Datasets:
SiriusQuantum
/
SQMolecular95k

Dataset card Data Studio Files
xet
 Community
canonical_smiles
stringlengths
2
70
geom_id
int32
0
13
symbols
listlengths
2
36
coords
listlengths
2
36
energy_fci_hartree
float64
-821.51
514k
energy_mp2_hartree
float64
-821.51
514k
energy_ite_hartree
float64
-821.51
514k
corr_residual_hartree
float64
-0.16
0.08
corr_residual_ite_hartree
float64
-0.13
-0
predicted_property_hartree
float64
-821.51
514k
confidence
float64
0.01
1
coverage_flag
stringclasses
2 values
active_space
stringclasses
1 value
basis
stringclasses
1 value
level
stringclasses
1 value
mint_baseline
stringclasses
1 value
OCN1CCC1
0
[ "C", "C", "C", "N", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.42393475820223575, 0.7999581300435289, 0.7148248992649688 ], [ 1.7055318944902882, 0.09445124279981744, 0.224246434464285 ], [ 0.7549292186337309, -0.6659236736391689, -0.7235177974968819 ], [ -0.16766428996661045, 0.4879567592382936, -0.60414800304894...
-285.821214
-285.821139
-285.821214
-0.000075
-0
-285.821214
0.930373
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
OCN1CCC1
1
[ "C", "C", "C", "N", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.3420467620044859, 0.7959439073888973, 0.681027837329313 ], [ 1.7843549945559267, 0.03253188970971953, 0.3302344354449156 ], [ 0.6736471822470366, -0.7726343217295125, -0.6462486779053762 ], [ -0.2305707427469684, 0.36401106482857926, -0.650645374541716...
-285.700944
-285.70068
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-0.000264
-0.000001
-285.700943
0.791437
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
OCN1CCC1
2
[ "C", "C", "C", "N", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.2814904857522242, 0.7047443022825675, 0.762559008090096 ], [ 1.631469856961071, 0.050522776844918425, 0.21854981406329088 ], [ 0.7176208757845903, -0.6091055677954019, -0.7781386894994395 ], [ -0.07761486063111327, 0.41307912609972414, -0.6451575643206...
-285.653727
-285.653541
-285.653726
-0.000186
-0
-285.653726
0.84351
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
OCN1CCC1
3
[ "C", "C", "C", "N", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.5130739483965486, 0.7589388851446683, 0.6898104884326832 ], [ 1.7062284763971194, 0.05820063222543724, 0.22197896564729713 ], [ 0.6789963277934854, -0.603756447607403, -0.6594200792218701 ], [ -0.13626923675894348, 0.4564707792062638, -0.58795816545234...
-285.747283
-285.747175
-285.747282
-0.000108
-0
-285.747282
0.90306
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
OCN1CCC1
4
[ "C", "C", "C", "N", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.5554474936285736, 0.8485018840881384, 0.8067434492530916 ], [ 1.6205751373884107, 0.06561689439346564, 0.16043174721784265 ], [ 0.653161831421436, -0.6641689187917131, -0.736922955641999 ], [ -0.2270651420022155, 0.5496851399695356, -0.5341957952779983...
-285.741578
-285.741474
-285.741577
-0.000104
-0.000001
-285.741577
0.906166
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
OCN1CCC1
5
[ "C", "C", "C", "N", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.3730962419416571, 0.747776871526685, 0.8647983133721735 ], [ 1.5560300321340481, 0.06329391462531037, 0.1749816802513211 ], [ 0.7826939452782239, -0.6943713215178305, -0.6902558193377853 ], [ -0.1632229720733604, 0.5426750302028881, -0.5972468603143456...
-285.647883
-285.647387
-285.647882
-0.000496
-0.000002
-285.647882
0.669147
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
OCN1CCC1
6
[ "C", "C", "C", "N", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.41346483438864295, 0.8782036416948694, 0.7521185802178473 ], [ 1.7298750512382368, 0.03767496085202262, 0.3415650619280842 ], [ 0.8235680168230757, -0.6832326314327786, -0.6532585462316289 ], [ -0.12569127423260557, 0.4810690408175079, -0.5137910405505...
-285.758295
-285.757904
-285.758294
-0.000391
-0.000001
-285.758294
0.719433
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
OCN1CCC1
7
[ "C", "C", "C", "N", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.39566415721491655, 0.7783874065575519, 0.6600607312050626 ], [ 1.6553955486869452, 0.06331424312804185, 0.2290787043596288 ], [ 0.7233317103695012, -0.6112821051368044, -0.7765144010923738 ], [ -0.19908777103144928, 0.5345705376189958, -0.6149712277296...
-285.706301
-285.706083
-285.706301
-0.000218
-0.000001
-285.706301
0.821226
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
OCN1CCC1
8
[ "C", "C", "C", "N", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.43546369551359987, 0.8413784387666836, 0.5886280390307529 ], [ 1.7995452836890786, 0.05352921366586156, 0.1606751894777272 ], [ 0.8889573111653791, -0.6479646592683495, -0.8151688227668309 ], [ -0.07887432881145945, 0.5470001198390195, -0.5638501757827...
-285.72917
-285.72902
-285.729169
-0.00015
-0.000001
-285.729169
0.870112
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
OCN1CCC1
9
[ "C", "C", "C", "N", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.43769399871048736, 0.6438492772951918, 0.7199012909315903 ], [ 1.5613269213634238, 0.10586989501975026, 0.24850205876123155 ], [ 0.6734798608487186, -0.7329000327024163, -0.6873803943130465 ], [ -0.08628604089934276, 0.46605821185373714, -0.61293286147...
-285.664889
-285.664565
-285.664888
-0.000323
-0.000001
-285.664888
0.756157
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
OCN1CCC1
10
[ "C", "C", "C", "N", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.3779041556681316, 0.819861828842559, 0.7611374124934481 ], [ 1.649569535682745, 0.22384341853671685, 0.20631333423749285 ], [ 0.8251877811936348, -0.6798124432536122, -0.9062288315184467 ], [ -0.27850728703456107, 0.33517600161802197, -0.51491292087604...
-285.62506
-285.624473
-285.625058
-0.000588
-0.000002
-285.625058
0.630771
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
OCN1CCC1
11
[ "C", "C", "C", "N", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.5461570476159352, 0.7011766430105679, 0.6513270652234128 ], [ 1.6836522588326681, 0.08625933927117824, 0.0926441227824043 ], [ 0.8243816536966825, -0.5516203762709166, -0.8142079342642912 ], [ -0.14048488951325172, 0.5233537578183473, -0.59786126820903...
