O=[Ni](F)F

2024.03.5

O=[Ni](F)F

20240905

[ "PM7" ]

Nickel(IV) oxide difluoride I=8.12 IR=PW91D D=1.67 DR=PW91D H=-50.8 HR=PW91D

[ 1, 2, 3, 4 ]

[ 28, 8, 9, 9 ]

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

[ 0, 0, 0, 1.448199987411499, 0, 0, -1.0012999773025513, 0, -1.2308000326156616, -1.0038000345230103, -0.0010999999940395355, 1.228700041770935 ]

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

-212.5472

null

PW91D

kJ/mol

8.12

null

PW91D

eV

null

1.67

PW91D

D

-217.530344

kJ/mol

MOPAC_3275/PM7_reference

Nickel, atom

3,275

0

1

[Ni]

3.1.0

[Ni]

2024.03.5

[Ni]

20240905

[ "OPEN(8,5)", "MECI", "PM7" ]

Nickel, atom H=102.8 HR=CRC

[ 1 ]

[ 28 ]

[ "Ni" ]

[ 0, 0, 0 ]

[]

430.1152

null

CRC

kJ/mol

null

369.250552

kJ/mol

MOPAC_3276/PM7_reference

Nickel, cation

3,276

1

2

[Ni+]

3.1.0

[Ni]

2024.03.5

[Ni]

20240905

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

Nickel, cation H=276.66 HR=NIST

[ 1 ]

[ 28 ]

[ "Ni" ]

[ 0, 0, 0 ]

[]

1,157.54544

null

NIST

kJ/mol

null

1,067.865584

kJ/mol

MOPAC_3277/PM7_reference

Niobium hexacarbonyl, anion

3,277

-1

1

[O][C][Nb-]([C]=O)([C]=O)([C]=O)([C]=O)[C][O]

3.1.0

O=[C-][Nb]([C-2][O-])([C-2][O-])([C-]=O)([C-]=O)[C-]=O

2024.03.5

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

20240905

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

Niobium hexacarbonyl, anion I=1.264 IR=PW91D H=-260.6 HR=PW91D

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

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

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

[ 0, 0, 0, 2.0977001190185547, 0, 0, 0.4429999887943268, 0, -1.847499966621399, 0.15469999611377716, -1.9378999471664429, 0.42100000381469727, 0.319599986076355, 1.3421000242233276, 1.9158999919891357, -1.8992999792099, -0.6279000043869019, -0.3716000020503998, -0.7678999900817871, 1.9249999523162842, -0.6812999844551086, 3.170799970626831, -0.4616999924182892, -0.07429999858140945, 0.26669999957084656, -3.0732998847961426, 0.11680000275373459, 0.8847000002861023, 2.3548998832702637, 1.820099949836731, -2.7044999599456787, -1.1920000314712524, -1.0190999507904053, -1.6921000480651855, 2.613300085067749, -0.8483999967575073, 0.5566999912261963, -0.3937000036239624, -2.9655001163482666 ]

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

-1,090.3504

null

PW91D

kJ/mol

1.264

null

PW91D

eV

null

-698.4142

kJ/mol

MOPAC_3278/PM7_reference

Niobium hexacarbonyl, anion

3,278

-1

1

[O][C][Nb-]([C]=O)([C]=O)([C]=O)([C]=O)[C][O]

3.1.0

O=[C-][Nb]([C-2][O-])([C-2][O-])([C-]=O)([C-]=O)[C-]=O

2024.03.5

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

20240905

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

Niobium hexacarbonyl, anion H=-259.7 HR=PW91D I=1.25 IR=PW91D

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

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

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

[ 0, 0, 0, 2.1407999992370605, 0, 0, -0.6967999935150146, 0, -2.0023999214172363, -1.8884999752044678, 0.48240000009536743, 0.4675999879837036, 0.38280001282691956, -2.2771999835968018, -0.589900016784668, 0.20440000295639038, 0.44830000400543213, 1.9591000080108643, 0.47189998626708984, 1.7081999778747559, -0.6615999937057495, 3.1942999362945557, 0.19930000603199005, 0.4602000117301941, -2.761399984359741, 1.236899971961975, 0.7138000130653381, 1.045799970626831, -2.5025999546051025, -1.5180000066757202, 0.27090001106262207, 1.2077000141143799, 2.8568999767303467, 0.5593000054359436, 2.8938000202178955, -0.7613999843597412, -1.4639999866485596, 0.10939999669790268, -2.875999927520752 ]

