15
MeNHC, wB97X-D/def2-TZVP Energy=-304.81125 hartrees, Gibbs Correction=253.08 kJ/mol
N      -4.54087      0.09778     -0.25648
N      -2.44606     -0.06277     -0.04401
C      -4.10012      1.34439      0.14115
C      -2.76413      1.24203      0.27644
C      -3.53289     -0.80231     -0.38175
C      -5.92452     -0.22317     -0.51937
C      -1.10280     -0.59367     -0.02859
H      -4.75973      2.18179      0.29129
H      -2.02935      1.97257      0.56847
H      -6.31360      0.38612     -1.33700
H      -6.53485     -0.05675      0.36994
H      -5.97322     -1.27225     -0.79819
H      -0.46814     -0.05884     -0.73737
H      -1.15800     -1.64055     -0.31430
H      -0.66728     -0.51424      0.96901
11
NOHC, wB97X-D/def2-TZVP Energy=-285.35073 hartrees, Gibbs Correction=153.381 kJ/mol
O      -3.38709      0.46117      0.05388
N      -5.42920      1.02647      0.09174
C      -4.69906      2.18351      0.34015
C      -3.42310      1.79815      0.31014
C      -6.87201      0.96332      0.02957
C      -4.63634     -0.04290     -0.08665
H      -5.15006      3.14503      0.50901
H      -7.24797      1.60763     -0.76586
H      -7.30831      1.27283      0.97986
H      -7.14814     -0.06708     -0.17775
H      -2.49073      2.31635      0.44277
11
NSHC, wB97X-D/def2-TZVP Energy=-608.33344 hartrees, Gibbs Correction=142.92 kJ/mol
S      -3.10856      0.21547      0.02041
N      -5.42650      0.95642      0.07845
C      -4.69970      2.11407      0.32422
C      -3.37691      1.89452      0.32940
C      -6.88125      0.99891      0.03693
C      -4.75757     -0.18905     -0.11518
H      -5.21622      3.04868      0.48321
H      -7.21678      1.68151     -0.74484
H      -7.27663      1.32980      0.99806
H      -7.23517     -0.00451     -0.17794
H      -2.59671      2.61866      0.49418
11
NSeHC, wB97X-D/def2-TZVP Energy=-2611.7395 hartrees, Gibbs Correction=136.781 kJ/mol
Se     -2.99301      0.13197      0.01125
N      -5.42673      0.93288      0.07354
C      -4.69754      2.09732      0.32018
C      -3.37083      1.93397      0.33705
C      -6.88355      1.01054      0.03912
C      -4.81346     -0.23700     -0.12445
H      -5.23676      3.02096      0.47482
H      -7.20501      1.70516     -0.73796
H      -7.26525      1.34725      1.00383
H      -7.26234      0.01693     -0.17828
H      -2.63753      2.70449      0.50779
11
NTeHC, wB97X-D/def2-TZVP Energy=-478.20533 hartrees, Gibbs Correction=131.727 kJ/mol
Te     -2.83915      0.01447     -0.00882
N      -5.42924      0.90546      0.06743
C      -4.69368      2.07501      0.31725
C      -3.36189      1.97644      0.34565
C      -6.88742      1.02934      0.04198
C      -4.87986     -0.29020     -0.14015
H      -5.25879      2.98499      0.47164
H      -7.19170      1.72696     -0.73950
H      -7.25056      1.38674      1.00650
H      -7.29757      0.04585     -0.16346
H      -2.70213      2.80943      0.52836
15
MeNHC triplet, wB97X-D/def2-TZVP Energy=-304.67331 hartrees, Gibbs Correction=242.713 kJ/mol
N      -4.71491     -0.03530      0.27650
N      -2.40505     -0.21330      0.51341
C      -4.14461      1.22448      0.52620
C      -2.81638      1.12206      0.66265
C      -3.61620     -0.90198      0.35885
C      -5.71391     -0.18017     -0.76766
C      -1.25079     -0.52231     -0.31216
H      -4.77095      2.09399      0.64951
H      -2.10309      1.88817      0.92304
H      -5.28777     -0.04106     -1.76987
H      -6.50273      0.55606     -0.60969
H      -6.15586     -1.17383     -0.70643
H      -1.44037     -0.33157     -1.37658
H      -0.98648     -1.57103     -0.18275
H      -0.40646      0.08590      0.01421
11
NOHC triplet, wB97X-D/def2-TZVP Energy=-285.22328 hartrees, Gibbs Correction=143.199 kJ/mol