-285.687355
-285.687086
-285.687354
-0.000269
-0.000001
-285.687354
0.788917
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
OCN1CCC1
12
[ "C", "C", "C", "N", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.5299175519781189, 0.7240353194288314, 0.6389179072497944 ], [ 1.7183233106588385, 0.17630035699318744, 0.3193789660880674 ], [ 0.7973235976932564, -0.6988091173288394, -0.8440919583805079 ], [ -0.2923667687611325, 0.4834288952956681, -0.657571834458160...
-285.67468
-285.674076
-285.674679
-0.000603
-0.000001
-285.674679
0.624173
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
OCN1CCC1
13
[ "C", "C", "C", "N", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.4077965560595733, 0.9360076971452747, 0.8077505371506 ], [ 1.5418396235425695, 0.07133820937389171, 0.055762629155453936 ], [ 0.6769405881992754, -0.5845739552993352, -0.7519067189254439 ], [ -0.08482647457316748, 0.45919453378022634, -0.61953000792601...
-285.595261
-285.5944
-285.595255
-0.000861
-0.000006
-285.595255
0.539106
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CC#Cc1ccco1
0
[ "O", "C", "C", "C", "C", "N", "C", "C", "C", "H", "H", "H" ]
[ [ -0.8677256181737679, -0.03775344200569129, 1.0813638520820745 ], [ -0.11506075088403997, -0.00151304483392104, -0.04739577483703703 ], [ 1.2885486299569608, 0.008481931840627246, 0.11649690177575232 ], [ 2.4798394495581717, 0.016795684434127402, 0.262285...
-395.867646
-395.857749
-395.867118
-0.009896
-0.000527
-395.867118
0.096439
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CC#Cc1ccco1
1
[ "O", "C", "C", "C", "C", "N", "C", "C", "C", "H", "H", "H" ]
[ [ -0.8113949861805212, -0.17652512284459237, 0.9735102982755764 ], [ -0.05223092247355873, -0.031813954439515374, -0.011301454189975142 ], [ 1.1756236473882704, 0.010008182072358396, 0.2119104090403226 ], [ 2.577375508096413, -0.08278799711903215, 0.306726...
-395.688922
-395.669381
-395.684197
-0.019541
-0.004725
-395.684197
0.063227
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CC#Cc1ccco1
2
[ "O", "C", "C", "C", "C", "N", "C", "C", "C", "H", "H", "H" ]
[ [ -1.0264370351655479, 0.10795871130396804, 1.138431403598942 ], [ -0.08017958792045093, -0.10490445792952321, -0.12715754994965497 ], [ 1.4185804639238444, -0.1807307808926895, 0.2170215140541502 ], [ 2.4362764400064134, -0.01809879606717098, 0.0884395580...
-395.558858
-395.550343
-395.558252
-0.008515
-0.000606
-395.558252
0.112249
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CC#Cc1ccco1
3
[ "O", "C", "C", "C", "C", "N", "C", "C", "C", "H", "H", "H" ]
[ [ -0.9518669429698557, 0.02200709492186756, 1.1884954209756582 ], [ -0.09010367593653272, 0.034137333939584666, 0.16613718787533696 ], [ 1.2556930884097823, -0.010970655586546446, 0.09554213864093997 ], [ 2.5785418987212956, -0.023083574026383478, 0.225361...
-395.761273
-395.743779
-395.758281
-0.017495
-0.002992
-395.758281
0.064504
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CC#Cc1ccco1
4
[ "O", "C", "C", "C", "C", "N", "C", "C", "C", "H", "H", "H" ]
[ [ -0.8250391087711602, 0.12505522430040122, 1.0917086081097624 ], [ -0.1433735910834576, 0.008714366211775832, 0.07132470412308159 ], [ 1.2986439758862562, 0.05326553599214496, 0.10852766807766587 ], [ 2.5417615939300755, -0.04067551400810532, 0.1253039593...
-395.697697
-395.684088
-395.696391
-0.01361
-0.001306
-395.696391
0.075168
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CC#Cc1ccco1
5
[ "O", "C", "C", "C", "C", "N", "C", "C", "C", "H", "H", "H" ]
[ [ -0.9635172704889098, -0.014846979684996531, 1.0842122296879118 ], [ -0.09887989547231171, -0.04015180638439388, 0.020097522619844217 ], [ 1.1200156091280316, -0.09298153961629238, 0.2931476990676713 ], [ 2.519061589168784, -0.03635833598186862, 0.2683747...
-395.547272
-395.534035
-395.545776
-0.013237
-0.001496
-395.545776
0.078485
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CC#Cc1ccco1
6
[ "O", "C", "C", "C", "C", "N", "C", "C", "C", "H", "H", "H" ]
[ [ -0.8692969464796343, 0.07460580693467642, 0.9834311280223941 ], [ -0.153846963855691, 0.05411860738357472, -0.07292255385554347 ], [ 1.2822564037391009, -0.022897135187307405, 0.08323146592680282 ], [ 2.358202073904997, 0.023758669920445098, 0.4155440670...
-395.623316
-395.609808
-395.622765
-0.013508
-0.000551
-395.622765
0.071648
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CC#Cc1ccco1
7
[ "O", "C", "C", "C", "C", "N", "C", "C", "C", "H", "H", "H" ]
[ [ -0.8260554246803073, -0.002553135112615519, 1.1135074132450675 ], [ -0.26673731030454273, -0.04907794483119686, -0.05547440104384162 ], [ 1.3232609195645832, 0.005027952992557937, 0.1081660177814844 ], [ 2.514472159490639, 0.07511297083346573, 0.23587652...
-395.71843
-395.705807
-395.717212
-0.012623
-0.001218
-395.717212
0.080612
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CC#Cc1ccco1
8
[ "O", "C", "C", "C", "C", "N", "C", "C", "C", "H", "H", "H" ]
[ [ -0.8868617873181056, 0.14820960676007555, 1.1442019553842553 ], [ -0.11209840336437267, -0.010375399944970732, -0.20242265567914788 ], [ 1.2452131637124804, 0.13778441232990002, 0.20791740753565544 ], [ 2.5556906044432814, 0.0031616092187066857, 0.306476...
-395.714603
-395.702279
-395.713301
-0.012324
-0.001303
-395.713301
0.083187
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CC#Cc1ccco1
9
[ "O", "C", "C", "C", "C", "N", "C", "C", "C", "H", "H", "H" ]
[ [ -0.9582367058740497, -0.06200453809525513, 1.0719286761650555 ], [ -0.1336481348156068, -0.006482021039084544, 0.07064365766227698 ], [ 1.2309156946888782, 0.023226036854023427, 0.10388779174929232 ], [ 2.5788984117373834, -0.007437986327556979, 0.284449...