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

-1,086.5848

null

PW91D

kJ/mol

1.25

null

PW91D

eV

null

-699.769816

kJ/mol

MOPAC_3279/PM7_reference

Niobium hexanitrile, anion

3,279

-1

1

N#C[Nb-](C#N)(C#N)(C#N)(C#N)C#N

3.1.0

N#C[Nb](C#N)(C#N)(C#N)(C#N)C#N

2024.03.5

C(#N)[Nb](C#N)(C#N)(C#N)(C#N)C#N

20240905

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

Niobium hexanitrile, anion I=5.219 IR=PW91D H=227.8 HR=PW91D

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

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

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

[ 0, 0, 0, 2.08270001411438, 0, 0, -0.6854000091552734, 0, -1.9660999774932861, -1.198699951171875, -0.5110999941825867, 1.6785999536514282, -1.1828999519348145, -1.718500018119812, -0.4034999907016754, 0.7696999907493591, -1.7109999656677246, 0.9976999759674072, -0.6913999915122986, 1.7029000520706177, 0.9793000221252441, 3.232100009918213, 0.12839999794960022, -0.0860000029206276, -1.8681999444961548, -0.7139000296592712, 2.6064999103546143, -1.8101999759674072, -2.668299913406372, -0.6366000175476074, 1.2559000253677368, -2.6191000938415527, 1.535099983215332, -0.9851999878883362, 2.7291998863220215, 1.4327000379562378, -0.9865999817848206, 0.12330000102519989, -3.0792999267578125 ]

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

953.1152

null

PW91D

kJ/mol

5.219

null

PW91D

eV

null

419.333032

kJ/mol

MOPAC_3280/PM7_reference

Niobium(I) iodide

3,280

0

1

[Nb]I

3.1.0

[Nb]I

2024.03.5

[Nb]I

20240905

[ "PM7" ]

Niobium(I) iodide I=3.977 IR=PW91D D=4.505 DR=PW91D H=142.7 HR=PW91D

[ 1, 2 ]

[ 53, 41 ]

[ "I", "Nb" ]

[ 0, 0, 0, 2.5464999675750732, 0, 0 ]

[ 1, 2, 1 ]

597.0568

null

PW91D

kJ/mol

3.977

null

PW91D

eV

null

4.505

PW91D

D

664.389912

kJ/mol

MOPAC_3281/PM7_reference

Niobium(I) oxide

3,281

0

2

O=[Nb]

3.1.0

O=[Nb]

2024.03.5

O=[Nb]

20240905

[ "PM7" ]

Niobium(I) oxide I=4.158 IR=PW91D D=2.928 DR=PW91D H=68.7 HR=PW91D

[ 1, 2 ]

[ 8, 41 ]

[ "O", "Nb" ]

[ 0, 0, 0, 1.7093000411987305, 0, 0 ]

[ 1, 2, 2 ]

287.4408

null

PW91D

kJ/mol

4.158

null

PW91D

eV

null

2.928

PW91D

D

218.417352

kJ/mol

MOPAC_3282/PM7_reference

Niobium(II) sulfide

3,282

0

2

[S]#[Nb]

3.1.0

[S+]#[Nb]

2024.03.5

[S]#[Nb]

20240905

[ "UHF", "PM7" ]

Niobium(II) sulfide D=4.090 DR=PW91D I=4.44 IR=PW91D H=108.4 HR=PW91D

[ 1, 2 ]

[ 41, 16 ]

[ "Nb", "S" ]

[ 0, 0, 0, 2.0834999084472656, 0, 0 ]