O      -3.44282      0.40041      0.48611
N      -5.46687      1.06302     -0.41293
C      -4.69530      2.18409     -0.02559
C      -3.53145      1.77337      0.47542
C      -6.82834      0.94944      0.10351
C      -4.55279      0.02249     -0.23167
H      -5.05817      3.18945     -0.16110
H      -7.38613      1.84494     -0.17118
H      -6.84675      0.83137      1.19345
H      -7.31193      0.09036     -0.35769
H      -2.67146      2.31554      0.82855
11
NSHC triplet, wB97X-D/def2-TZVP Energy=-608.22600 hartrees, Gibbs Correction=131.379 kJ/mol
S      -3.00688      0.15861      0.15998
N      -5.46898      0.99582     -0.01926
C      -4.69332      2.11721      0.16621
C      -3.37828      1.87858      0.29767
C      -6.90880      0.98828      0.04331
C      -4.70891     -0.13125      0.29019
H      -5.16980      3.08658      0.19612
H      -7.28774      1.93515     -0.33881
H      -7.27127      0.84281      1.06653
H      -7.29631      0.18360     -0.58172
H      -2.60170      2.60912      0.44665
11
NSeHC triplet, wB97X-D/def2-TZVP Energy=-2611.64174 hartrees, Gibbs Correction=127.096 kJ/mol
Se     -3.05160     -0.01377      0.15161
N      -5.53818      1.07869      0.59049
C      -4.70294      2.14329      0.27679
C      -3.41432      1.85741      0.05373
C      -6.87028      0.99373      0.01657
C      -4.79550     -0.03944      0.89774
H      -5.13465      3.13470      0.23210
H      -7.34548      1.97313      0.07433
H      -7.46520      0.28628      0.59120
H      -6.83940      0.67098     -1.02931
H      -2.63446      2.57947     -0.12836
11
NTeHC triplet, wB97X-D/def2-TZVP Energy=-478.12174 hartrees, Gibbs Correction=123.070 kJ/mol
Te     -2.90321      0.16274     -0.66166
N      -5.50555      0.88096      0.44541
C      -4.72189      2.01981      0.62394
C      -3.44220      1.99163      0.23039
C      -6.86263      1.01557     -0.06128
C      -4.76201     -0.24417      0.23960
H      -5.20199      2.88279      1.07046
H      -6.86639      1.23613     -1.13368
H      -7.36783      1.82224      0.47052
H      -7.40409      0.08844      0.11517
H      -2.75418      2.80834      0.38800
20
NOHC tBu, wB97X-D/def2-TZVP Energy=-403.30844 hartrees, Gibbs Correction=361.979 kJ/mol
C       0.03150     -0.04815     -0.06457
N       1.38806     -0.63005     -0.01836
C       2.30129     -0.53031     -0.99825
O       3.37153     -1.20633     -0.51644
C       3.11684     -1.70453      0.72353
C       1.87674     -1.35868      1.06501
H       1.31324     -1.56148      1.95706
H       3.89042     -2.26385      1.21785
C      -0.10904      0.94838      1.08694
H       0.01353      0.46533      2.05805
H       0.63691      1.73942      0.99947
H      -1.10015      1.40308      1.06317
C      -0.17404      0.66766     -1.39452
H      -0.06437     -0.01721     -2.23368
H      -1.18028      1.09027     -1.40724
H       0.55050      1.46933     -1.52798
C      -0.98740     -1.18047      0.07585
H      -0.85931     -1.90833     -0.72621
H      -0.88894     -1.69877      1.03135
H      -1.99893     -0.77648      0.01898
20
NSHC tBu, wB97X-D/def2-TZVP Energy=-726.29065 hartrees, Gibbs Correction=352.767 kJ/mol
S       2.24794      0.51777     -0.43664
N      -0.11714     -0.01002     -0.14648
C      -1.60920      0.03253     -0.14013
C       0.62864      0.99253     -0.62842
C       1.88243     -1.00811      0.28432
C       0.54915     -1.12203      0.36186
C      -2.09066      1.33984     -0.75524
C      -2.09318     -0.05796      1.30801
C      -2.13241     -1.14306     -0.96708
H      -0.00325     -1.95606      0.76307
H       2.61523     -1.72806      0.60878
H      -1.72486      2.19983     -0.19711
H      -3.18217      1.34382     -0.74276