-395.790703
-395.773702
-395.789543
-0.017001
-0.00116
-395.789543
0.059379
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CC#Cc1ccco1
10
[ "O", "C", "C", "C", "C", "N", "C", "C", "C", "H", "H", "H" ]
[ [ -0.8657780767060681, 0.05727325194672922, 1.1429541128586702 ], [ 0.007679552032095166, 0.09621117571997287, -0.14686616645408868 ], [ 1.3853996432661253, -0.04091988160939401, 0.22776853021754315 ], [ 2.44534382048677, 0.06220530665548327, 0.26689394968...
-395.665299
-395.658372
-395.664591
-0.006928
-0.000708
-395.664591
0.13851
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CC#Cc1ccco1
11
[ "O", "C", "C", "C", "C", "N", "C", "C", "C", "H", "H", "H" ]
[ [ -0.9324859320940952, -0.018313362646793802, 1.0934202981634626 ], [ -0.0793836429967058, -0.1753065649934153, 0.0220538957772101 ], [ 1.3142849959925123, 0.04838453864552228, 0.01244932065652199 ], [ 2.562267466354744, -0.04006500651327999, 0.27929652202...
-395.788936
-395.777502
-395.788064
-0.011433
-0.000871
-395.788064
0.086488
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CC#Cc1ccco1
12
[ "O", "C", "C", "C", "C", "N", "C", "C", "C", "H", "H", "H" ]
[ [ -0.8773401498797858, -0.05001808470846492, 1.1271069393806314 ], [ -0.16955806023558034, -0.04557534619994001, -0.08620470186087156 ], [ 1.394515755414486, -0.09929971011172482, 0.133250627213992 ], [ 2.348698484513386, 0.03379885178653979, 0.21851864435...
-395.488244
-395.481651
-395.48806
-0.006593
-0.000184
-395.48806
0.134968
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CC#Cc1ccco1
13
[ "O", "C", "C", "C", "C", "N", "C", "C", "C", "H", "H", "H" ]
[ [ -0.8429190467586584, -0.054997184352383266, 0.9488809581139975 ], [ -0.2290494363371544, 0.17868602096216615, -0.08541360244103313 ], [ 1.2777207343500305, 0.04831513488561166, 0.12041811580359046 ], [ 2.4577267767393978, -0.052460872580645176, 0.3743169...
-395.745469
-395.731003
-395.744681
-0.014466
-0.000788
-395.744681
0.068131
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CCC1COC(=O)C1
0
[ "C", "C", "C", "N", "C", "C", "O", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.037689632223897346, -0.1463448414336032, -0.5797369805565245 ], [ -1.4764984976915185, -0.1331806780103786, -0.7692345668203411 ], [ -2.2271353035564476, 0.03110231867831894, 0.4822290460992862 ], [ -2.7994424814487626, 0.15549797104266244, 1.482757467...
-435.262957
-435.258537
-435.262935
-0.00442
-0.000022
-435.262935
0.185258
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CCC1COC(=O)C1
1
[ "C", "C", "C", "N", "C", "C", "O", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.05460433528713013, -0.22449371468938423, -0.6810664535560612 ], [ -1.5231640455250994, -0.18312334806537714, -0.8259342189713196 ], [ -2.2731580944913254, 0.03142954223650709, 0.4704421471905824 ], [ -2.752590512472454, 0.12609352884711747, 1.39073814...
-434.930981
-434.925141
-434.930302
-0.00584
-0.000679
-434.930302
0.162303
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CCC1COC(=O)C1
2
[ "C", "C", "C", "N", "C", "C", "O", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.056612366017247846, -0.20338401319051064, -0.6325872554053109 ], [ -1.498997862422564, -0.10938067129337298, -0.7102589758371689 ], [ -2.2223282943512954, 0.1313542251906366, 0.4646140531505168 ], [ -2.7822292938115836, 0.11760321543444636, 1.478906815...
-435.087606
-435.08661
-435.087598
-0.000996
-0.000008
-435.087598
0.50302
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CCC1COC(=O)C1
3
[ "C", "C", "C", "N", "C", "C", "O", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.08680112629228313, -0.17306393874129525, -0.5473598927872602 ], [ -1.544222961095927, -0.3735645542604804, -0.8746220890279514 ], [ -2.14926573303379, 0.006020786848457263, 0.5394368694351482 ], [ -2.7778076882707525, 0.15628379397736336, 1.51725045382...
-435.031235
-435.029659
-435.031224
-0.001576
-0.00001
-435.031224
0.389785
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CCC1COC(=O)C1
4
[ "C", "C", "C", "N", "C", "C", "O", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.016554892400308562, -0.1409108680826636, -0.6269177826543975 ], [ -1.5175102979850772, -0.3662801955825527, -0.7764824283910657 ], [ -2.2717899893241835, 0.13816571227661034, 0.6749059751110168 ], [ -2.7803296100628763, 0.10405009837913187, 1.563445401...
-434.970063
-434.969537
-434.970052
-0.000526
-0.000011
-434.970052
0.660134
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CCC1COC(=O)C1
5
[ "C", "C", "C", "N", "C", "C", "O", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.005610733661035351, -0.10114284664058223, -0.6781840910189841 ], [ -1.4654050034247974, -0.12550018321540204, -0.7282981037443089 ], [ -2.218958024205124, -0.10963768386155309, 0.5167915400456141 ], [ -2.6774591522381574, 0.15241989395569777, 1.481618...
-435.078774
-435.077809
-435.078769
-0.000965
-0.000005
-435.078769
0.510164
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CCC1COC(=O)C1
6
[ "C", "C", "C", "N", "C", "C", "O", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.049254949912505445, -0.12164151476362305, -0.46723940897266064 ], [ -1.4210943879921198, -0.13873256938180786, -0.7855262160196396 ], [ -2.2703450767541464, 0.11353219608748605, 0.44480579063012293 ], [ -2.8395577896438846, 0.18455117000972707, 1.32687...
-435.07473
-435.074034
-435.074719
-0.000696
-0.000011
-435.074719
0.59359
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CCC1COC(=O)C1
7
[ "C", "C", "C", "N", "C", "C", "O", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.07141714344566868, -0.10049682955110238, -0.7738565492960157 ], [ -1.4706641151937008, -0.1879350718606435, -0.6700239658667285 ], [ -2.3796927422236607, 0.06472121479827565, 0.6396396013918624 ], [ -2.743539738109235, 0.1146299186693549, 1.55216265203...