[ 1, 2, 3 ]

453.5456

null

PW91D

kJ/mol

4.44

null

PW91D

eV

null

4.09

PW91D

D

395.99468

kJ/mol

MOPAC_3283/PM7_reference

Niobium(III) oxide chloride

3,283

0

1

[O][Nb]Cl

3.1.0

[O-][Nb]Cl

2024.03.5

[O][Nb]Cl

20240905

[ "PM7" ]

Niobium(III) oxide chloride I=4.626 IR=PW91D D=4.319 DR=PW91D H=-10.5 HR=PW91D

[ 1, 2, 3 ]

[ 41, 8, 17 ]

[ "Nb", "O", "Cl" ]

[ 0, 0, 0, 1.722499966621399, 0, 0, -0.22200000286102295, 0, -2.2381999492645264 ]

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

-43.932

null

PW91D

kJ/mol

4.626

null

PW91D

eV

null

4.319

PW91D

D

-55.802008

kJ/mol

MOPAC_3284/PM7_reference

Niobium(III) oxide fluoride

3,284

0

1

[O][Nb]F

3.1.0

[O-][Nb]F

2024.03.5

[O][Nb]F

20240905

[ "PM7" ]

Niobium(III) oxide fluoride I=4.498 IR=PW91D D=3.445 DR=PW91D H=-47.7 HR=PW91D

[ 1, 2, 3 ]

[ 41, 8, 9 ]

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

[ 0, 0, 0, 1.7193000316619873, 0, 0, -0.18070000410079956, 0, -1.7793999910354614 ]

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

-199.5768

null

PW91D

kJ/mol

4.498

null

PW91D

eV

null

3.445

PW91D

D

-223.78124

kJ/mol

MOPAC_3285/PM7_reference

Niobium(III) tribromide

3,285

0

1

Br[Nb](Br)Br

3.1.0

Br[Nb](Br)Br

2024.03.5

Br[Nb](Br)Br

20240905

[ "PM7" ]

Niobium(III) tribromide H=-23.6 HR=PW91D

[ 1, 2, 3, 4 ]

[ 35, 41, 35, 35 ]

[ "Br", "Nb", "Br", "Br" ]

[ 0, 0, 0, 2.4491000175476074, 0, 0, 3.6735999584198, 0, 2.1212000846862793, 3.6731998920440674, -0.0006000000284984708, -2.1214001178741455 ]

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

-98.7424

null

PW91D

kJ/mol

null

-43.530336

kJ/mol

MOPAC_3286/PM7_reference

Niobium(III) trichloride

3,286

0

1

Cl[Nb](Cl)Cl

3.1.0

Cl[Nb](Cl)Cl

2024.03.5

Cl[Nb](Cl)Cl

20240905

[ "PM7" ]

Niobium(III) trichloride H=-55.2 HR=PW91D

[ 1, 2, 3, 4 ]

[ 17, 41, 17, 17 ]

[ "Cl", "Nb", "Cl", "Cl" ]

[ 0, 0, 0, 2.2699999809265137, 0, 0, 3.404900074005127, 0, 1.96589994430542, 3.4047000408172607, -0.0007999999797903001, -1.9660999774932861 ]

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

-230.9568

null

PW91D

kJ/mol

null

-128.821176

kJ/mol

MOPAC_3287/PM7_reference

Niobium(III) trifluoride

3,287

0

1

F[Nb](F)F

3.1.0

F[Nb](F)F

2024.03.5

F[Nb](F)F

20240905

[ "PM7" ]

Niobium(III) trifluoride H=-177.9 HR=PW91D

[ 1, 2, 3, 4 ]

[ 9, 41, 9, 9 ]

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

[ 0, 0, 0, 1.7851999998092651, 0, 0, 2.6786000728607178, 0, 1.5456000566482544, 2.676500082015991, 0.0035000001080334187, -1.5467000007629395 ]

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

-744.3336

null

PW91D

kJ/mol

null

-672.276752

kJ/mol

MOPAC_3288/PM7_reference

Niobium(III) triiodide

3,288

0

1

I[Nb](I)I

3.1.0

I[Nb](I)I

2024.03.5

[Nb](I)(I)I

20240905

[ "PM7" ]