H      -1.74546      1.44497     -1.78223
H      -3.18075      0.01973      1.33620
H      -1.67393      0.75698      1.89958
H      -1.81678     -1.00287      1.77844
H      -3.22141     -1.10281     -1.01424
H      -1.85516     -2.10625     -0.53631
H      -1.74139     -1.09496     -1.98418
20
NSeHC tBu, wB97X-D/def2-TZVP Energy=-2729.69622 hartrees, Gibbs Correction=346.873 kJ/mol
C       0.00535     -0.01122     -0.04684
N       1.49499     -0.09758      0.09406
C       2.20888      1.06680      0.40117
C       3.53133      0.91098      0.51322
Se      3.93974     -0.88536      0.20385
C       2.13976     -1.25467     -0.06390
H       4.24230      1.68746      0.74216
H       1.67699      1.99665      0.52674
C      -0.32094      0.96222     -1.18063
H       0.13900      0.62805     -2.11167
H      -1.40109      1.00417     -1.32620
H       0.02406      1.97536     -0.97023
C      -0.58114      0.47189      1.28013
H      -0.24986      1.47842      1.53885
H      -1.66990      0.48910      1.21431
H      -0.29548     -0.20291      2.08827
C      -0.56546     -1.38298     -0.38184
H      -0.15214     -1.76821     -1.31203
H      -0.34576     -2.10824      0.39962
H      -1.64802     -1.28629     -0.48459
20
NTeHC tBu, wB97X-D/def2-TZVP Energy=-596.16135 hartrees, Gibbs Correction=341.949 kJ/mol
C       0.00492     -0.01577     -0.04774
N       1.50081     -0.13077      0.08598
C       2.20865      1.04566      0.39769
C       3.53587      0.97056      0.52433
Te      4.11511     -0.97612      0.20014
C       2.09922     -1.30624     -0.08550
H       4.16148      1.81649      0.76019
H       1.64388      1.95771      0.51897
C      -0.30986      0.96009     -1.18282
H       0.14281      0.61627     -2.11391
H      -1.38981      1.01573     -1.32607
H       0.04849      1.96947     -0.97820
C      -0.56746      0.47623      1.28228
H      -0.22904      1.48083      1.53826
H      -1.65646      0.49983      1.22379
H      -0.28151     -0.19910      2.08989
C      -0.59542     -1.37586     -0.37861
H      -0.19427     -1.77108     -1.30974
H      -0.38873     -2.10511      0.40262
H      -1.67606     -1.25515     -0.47711
48
Compound 3 (ref 20), PBE/def2-TZVP Energy=-3324.564 hartrees, Gibbs Correction=865.460 kJ/mol
C      -0.07207      0.01723      0.01737
C      -0.04931     -0.00623      1.52081
C       1.16523     -0.03757      2.22379
N       2.39366     -0.13236      1.48405
C       3.15464      0.94257      1.06640
N       4.23402      0.37197      0.41895
C       4.13403     -1.01492      0.43849
C       2.98901     -1.32859      1.10003
H       2.54350     -2.28771      1.33572
H       4.88879     -1.64547     -0.01609
C       5.32927      1.09599     -0.16623
C       5.31011      1.35800     -1.54550
C       6.41091      2.02070     -2.09915
C       7.49947      2.42757     -1.31895
C       7.47255      2.15307      0.05312
C       6.39868      1.48899      0.65523
C       6.37487      1.23145      2.13584
H       5.53868      1.77855      2.60070
H       6.23309      0.16397      2.36432
H       7.31090      1.56171      2.60425
H       8.31202      2.46639      0.67997
C       8.65509      3.17215     -1.93464
H       8.47498      4.25933     -1.91777
H       9.58976      2.98832     -1.38655
H       8.80801      2.88310     -2.98380
H       6.40969      2.23217     -3.17210
C       4.13100      0.96939     -2.39598
H       3.21732      1.47506     -2.04606
H       4.29898      1.25063     -3.44354
H       3.93390     -0.11299     -2.36075
Se      2.80227      2.71999      1.31870
C       1.21911      0.00740      3.62711
C       0.00706      0.06134      4.32340
C      -1.22718      0.07688      3.66362