-434.972015
-434.971479
-434.972014
-0.000536
-0.000002
-434.972014
0.651567
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CCC1COC(=O)C1
8
[ "C", "C", "C", "N", "C", "C", "O", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.003521542021524743, -0.24302807259057702, -0.5688927130023236 ], [ -1.4417505088660234, -0.18375314682731844, -0.8861360007530371 ], [ -2.241258166637449, -0.11441571267239531, 0.39311212474616297 ], [ -2.8894683968246118, 0.27108809202221146, 1.644363...
-435.019278
-435.003716
-435.017095
-0.015562
-0.002183
-435.017095
0.069547
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CCC1COC(=O)C1
9
[ "C", "C", "C", "N", "C", "C", "O", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.04049014622655092, -0.17932762057464885, -0.4293998836134882 ], [ -1.457630344242089, -0.11373235271539082, -0.6151850968750519 ], [ -2.281352883634946, 0.08920740989252482, 0.41612189948296996 ], [ -2.797916075951751, 0.08197155707402774, 1.5333502738...
-435.078434
-435.076455
-435.078408
-0.001979
-0.000026
-435.078408
0.338593
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CCC1COC(=O)C1
10
[ "C", "C", "C", "N", "C", "C", "O", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.006188066365983784, -0.2434989829914136, -0.7117488466051975 ], [ -1.4235095420660113, -0.22732871654652728, -0.8504811650672313 ], [ -2.3331097123923565, 0.0015729946264755289, 0.5135914149272744 ], [ -2.831696030965133, 0.15327295417024311, 1.493087...
-434.990541
-434.989417
-434.990533
-0.001123
-0.000007
-434.990533
0.472597
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CCC1COC(=O)C1
11
[ "C", "C", "C", "N", "C", "C", "O", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.06522066674558005, -0.19640194027884728, -0.6677055441576799 ], [ -1.4190297389634399, -0.16844014564982948, -0.7995799878997167 ], [ -2.150704129842928, 0.027687386539232604, 0.4651165900071782 ], [ -2.882929969213805, 0.2179001580841758, 1.5269492014...
-435.138912
-435.129595
-435.138538
-0.009317
-0.000375
-435.138538
0.100578
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CCC1COC(=O)C1
12
[ "C", "C", "C", "N", "C", "C", "O", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.13952398301911817, -0.1409791210603761, -0.45566369599802453 ], [ -1.5087022436942554, -0.1304046825771545, -0.7866980984453932 ], [ -2.3553859721803647, 0.19289697375417209, 0.401010865383391 ], [ -2.7289593422777174, 0.19268880957870865, 1.3990831570...
-435.057073
-435.055914
-435.057035
-0.001159
-0.000038
-435.057035
0.471425
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
N#CCC1COC(=O)C1
13
[ "C", "C", "C", "N", "C", "C", "O", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.02417074251386314, -0.12762402484331278, -0.4794003366628828 ], [ -1.368242595011146, -0.31828107617694257, -0.756577351937668 ], [ -2.266688434904134, -0.050641937266149815, 0.48561784655978707 ], [ -2.6364809228632398, 0.1932735651490467, 1.50508272...
-434.89855
-434.892933
-434.898176
-0.005617
-0.000373
-434.898176
0.16016
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(CC)C(F)(F)F
0
[ "C", "C", "C", "C", "F", "F", "F", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.6591319545439678, -1.4288811830433787, -1.0761501333681571 ], [ -1.4744585510335617, -0.038751643346738515, -0.4826915432789372 ], [ -0.22291378829244207, 0.10225729654070596, 0.4129469133475978 ], [ -0.25453535372689284, 1.4658299601358469, 1.1035288...
-531.765145
-531.765031
-531.765145
-0.000114
-0
-531.765145
0.897571
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(CC)C(F)(F)F
1
[ "C", "C", "C", "C", "F", "F", "F", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.537089507461519, -1.2670756912690107, -1.0141593682287464 ], [ -1.5318562947789478, -0.052825545802825113, -0.41086072746057184 ], [ -0.24024282053990642, 0.18846363683020828, 0.4475007648417735 ], [ -0.1572924365393808, 1.4556531332791085, 1.11649476...
-531.595009
-531.594733
-531.595007
-0.000276
-0.000002
-531.595007
0.784548
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(CC)C(F)(F)F
2
[ "C", "C", "C", "C", "F", "F", "F", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7107714502179787, -1.5215707803629368, -1.1764277690842406 ], [ -1.360413907225682, -0.0735317424532778, -0.4614706243623515 ], [ -0.1681919501810403, 0.14664720546287097, 0.4937304004374455 ], [ -0.29057837785484636, 1.3547977463871712, 1.10866589795...
-531.587757
-531.587569
-531.587756
-0.000189
-0.000001
-531.587756
0.84177
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(CC)C(F)(F)F
3
[ "C", "C", "C", "C", "F", "F", "F", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.5567978108791944, -1.5356921310582883, -1.0612176189952414 ], [ -1.4754460612504634, 0.0986686581621591, -0.5246974872938406 ], [ -0.08751078721389577, 0.150512624959492, 0.3888158360450255 ], [ -0.22975810911167202, 1.5259454960037433, 0.989987498787...
-531.57242
-531.572161
-531.572418
-0.000259
-0.000001
-531.572418
0.795336
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(CC)C(F)(F)F
4
[ "C", "C", "C", "C", "F", "F", "F", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.5669199797544764, -1.373218409554505, -1.1295234849354658 ], [ -1.4044414132906606, 0.1346576424918583, -0.45364653427791857 ], [ -0.17301636641341592, 0.09513806847149091, 0.4282210746712658 ], [ -0.3318666019270973, 1.4354293228191266, 1.15765048806...
-531.63481
-531.634733
-531.63481
-0.000076
-0
-531.63481
0.929212
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(CC)C(F)(F)F
5
[ "C", "C", "C", "C", "F", "F", "F", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.6751912730882317, -1.47032026069938, -1.0709636070051007 ], [ -1.5331084766560221, 0.07514396262099585, -0.3598176056191869 ], [ -0.3253924729039543, 0.16952658403130605, 0.43042673256099534 ], [ -0.053597917617859175, 1.5907811428265466, 1.0450829640...