Niobium(III) triiodide I=4.724 IR=PW91D H=27.4 HR=PW91D

[ 1, 2, 3, 4 ]

[ 53, 41, 53, 53 ]

[ "I", "Nb", "I", "I" ]

[ 0, 0, 0, 2.6335999965667725, 0, 0, 3.9502999782562256, 0, 2.280900001525879, 3.9495999813079834, -0.007000000216066837, -2.2811999320983887 ]

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

114.6416

null

PW91D

kJ/mol

4.724

null

PW91D

eV

null

132.942416

kJ/mol

MOPAC_3289/PM7_reference

Niobium(V) hexabromide, anion

3,289

-1

1

[Br-][Nb](Br)(Br)(Br)(Br)Br

3.1.0

Br[Nb](Br)(Br)(Br)(Br)Br

2024.03.5

Br[Nb](Br)(Br)(Br)(Br)Br

20240905

[ "SYMMETRY", "CHARGE=-1", "SHIFT=20", "PULAY", "PM7" ]

Niobium(V) hexabromide, anion I=3.039 IR=PW91D H=-211.2 HR=PW91D

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

[ 35, 41, 35, 35, 35, 35, 35 ]

[ "Br", "Nb", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.5246999263763428, 0, 0, 2.5246999263763428, 0, 2.5246999263763428, 5.049499988555908, 0, 0, 2.5246999263763428, 0, -2.5246999263763428, 2.5246999263763428, -2.5246999263763428, 0, 2.5246999263763428, 2.5246999263763428, 0 ]

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

-883.6608

null

PW91D

kJ/mol

3.039

null

PW91D

eV

null

-1,006.310576

kJ/mol

MOPAC_3290/PM7_reference

Niobium(V) hexachloride, anion

3,290

-1

1

[Cl-][Nb](Cl)(Cl)(Cl)(Cl)Cl

3.1.0

Cl[Nb](Cl)(Cl)(Cl)(Cl)Cl

2024.03.5

Cl[Nb](Cl)(Cl)(Cl)(Cl)Cl

20240905

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

Niobium(V) hexachloride, anion I=3.540 IR=PW91D H=-282.3 HR=PW91D

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

[ 17, 41, 17, 17, 17, 17, 17 ]

[ "Cl", "Nb", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.34060001373291, 0, 0, 2.34060001373291, 0, 2.34060001373291, 4.68120002746582, 0, 0, 2.34060001373291, 0, -2.34060001373291, 2.34060001373291, -2.34060001373291, 0, 2.34060001373291, 2.34060001373291, 0 ]

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

-1,181.1432

null

PW91D

kJ/mol

3.54

null

PW91D

eV

null

-1,188.080272

kJ/mol

MOPAC_3291/PM7_reference

Niobium(V) hexafluoride, anion

3,291

-1

1

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

3.1.0

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

2024.03.5

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

20240905

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

Niobium(V) hexafluoride, anion I=4.464 IR=PW91D H=-548.5 HR=PW91D

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

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

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

[ 0, 0, 0, 1.8313000202178955, 0, 0, 1.8313000202178955, 0, 1.8313000202178955, 3.6626999378204346, 0, 0, 1.8313000202178955, 0, -1.8313000202178955, 1.8313000202178955, -1.8313000202178955, 0, 1.8313000202178955, 1.8313000202178955, 0 ]

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

-2,294.924

null

PW91D

kJ/mol

4.464

null

PW91D

eV

null

-2,219.181048

kJ/mol

MOPAC_3292/PM7_reference

Niobium(V) hexaiodide

3,292

-1

1

I[Nb-](I)(I)(I)(I)I

3.1.0

I[Nb](I)(I)(I)(I)I

2024.03.5

[Nb](I)(I)(I)(I)(I)I

20240905

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

Niobium(V) hexaiodide I=2.56 IR=PW91D H=-111.9 HR=PW91D

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

[ 41, 53, 53, 53, 53, 53, 53 ]