C      -1.23290      0.04896      2.26413
H      -2.18681      0.08415      1.73044
C      -2.51800      0.10602      4.43947
H      -2.40297      0.63805      5.39403
H      -3.31903      0.59534      3.86794
H      -2.86061     -0.91537      4.67308
H       0.03045      0.10471      5.41596
C       2.53570      0.04974      4.35350
H       2.38299     -0.00321      5.43901
H       3.19769     -0.77747      4.05652
H       3.06382      0.98858      4.12136
H      -1.10332      0.04118     -0.35829
H       0.45386      0.90932     -0.35847
H       0.42763     -0.86226     -0.41762
34
Compound 4 (ref 20), PBE/def2-TZVP Energy=-3016.3926 hartrees, Gibbs Correction=622.024 kJ/mol
C      -0.00028     -0.00008     -0.01857
N       0.01029     -0.00007      1.45438
C       1.12631     -0.00002      2.28459
C       0.64683      0.00001      3.61514
C       1.53056      0.00004      4.69745
C       2.90082      0.00002      4.42081
C       3.37558     -0.00003      3.10345
C       2.49759     -0.00003      2.01592
H       2.88405     -0.00007      0.99817
H       4.45062     -0.00002      2.91763
H       3.61015      0.00002      5.24961
H       1.17592      0.00002      5.72650
N      -0.74138      0.00002      3.54275
C      -1.14152      0.00000      2.21921
Se     -2.86924      0.00008      1.60872
C      -1.69048      0.00005      4.66819
C      -1.57976     -1.28302      5.49331
H      -1.71700     -2.16581      4.85389
H      -0.61199     -1.37478      6.00615
H      -2.36700     -1.29280      6.26055
C      -1.57938      1.28283      5.49372
H      -1.71624      2.16586      4.85456
H      -2.36680      1.29270      6.26078
H      -0.61173      1.37399      6.00687
H      -2.67133      0.00025      4.16494
C       0.61408      1.28167     -0.58359
H       0.47660      1.30097     -1.67406
H       0.11742      2.16700     -0.16341
H       1.69128      1.35979     -0.38039
C       0.61430     -1.28172     -0.58357
H       0.47664     -1.30114     -1.67402
H       1.69154     -1.35963     -0.38049
H       0.11798     -2.16715     -0.16319
H      -1.07712     -0.00018     -0.25725
50
Compound 6 (ref 20), PBE/def2-TZVP Energy=-3325.7563 hartrees, Gibbs Correction=933.438 kJ/mol
C       0.00056      0.09662      0.04787
C      -0.00525      0.03300      1.55187
C       1.19700     -0.01940      2.28037
N       2.44291     -0.13193      1.58464
C       3.18017      0.90873      1.09662
N       4.22914      0.39546      0.38643
C       4.29009     -1.06864      0.47415
C       2.93800     -1.43019      1.11450
H       3.04108     -2.13743      1.95110
H       2.23618     -1.87157      0.38572
H       4.41817     -1.51897     -0.52120
H       5.14526     -1.38273      1.09823
C       5.31191      1.14753     -0.17135
C       5.32194      1.38844     -1.55679
C       6.41284      2.07164     -2.10450
C       7.47630      2.52057     -1.31336
C       7.43217      2.26382      0.06167
C       6.36580      1.58014      0.65525
C       6.33312      1.34949      2.14087
H       5.49301      1.90267      2.59087
H       6.19402      0.28669      2.39210
H       7.26606      1.68896      2.60937
H       8.25247      2.60795      0.69813
C       8.62081      3.28954     -1.91988
H       8.41848      4.37289     -1.90367
H       9.55517      3.12503     -1.36489
H       8.78797      3.00443     -2.96797
H       6.42459      2.26670     -3.18069
C       4.17186      0.95426     -2.42546
H       3.22611      1.38989     -2.06921
H       4.32839      1.27296     -3.46440
H       4.04394     -0.13999     -2.42949
Se      2.81890      2.68171      1.35627
C       1.20228     -0.00258      3.68722
C      -0.02672      0.04615      4.35315
C      -1.24327      0.07872      3.66181