-531.399649
-531.399285
-531.399647
-0.000365
-0.000003
-531.399647
0.734173
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(CC)C(F)(F)F
6
[ "C", "C", "C", "C", "F", "F", "F", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.6607571937744716, -1.3478846919500638, -1.1395816403964423 ], [ -1.5130166882984821, 0.08252568241268504, -0.32071086937091253 ], [ -0.25758149368749816, 0.2032919445580999, 0.3437750037614782 ], [ -0.22443285351527495, 1.4241494843034868, 1.049344453...
-531.568202
-531.567592
-531.568198
-0.000611
-0.000004
-531.568198
0.622317
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(CC)C(F)(F)F
7
[ "C", "C", "C", "C", "F", "F", "F", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.7452193219116807, -1.4780147606555878, -1.1083494298280854 ], [ -1.6225571415783497, -0.11501161239466617, -0.5154030330922488 ], [ -0.26815070093521476, 0.13546644743912567, 0.3745491250072349 ], [ -0.3697732186461031, 1.435196169093591, 1.1366910101...
-531.534817
-531.534343
-531.534815
-0.000473
-0.000002
-531.534815
0.679614
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(CC)C(F)(F)F
8
[ "C", "C", "C", "C", "F", "F", "F", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.6046482497191847, -1.3441429794844464, -1.1028412652271504 ], [ -1.7273474453950193, 0.02517003344832107, -0.5185607262349377 ], [ -0.3163136747263998, 0.007717040402518055, 0.41256370728570935 ], [ -0.2472674665782749, 1.355618015280867, 1.1967891525...
-531.546648
-531.546419
-531.546648
-0.000229
-0.000001
-531.546648
0.813903
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(CC)C(F)(F)F
9
[ "C", "C", "C", "C", "F", "F", "F", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.5847681724907343, -1.2939113862483502, -1.1022904343017124 ], [ -1.5276556484402282, -0.04983260510034865, -0.4310359732882291 ], [ -0.22837908780082747, 0.1987234463149588, 0.4012504681126444 ], [ -0.25539467505967395, 1.5277980306138252, 1.190451417...
-531.5794
-531.578932
-531.579398
-0.000468
-0.000003
-531.579398
0.682338
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(CC)C(F)(F)F
10
[ "C", "C", "C", "C", "F", "F", "F", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.653942529513813, -1.4676277653444112, -1.0067016734965661 ], [ -1.6224068912405638, -0.04567383471998303, -0.27774416261037876 ], [ -0.2732433835296269, 0.08108323411426234, 0.4496560755411764 ], [ -0.2994771972008868, 1.4901464856222855, 0.9747710609...
-531.468526
-531.46781
-531.468523
-0.000716
-0.000003
-531.468523
0.583864
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(CC)C(F)(F)F
11
[ "C", "C", "C", "C", "F", "F", "F", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.5898397878564607, -1.3865908076115545, -0.9456625162257207 ], [ -1.4694487899789253, 0.12774558571564287, -0.4862252787767896 ], [ -0.24758159454428558, 0.013997955154479949, 0.40772737823174354 ], [ -0.4002382564108973, 1.4219475275276674, 1.04861364...
-531.466905
-531.466439
-531.466903
-0.000466
-0.000002
-531.466903
0.682888
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(CC)C(F)(F)F
12
[ "C", "C", "C", "C", "F", "F", "F", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.695913364546188, -1.4840116205641998, -1.1383266979594682 ], [ -1.4906495461335652, 0.026415784138225026, -0.4821990973980239 ], [ -0.24797524169042262, 0.09974990011509026, 0.3346945214287351 ], [ -0.3128434951300754, 1.3436018814713286, 1.1195964125...
-531.605118
-531.604686
-531.605116
-0.000432
-0.000002
-531.605116
0.699087
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(CC)C(F)(F)F
13
[ "C", "C", "C", "C", "F", "F", "F", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.600985322639997, -1.5441484257617888, -1.2126591891913443 ], [ -1.5350209644977764, -0.018016063971667107, -0.5376371369582167 ], [ -0.18919696825781135, 0.11429032867723456, 0.323935212314026 ], [ -0.26153439248917676, 1.4379233199507864, 1.094961837...
-531.638065
-531.637883
-531.638064
-0.000182
-0.000001
-531.638064
0.846697
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(N)CCN
0
[ "C", "C", "C", "N", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.0992685726658886, 0.7284335539010193, 0.5919361798151463 ], [ -2.612290947681515, 0.668420333462834, 0.7646089100194104 ], [ -0.5876201420874281, -0.10378253939036333, -0.5980033905121322 ], [ -0.8235297435620701, -1.5368755951324595, -0.3999111332011...
-306.233457
-306.233395
-306.233457
-0.000063
-0
-306.233457
0.941216
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(N)CCN
1
[ "C", "C", "C", "N", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.0375825718695606, 0.6369828680039997, 0.6236090507095465 ], [ -2.5677749080620735, 0.5661305099375704, 0.6649114418481894 ], [ -0.8423639490889856, -0.057013187413163795, -0.5480401961232262 ], [ -0.897524947580411, -1.636993717422478, -0.458400028324...
-305.962597
-305.962425
-305.962595
-0.000172
-0.000002
-305.962595
0.854597
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(N)CCN
2
[ "C", "C", "C", "N", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.1569128380335583, 0.8974510500590432, 0.5913564503567853 ], [ -2.6004802878485087, 0.7986762682753925, 0.7921442190408827 ], [ -0.5751803624031558, -0.16222349049521892, -0.5732022026085669 ], [ -0.7016442551980188, -1.5057354439044666, -0.45315985683...
-305.993207
-305.992885
-305.993204
-0.000322
-0.000002
-305.993204
0.75794
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(N)CCN
3
[ "C", "C", "C", "N", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.1161482014871225, 0.7959882698515557, 0.557476957495956 ], [ -2.7391382104842807, 0.7503268502771582, 0.7807106163907195 ], [ -0.4834451913190003, -0.0980231194267368, -0.5995163628876842 ], [ -0.8486074148730869, -1.6427412658395195, -0.5096477004181...
-306.056433
-306.056206
-306.056431
-0.000227
-0.000001
-306.056431
0.816033
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(N)CCN
4
[ "C", "C", "C", "N", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.014916084839716, 0.7546966654985042, 0.5704059065432807 ], [ -2.5909442677603822, 0.6692869857982087, 0.8198641464224639 ], [ -0.5904615991408267, -0.08949960163628995, -0.517792139613317 ], [ -0.9257373566005336, -1.3753977377347804, -0.4936351696119...