[ "Nb", "I", "I", "I", "I", "I", "I" ]

[ 0, 0, 0, 2.7611000537872314, 0, 0, 0.00009999999747378752, 0, -2.7611000537872314, -0.00019999999494757503, -0.009200000204145908, 2.761199951171875, -2.7611000537872314, 0.0015999999595806003, -0.0005000000237487257, -0.0007999999797903001, -2.7614998817443848, -0.002899999963119626, 0.0008999999845400453, 2.7609000205993652, 0.006599999964237213 ]

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

-468.1896

null

PW91D

kJ/mol

2.56

null

PW91D

eV

null

-521.079544

kJ/mol

MOPAC_3293/PM7_reference

Niobium(V) oxide tribromide

3,293

0

1

[O][Nb](Br)(Br)Br

3.1.0

[O-][Nb](Br)(Br)Br

2024.03.5

[O][Nb](Br)(Br)Br

20240905

[ "PULAY", "PM7" ]

Niobium(V) oxide tribromide I=7.812 IR=PW91D D=1.170 DR=PW91D H=-137.3 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 8, 41, 35, 35, 35 ]

[ "O", "Nb", "Br", "Br", "Br" ]

[ 0, 0, 0, 1.7411999702453613, 0, 0, 2.084700107574463, 0, 2.4623000621795654, 2.084199905395508, -2.1319000720977783, -1.2318999767303467, 2.0841000080108643, 2.1326000690460205, -1.2309000492095947 ]

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

-574.4632

null

PW91D

kJ/mol

7.812

null

PW91D

eV

null

1.17

PW91D

D

-615.771832

kJ/mol

MOPAC_3294/PM7_reference

Niobium(V) oxide trichloride

3,294

0

1

[O][Nb](Cl)(Cl)Cl

3.1.0

[O-][Nb](Cl)(Cl)Cl

2024.03.5

[O][Nb](Cl)(Cl)Cl

20240905

[ "PULAY", "PM7" ]

Niobium(V) oxide trichloride I=8.483 IR=PW91D D=0.871 DR=PW91D H=-169.3 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 8, 41, 17, 17, 17 ]

[ "O", "Nb", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 1.7343000173568726, 0, 0, 2.055000066757202, 0, 2.2999000549316406, 2.0548999309539795, -1.9910999536514282, -1.1511000394821167, 2.05430006980896, 1.9917999505996704, -1.149899959564209 ]

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

-708.3512

null

PW91D

kJ/mol

8.483

null

PW91D

eV

null

0.871

PW91D

D

-662.896224

kJ/mol

MOPAC_3295/PM7_reference

Niobium(V) oxide trifluoride

3,295

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Niobium(V) oxide trifluoride I=9.29 IR=PW91D D=0.769 DR=PW91D H=-295.8 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 8, 41, 9, 9, 9 ]

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

[ 0, 0, 0, 1.7294000387191772, 0, 0, 1.889799952507019, 0, 1.820099949836731, 1.889799952507019, -1.5743000507354736, -0.9135000109672546, 1.88919997215271, 1.5785000324249268, -0.9061999917030334 ]

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

-1,237.6272

null

PW91D

kJ/mol

9.29

null

PW91D

eV

null

0.769

PW91D

D

-1,209.326624

kJ/mol

MOPAC_3296/PM7_reference

Niobium(V) oxide triiodide

3,296

0

1

[O][Nb](I)(I)I

3.1.0

[O-][Nb](I)(I)I

2024.03.5

[O][Nb](I)(I)I

20240905

[ "PULAY", "PM7" ]

Niobium(V) oxide triiodide I=7.023 IR=PW91D D=1.355 DR=PW91D H=-87.2 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 8, 41, 53, 53, 53 ]

[ "O", "Nb", "I", "I", "I" ]

[ 0, 0, 0, 1.7481000423431396, 0, 0, 2.1875, 0, 2.6387999057769775, 2.1868999004364014, -2.2839999198913574, -1.3214000463485718, 2.186800003051758, 2.286799907684326, -1.31659996509552 ]