C      -1.20887      0.07908      2.26280
H      -2.14693      0.13274      1.70270
C      -2.55444      0.10087      4.40323
H      -2.47204      0.65416      5.34922
H      -3.34800      0.56504      3.80137
H      -2.88623     -0.92104      4.65011
H      -0.03086      0.07207      5.44673
C       2.49712      0.01791      4.45362
H       2.30880      0.02720      5.53511
H       3.12870     -0.85549      4.22707
H       3.07960      0.91552      4.19376
H      -1.02143      0.19087     -0.34168
H       0.58566      0.96395     -0.29574
H       0.44709     -0.80224     -0.40636
66
Compound 7 (ref 20), PBE/def2-TZVP Energy=-4479.028 hartrees, Gibbs Correction=1227.309 kJ/mol
C       0.04952     -0.09658     -0.01116
C       0.00323     -0.06332      1.50869
C       1.16433     -0.04210      2.30766
N       2.44670     -0.08749      1.65200
C       3.17298      1.02152      1.25000
N       4.29724      0.51172      0.62215
C       4.26070     -0.88408      0.63804
C       3.11373     -1.25552      1.27584
Cl      2.52773     -2.81514      1.60459
Cl      5.47376     -1.85982     -0.03994
C       5.35662      1.30557      0.05270
C       5.26071      1.68304     -1.30157
C       6.31963      2.42404     -1.84033
C       7.41999      2.77715     -1.06296
C       7.48050      2.39939      0.27606
C       6.45073      1.65670      0.86747
C       6.54283      1.27335      2.33621
C       6.62309      2.51865      3.23389
H       5.75863      3.17718      3.06962
H       6.63573      2.22163      4.29350
H       7.53990      3.09575      3.03914
H       5.61894      0.74109      2.60793
C       7.72267      0.32117      2.59574
H       7.75371      0.03133      3.65689
H       7.64216     -0.59458      1.99267
H       8.68280      0.80074      2.35264
H       8.34237      2.68878      0.88056
H       8.23406      3.35661     -1.50318
H       6.27546      2.73502     -2.88607
C       4.06117      1.33567     -2.16863
H       3.34488      0.77831     -1.54663
C       3.34205      2.60506     -2.65525
H       2.42874      2.33547     -3.20687
H       3.06018      3.24440     -1.80755
H       3.98118      3.18923     -3.33501
C       4.45219      0.42943     -3.34731
H       4.93689     -0.49581     -3.00379
H       3.55895      0.15306     -3.92744
H       5.14699      0.93890     -4.03212
Se      2.74488      2.77930      1.49556
C       1.12210      0.00142      3.71461
C      -0.14095      0.02413      4.31987
C      -1.30604      0.00480      3.55704
C      -1.23191     -0.03817      2.16686
H      -2.15042     -0.04895      1.57677
H      -2.28044      0.02414      4.04930
H      -0.20760      0.06186      5.40892
C       2.37476      0.03514      4.57542
C       2.45550     -1.18412      5.50870
H       2.40908     -2.12711      4.94494
H       3.39947     -1.16874      6.07396
H       1.63214     -1.18908      6.23927
H       3.24711     -0.00787      3.90583
C       2.47199      1.35363      5.36016
H       1.63533      1.46063      6.06758
H       3.40706      1.38399      5.93990
H       2.45969      2.21356      4.67558
C      -0.52652      1.19671     -0.61206
H      -1.59694      1.30250     -0.37910
H       0.00176      2.07773     -0.22178
H      -0.42286      1.18662     -1.70800
H       1.10471     -0.15265     -0.31864
C      -0.65580     -1.34066     -0.57594
H      -1.73340     -1.32883     -0.35299
H      -0.54408     -1.37688     -1.67008
H      -0.23479     -2.26615     -0.15771
53
Compound 11 (ref 20), PBE/def2-TZVP Energy=-3494.0605 hartrees, Gibbs Correction=980.012 kJ/mol
C       0.04524     -0.01983      0.03401
N       0.08401     -0.07242      1.51200
C       1.26692     -0.05982      2.19523
Se      1.33910     -0.23047      4.05045