-305.956969
-305.956754
-305.956967
-0.000214
-0.000002
-305.956967
0.824917
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(N)CCN
5
[ "C", "C", "C", "N", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.0350762973079484, 0.7720653746429036, 0.6562529544003296 ], [ -2.657629062105373, 0.584598604981815, 0.8741760589781195 ], [ -0.8401440419585144, -0.11658685451825054, -0.5094049522581754 ], [ -0.8804750633785532, -1.5503414940926954, -0.4239126865978...
-305.996738
-305.996667
-305.996737
-0.00007
-0
-305.996737
0.934642
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(N)CCN
6
[ "C", "C", "C", "N", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.1741123353400298, 0.7475656449121568, 0.591702395170948 ], [ -2.6388691435925975, 0.5663430848561496, 0.7428129115357389 ], [ -0.5914872473117538, -0.1676710618765399, -0.489206402487131 ], [ -0.7321768968089393, -1.5531744421030045, -0.24843061191765...
-306.034653
-306.034423
-306.034652
-0.00023
-0.000001
-306.034652
0.813832
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(N)CCN
7
[ "C", "C", "C", "N", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.0703065131789602, 0.5419811808189028, 0.6428267595365034 ], [ -2.563035604014458, 0.6901949001868534, 0.7935561755146942 ], [ -0.5602029584216767, -0.17209194226586266, -0.46813534992223926 ], [ -0.8514227895437024, -1.5238783614551585, -0.39136650270...
-305.993869
-305.99338
-305.993866
-0.000489
-0.000003
-305.993866
0.672823
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(N)CCN
8
[ "C", "C", "C", "N", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.1571533665118212, 0.6600556779431562, 0.5627563206893083 ], [ -2.611510707560895, 0.5846837024878404, 0.6314119444662297 ], [ -0.7044602241659291, -0.11258880962403435, -0.6083079766761786 ], [ -0.8603218310098748, -1.5434532146182804, -0.284786308252...
-306.05727
-306.057204
-306.05727
-0.000066
-0
-306.05727
0.938412
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(N)CCN
9
[ "C", "C", "C", "N", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.081702021164512, 0.6520592262041772, 0.5771790841951485 ], [ -2.6696136038719893, 0.7936265156024507, 0.8596887310925074 ], [ -0.5298985570755649, -0.16532448685529078, -0.5882209347464716 ], [ -0.8172040586486552, -1.447336982621256, -0.5271458644049...
-305.974103
-305.973446
-305.974094
-0.000657
-0.000009
-305.974094
0.606838
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(N)CCN
10
[ "C", "C", "C", "N", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.9936344209805336, 0.6591926596392896, 0.4803818703600405 ], [ -2.6179565160322613, 0.7444924403545191, 0.8833639665978169 ], [ -0.6037867125009934, -0.08162252744014473, -0.6393389766485911 ], [ -0.7913170219119796, -1.5452992693138414, -0.28520455481...
-306.108965
-306.108872
-306.108965
-0.000093
-0.000001
-306.108965
0.915225
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(N)CCN
11
[ "C", "C", "C", "N", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.9770937867864141, 0.6183493249816177, 0.46805212429018284 ], [ -2.642865441412072, 0.7262383334941039, 0.7976271172164727 ], [ -0.5710511107351094, -0.18542750921368734, -0.7225168057005432 ], [ -0.8578171310687354, -1.5411479940160697, -0.39271431799...
-306.033266
-306.033194
-306.033266
-0.000071
-0
-306.033266
0.933514
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(N)CCN
12
[ "C", "C", "C", "N", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.153670962660923, 0.6325702739017256, 0.6857437757318787 ], [ -2.5966068949884056, 0.6146324127926663, 0.7350769549187016 ], [ -0.5540703262097045, -0.02598308644773978, -0.6449786159156636 ], [ -0.8337000918972018, -1.545744059049884, -0.3170382948721...
-306.053335
-306.053235
-306.053335
-0.000101
-0.000001
-306.053335
0.908784
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CCC(N)CCN
13
[ "C", "C", "C", "N", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -1.0149284443377797, 0.7942417701187356, 0.5453006381282935 ], [ -2.5609688793147742, 0.7520825398117881, 0.7477541088812812 ], [ -0.593976660704306, -0.15341285067594768, -0.5563223861278148 ], [ -0.8941794712631551, -1.3645316444203603, -0.325011330108...
-306.040221
-306.040048
-306.04022
-0.000173
-0.000001
-306.04022
0.853186
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CC1=C2N=CN=CN2NN1
0
[ "C", "N", "C", "N", "C", "C", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.278489328957367, -0.38855510757873135, 0.057690658490534674 ], [ -2.722704814266348, 0.8285085442036908, -0.04249367219714897 ], [ -1.7716348828941604, 1.8262650775355864, 0.1358066721674197 ], [ -0.48320500913392506, 1.6711564391161489, 0.28558278022...
-465.289442
-465.285012
-465.289241
-0.004431
-0.000202
-465.289241
0.191244
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CC1=C2N=CN=CN2NN1
1
[ "C", "N", "C", "N", "C", "C", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.275144998374991, -0.5692314077614863, 0.06758049910074172 ], [ -2.7057131250237267, 0.8346971099743659, -0.11596028018407187 ], [ -1.7376645054614883, 1.8859172969605535, 0.1256610041414969 ], [ -0.4927115890502565, 1.6667020400967063, 0.3996082956035...
-465.056927
-465.052354
-465.056331
-0.004573
-0.000596
-465.056331
0.200924
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CC1=C2N=CN=CN2NN1
2
[ "C", "N", "C", "N", "C", "C", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.4826890252038476, -0.3736225468680912, -0.04205036709898395 ], [ -2.8221571105992185, 0.8761377119721523, -0.17682624749914688 ], [ -1.8034489794245212, 1.946347584730415, 0.029588199814281457 ], [ -0.4454361209952991, 1.648936511485319, 0.31759022016...
-465.069954
-465.061864
-465.069283
-0.00809
-0.000671
-465.069283
0.118784
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CC1=C2N=CN=CN2NN1
3
[ "C", "N", "C", "N", "C", "C", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.281696941390928, -0.37012920463149784, 0.048865952327917725 ], [ -2.7510657624289165, 0.9013855749921957, -0.14135601164462613 ], [ -1.8119065270943417, 1.8982999788427783, 0.02112205714154035 ], [ -0.5674269060882533, 1.6969990283150458, 0.2604907890...
-464.935397
-464.923712
-464.934388
-0.011685
-0.001008
-464.934388
0.085642
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CC1=C2N=CN=CN2NN1
4
[ "C", "N", "C", "N", "C", "C", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.3730587742576517, -0.43850352531639897, 0.26625984367480765 ], [ -2.7252154284836516, 0.9848137177796855, -0.06907985244436243 ], [ -1.7776512610599449, 1.8451923428881554, 0.13730361899511195 ], [ -0.4562076483996673, 1.71392449496809, 0.385047933967...