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

-364.8448

null

PW91D

kJ/mol

7.023

null

PW91D

eV

null

1.355

PW91D

D

-439.75932

kJ/mol

MOPAC_3297/PM7_reference

Niobium(V) pentabromide

3,297

0

1

Br[Nb](Br)(Br)(Br)Br

3.1.0

Br[Nb](Br)(Br)(Br)Br

2024.03.5

Br[Nb](Br)(Br)(Br)Br

20240905

[ "PULAY", "PM7" ]

Niobium(V) pentabromide HR=NIST H=-106.02 I=7.194 IR=PW91D

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

[ 41, 35, 35, 35, 35, 35 ]

[ "Nb", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.4700000286102295, 0, 0, -1.236299991607666, 0, -2.138200044631958, 0.0010000000474974513, 2.50819993019104, 0.002400000113993883, -1.2344000339508057, -0.004000000189989805, 2.13919997215271, 0.00019999999494757503, -2.5081000328063965, -0.007000000216066837 ]

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

-443.58768

null

NIST

kJ/mol

7.194

null

PW91D

eV

null

-560.69784

kJ/mol

MOPAC_3298/PM7_reference

Niobium(V) pentachloride

3,298

0

1

Cl[Nb](Cl)(Cl)(Cl)Cl

3.1.0

Cl[Nb](Cl)(Cl)(Cl)Cl

2024.03.5

Cl[Nb](Cl)(Cl)(Cl)Cl

20240905

[ "PULAY", "PM7" ]

Niobium(V) pentachloride HR=NIST H=-168.1 I=8.089 IR=PW91D S=95.75 CP=28.87

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

[ 41, 17, 17, 17, 17, 17 ]

[ "Nb", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.298799991607666, 0, 0, -1.1504000425338745, 0, -1.9902000427246094, 0.0005000000237487257, 2.3196001052856445, -0.0017999999690800905, -1.148800015449524, 0.003100000089034438, 1.9910000562667847, 0.0005000000237487257, -2.3196001052856445, 0.004399999976158142 ]

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

-703.3304

null

NIST

kJ/mol

8.089

null

PW91D

eV

400.618

J/mol/K

120.79208

J/mol/K

null

-653.252104

kJ/mol

MOPAC_3299/PM7_reference

niobium(V) tetrabromide, cation

3,299

1

Br[Nb]([Br+])(Br)Br

3.1.0

Br[Nb](Br)(Br)Br

2024.03.5

Br[Nb](Br)(Br)Br

20240905

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

niobium(V) tetrabromide, cation I=12.518 IR=PW91D H=90.7 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 35, 41, 35, 35, 35 ]

[ "Br", "Nb", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.4214000701904297, 0, 0, 3.2291998863220215, 0, 2.2827000617980957, 3.227299928665161, 1.9776999950408936, -1.1411000490188599, 3.2290000915527344, -1.9763000011444092, -1.1425000429153442 ]

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

379.4888

null

PW91D

kJ/mol

12.518

null

PW91D

eV

null

286.327856

kJ/mol

MOPAC_3300/PM7_reference

niobium(V) tetrachloride, cation

3,300

1

Cl[Nb]([Cl+])(Cl)Cl

3.1.0

Cl[Nb](Cl)(Cl)Cl

2024.03.5

Cl[Nb](Cl)(Cl)Cl

20240905

[ "CHARGE=1", "PM7" ]

niobium(V) tetrachloride, cation I=13.802 IR=PW91D H=59.8 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 17, 41, 17, 17, 17 ]

[ "Cl", "Nb", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.259700059890747, 0, 0, 3.013400077819824, 0, 2.1303999423980713, 3.011899948120117, 1.8473000526428223, -1.0621000528335571, 3.013400077819824, -1.8417999744415283, -1.0707999467849731 ]

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

250.2032

null

PW91D

kJ/mol

13.802

null

PW91D

eV

null

315.603304

kJ/mol