-465.13764
-465.131641
-465.13634
-0.006
-0.001301
-465.13634
0.175474
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CC1=C2N=CN=CN2NN1
5
[ "C", "N", "C", "N", "C", "C", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.2043389721952527, -0.24071970132586476, -0.1987197062910923 ], [ -2.912171391057138, 0.7846645407069482, -0.05007790315772014 ], [ -1.6033354155083401, 1.8328218676793713, 0.08624719312415437 ], [ -0.5244187320689682, 1.5478454968251831, 0.42280541995...
-465.019688
-465.016609
-465.019626
-0.003079
-0.000063
-465.019626
0.248998
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CC1=C2N=CN=CN2NN1
6
[ "C", "N", "C", "N", "C", "C", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.4209565323094897, -0.45479773580398747, 0.08872514939740042 ], [ -2.775980456692007, 0.9393709939652315, -0.18384436729019704 ], [ -1.67310852116174, 1.7768041401269696, 0.15885868231436998 ], [ -0.5801445606031993, 1.7806989526281678, 0.2386666539618...
-464.976235
-464.971573
-464.976057
-0.004662
-0.000179
-464.976057
0.182355
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CC1=C2N=CN=CN2NN1
7
[ "C", "N", "C", "N", "C", "C", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.32012876545112, -0.42840214737310167, 0.24149265080356297 ], [ -2.811875023934027, 0.8505391789683711, -0.07348984353811552 ], [ -1.73626611694656, 1.8676821390425564, 0.04935194426599683 ], [ -0.3218547881078151, 1.6567408344257943, 0.184414552455446...
-465.084915
-465.079713
-465.084368
-0.005202
-0.000547
-465.084368
0.176849
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CC1=C2N=CN=CN2NN1
8
[ "C", "N", "C", "N", "C", "C", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.176425415117987, -0.295363042929987, 0.15345397754404408 ], [ -2.6486785929994547, 0.8851462594838826, -0.1105817600489272 ], [ -1.6838386778258068, 1.691103643543532, 0.13150934145521467 ], [ -0.5133212545740671, 1.7073595627839175, 0.197880958359030...
-465.037981
-465.03418
-465.037928
-0.003801
-0.000052
-465.037928
0.210604
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CC1=C2N=CN=CN2NN1
9
[ "C", "N", "C", "N", "C", "C", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.263447470463994, -0.4192803964237709, -0.012367190470830805 ], [ -2.658614060371374, 0.8022286111705836, -0.07874723984920626 ], [ -1.7296394695442394, 1.8517167712990525, 0.09584330326977758 ], [ -0.46594103230871825, 1.6589434601315631, 0.4361650273...
-465.066045
-465.062442
-465.065858
-0.003603
-0.000186
-465.065858
0.226419
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CC1=C2N=CN=CN2NN1
10
[ "C", "N", "C", "N", "C", "C", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.3518489086628627, -0.4033724893471772, 0.22474341909806322 ], [ -2.679253185386055, 0.8896027635802201, 0.02456465144068829 ], [ -1.8449175814481131, 1.8107880575780881, 0.14848197385991535 ], [ -0.5962504450518197, 1.8379361122482276, 0.2945678069287...
-465.097908
-465.091024
-465.097416
-0.006883
-0.000491
-465.097416
0.135281
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CC1=C2N=CN=CN2NN1
11
[ "C", "N", "C", "N", "C", "C", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.3055602511709274, -0.3654383557080039, 0.031988936181449434 ], [ -2.833530129038503, 0.7068901814698112, -0.033737054422994565 ], [ -1.805511003348052, 1.8737710185743013, 0.06994157092838009 ], [ -0.21417467172524735, 1.5861765241826147, 0.2728506094...
-465.090324
-465.071912
-465.088066
-0.018412
-0.002258
-465.088066
0.058296
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CC1=C2N=CN=CN2NN1
12
[ "C", "N", "C", "N", "C", "C", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.1110376918996563, -0.33796351714407546, 0.021186667850358158 ], [ -2.6310581061905145, 0.7716386561056893, -0.15065915550734668 ], [ -1.7448745282834557, 1.8360771972742145, 0.14377943947613556 ], [ -0.6417265754451283, 1.5896571038901686, 0.243597217...
-465.083592
-465.081582
-465.08354
-0.00201
-0.000052
-465.08354
0.338095
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
CC1=C2N=CN=CN2NN1
13
[ "C", "N", "C", "N", "C", "C", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.321724427798314, -0.4336652624481978, -0.0970546674515411 ], [ -2.557264935068993, 0.8234504201216729, -0.09281938697980859 ], [ -1.8918872416685488, 1.7685965289491272, 0.187791552665287 ], [ -0.44122219167621823, 1.7062665134652826, 0.25296514815378...
-465.00423
-464.998584
-465.003873
-0.005646
-0.000357
-465.003873
0.158999
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
C=CCOC(C)=N
0
[ "C", "C", "C", "O", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.9486146700444293, 0.7248497244981571, -0.9815677619449491 ], [ -1.8794947174112986, -0.07997018134167373, -1.0447431097275204 ], [ -0.9672787668330931, -0.3798569649625086, 0.10629858597830893 ], [ 0.3579149089316547, -0.009661029372482146, -0.2959994...
-323.738456
-323.724476
-323.738301
-0.013981
-0.000155
-323.738301
0.067452
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
C=CCOC(C)=N
1
[ "C", "C", "C", "O", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.9344055891218654, 0.688732253452722, -0.9745478077628017 ], [ -1.9060107180526198, -0.0932972000767045, -1.0002952511095593 ], [ -0.8280954050329203, -0.41546083637477016, 0.23384131933168337 ], [ 0.31012679990709957, 0.019002773252948045, -0.39432289...
-323.597255
-323.583246
-323.597112
-0.01401
-0.000143
-323.597112
0.067267
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
C=CCOC(C)=N
2
[ "C", "C", "C", "O", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.9454596315174446, 0.6248493973317641, -1.0596037326471073 ], [ -1.9004784380589037, -0.09682713043377598, -1.0389512507530805 ], [ -0.754649099130859, -0.4265013544908378, 0.24029316888211535 ], [ 0.38603137702244095, 0.016013269902955034, -0.34656745...
-323.460727
-323.443932
-323.459666
-0.016795
-0.001061
-323.459666
0.059759
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
C=CCOC(C)=N
3
[ "C", "C", "C", "O", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.860984860015972, 0.687056974917434, -1.0806828229614405 ], [ -2.0462403696116924, -0.08956612984757176, -0.9627337506125723 ], [ -1.0535747059965062, -0.30220134481170796, 0.011395403205352067 ], [ 0.3087862081823666, -0.07816864553677393, -0.33610520...
-323.565597
-323.557598
-323.565449
-0.007999
-0.000147
-323.565449
0.112975
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
C=CCOC(C)=N
4
[ "C", "C", "C", "O", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.908960781153687, 0.7369052681671472, -0.9122924137735675 ], [ -1.7668500489685925, -0.00581666331359712, -1.0092946648362797 ], [ -0.8303776692093192, -0.36516735900345126, 0.008998636997876702 ], [ 0.2786274405006389, 0.037794712495461326, -0.1697206...
-323.593776
-323.579379
-323.593629
-0.014396
-0.000146
-323.593629
0.065574
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
C=CCOC(C)=N
5
[ "C", "C", "C", "O", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.939556299680116, 0.6575990612503771, -1.0052548670348966 ], [ -1.9308793380063174, -0.028843379969034307, -0.9976184465305452 ], [ -0.9752216992397801, -0.15469009811931722, 0.1329046321951998 ], [ 0.5230501540048613, -0.00230086076155263, -0.23751423...
-323.53182
-323.526311
-323.531742
-0.005508
-0.000077
-323.531742
0.155494
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
C=CCOC(C)=N
6
[ "C", "C", "C", "O", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -3.073355043767703, 0.7128116675752719, -0.8449148390625307 ], [ -1.9794169932577799, -0.07198890211057157, -1.0637805085806782 ], [ -1.0047566655638012, -0.3181382538367172, 0.07261433008947263 ], [ 0.4253780479134106, -0.03230082996692742, -0.235871745...
-323.600337
-323.584323
-323.600025
-0.016013
-0.000312
-323.600025
0.059875
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
C=CCOC(C)=N
7
[ "C", "C", "C", "O", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.944305276137173, 0.748987305615628, -0.9630908973764057 ], [ -1.9812373627850486, -0.18362980966334047, -1.092665299312372 ], [ -1.0066049935722416, -0.312528768405879, 0.06234847601140529 ], [ 0.4302080325639194, 0.008020019682278773, -0.326501957031...
-323.680786
-323.667414
-323.680578
-0.013372
-0.000207
-323.680578
0.0706
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
C=CCOC(C)=N
8
[ "C", "C", "C", "O", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -3.0733576922064056, 0.7662621312240031, -1.0344070494586561 ], [ -1.9529175870191415, -0.06052672250172064, -1.024422145021119 ], [ -1.0152218308982406, -0.3988130943721613, 0.1365870512764023 ], [ 0.3732987183914108, -0.0214000097718604, -0.25444758957...
-323.615694
-323.599357
-323.615041
-0.016336
-0.000653
-323.615041
0.059938
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
C=CCOC(C)=N
9
[ "C", "C", "C", "O", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.9601506222953584, 0.6986907301751916, -1.1221994664401953 ], [ -1.9186630322079459, -0.10122982018154367, -1.0704804332084317 ], [ -0.9829170650618578, -0.36064697878674123, 0.15539860203364858 ], [ 0.3224458267505928, 0.08857068445190297, -0.37520378...
-323.545883
-323.529436
-323.545406
-0.016447
-0.000476
-323.545406
0.058926
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
C=CCOC(C)=N
10
[ "C", "C", "C", "O", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.9605468066497242, 0.9403400919883269, -0.9863916930042246 ], [ -1.9430312451390606, -0.19450042331244422, -0.9380662812219879 ], [ -1.0136441262978606, -0.4164268528429199, 0.13728067729923812 ], [ 0.32652115850245117, 0.0014857441152394454, -0.278156...
-323.607834
-323.583275
-323.607265
-0.024559
-0.000569
-323.607265
0.040016
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
C=CCOC(C)=N
11
[ "C", "C", "C", "O", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -3.005688073128217, 0.7433951633961071, -0.9904587793626657 ], [ -1.8809381839531152, -0.16863231984507648, -0.9145242740269688 ], [ -1.0725439186203518, -0.4682003515728014, 0.10657106413870773 ], [ 0.2990701581476653, 0.05331792763247954, -0.2569825560...
-323.661334
-323.644046
-323.661012
-0.017288
-0.000322
-323.661012
0.055661
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
C=CCOC(C)=N
12
[ "C", "C", "C", "O", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -3.0396292983958038, 0.8031842672540557, -0.9097343175989242 ], [ -1.8821980942821397, -0.05982666200960407, -1.0488876905985693 ], [ -0.9610753906570405, -0.3525186806812084, 0.15626302773360073 ], [ 0.17554910338726576, 0.008439152513540075, -0.3623458...
-323.58506
-323.562102
-323.58448
-0.022958
-0.00058
-323.58448
0.042775
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
C=CCOC(C)=N
13
[ "C", "C", "C", "O", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -2.847527463398221, 0.8059098217495049, -1.113698065559195 ], [ -1.8512987853729241, -0.09452176397079518, -0.9982822351145841 ], [ -0.9103420000487684, -0.3282079144080274, -0.00894803369693585 ], [ 0.4040517035932216, -0.023021059544249583, -0.33076822...
-323.546072
-323.535188
-323.545928
-0.010884
-0.000144
-323.545928
0.085181
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
C=C(C)CC(=O)C(C)C
0
[ "C", "C", "C", "C", "C", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.7427615896757774, 0.9187013517291286, 0.6228875549175944 ], [ 1.881697154552331, 0.3079400892185645, -0.16251400081494188 ], [ 3.0804714400836493, -0.07621311156074377, 0.6626258592884814 ], [ 1.877886588594418, 0.12398135801391254, -1.493952546585463 ...
-385.798417
-385.789146
-385.79831
-0.009272
-0.000107
-385.79831
0.098382
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3
C=C(C)CC(=O)C(C)C
1
[ "C", "C", "C", "C", "C", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.6507354496344285, 0.7634863034130066, 0.544370116645988 ], [ 1.8124271610287197, 0.2587898843314781, -0.15284570705309486 ], [ 3.059780645092847, -0.18252537260987295, 0.5170535050483323 ], [ 1.7683913501826352, 0.2836889002842823, -1.3892742856437277 ...
-385.556754
-385.554043
-385.556737
-0.002712
-0.000017
-385.556737
0.2707
confident
(6,6)
6-31g
fci/mp2/ite-m3
ite-m3