N       2.40172      0.09751      1.45101
C       2.37047      0.15784     -0.02707
N       1.14349      0.71685     -0.52938
C       1.06020      2.18295     -0.39464
H       0.01061      2.45874     -0.58855
H       1.30042      2.52778      0.62935
C       1.96045      2.88049     -1.39204
C       1.86470      2.58087     -2.75957
H       1.15518      1.81873     -3.08948
C       2.67684      3.23079     -3.68791
H       2.59109      2.98839     -4.74919
C       3.59918      4.19237     -3.26163
H       4.23638      4.69946     -3.98869
C       3.70521      4.49326     -1.90335
H       4.43007      5.23361     -1.55958
C       2.89117      3.83860     -0.97375
H       2.99065      4.06361      0.09100
H       2.50104     -0.86080     -0.43678
H       3.21857      0.77582     -0.35494
C       3.74122      0.10614      2.03890
H       4.37889     -0.57343      1.44756
H       3.63759     -0.31115      3.05412
C       4.37018      1.48131      2.09325
C       3.72120      2.53163      2.76319
H       2.75847      2.34145      3.24447
C       4.31431      3.79185      2.84430
H       3.80387      4.59700      3.37712
C       5.56239      4.02372      2.25647
H       6.02570      5.00992      2.32458
C       6.21436      2.98579      1.58869
H       7.18757      3.15804      1.12489
C       5.61914      1.72365      1.50766
H       6.13356      0.91272      0.98458
C      -1.21452     -0.20533      2.16884
H      -1.85345      0.63103      1.83633
H      -1.02194     -0.09268      3.24838
C      -1.90955     -1.51905      1.88206
C      -3.17988     -1.54143      1.29382
H      -3.66539     -0.59775      1.02946
C      -3.83225     -2.75240      1.04598
H      -4.82191     -2.75279      0.58499
C      -3.21428     -3.95808      1.38140
H      -3.71992     -4.90612      1.18843
C      -1.94547     -3.94589      1.96993
H      -1.46180     -4.88614      2.24249
C      -1.29671     -2.73641      2.21963
H      -0.31303     -2.72260      2.69577
H       0.05472     -1.04691     -0.37256
H      -0.90773      0.44768     -0.25378
49
Compound 14 (ref 20), PBE/def2-TZVP Energy=-3399.77 hartrees, Gibbs Correction=875.010 kJ/mol
C      -0.05870      0.01455     -0.01051
C      -0.04411     -0.00024      1.49316
C       1.16202     -0.02743      2.20879
N       2.40507     -0.07074      1.48813
C       3.12741      1.05874      1.07639
N       4.26183      0.61762      0.47023
C       4.34651     -0.83520      0.46506
C       3.06442     -1.26161      1.16599
O       2.68594     -2.39154      1.40270
H       4.38799     -1.25413     -0.55449
H       5.22690     -1.20523      1.01707
C       5.29360      1.44876     -0.08095
C       5.21325      1.82559     -1.43325
C       6.25884      2.58331     -1.96882
C       7.36248      2.96982     -1.19854
C       7.40289      2.57899      0.14439
C       6.38130      1.82090      0.72746
C       6.42995      1.45698      2.18643
H       5.59389      1.92478      2.73019
H       6.35648      0.37082      2.35160
H       7.36804      1.80016      2.64131
H       8.25316      2.87721      0.76409
C       8.45922      3.81405     -1.79244
H       8.19001      4.88226     -1.76411
H       9.40045      3.69810     -1.23789
H       8.64477      3.55317     -2.84407
H       6.20488      2.88465     -3.01881
C       4.01604      1.45740     -2.26650
H       3.09930      1.88389     -1.82970
H       4.12087      1.83922     -3.29005
H       3.87169      0.36739     -2.32953
Se      2.61453      2.77838      1.32278
C       1.19729     -0.04611      3.61301
C      -0.02138     -0.02114      4.29690
C      -1.24781      0.01369      3.62354
C      -1.23627      0.02505      2.22431
H      -2.18423      0.05801      1.68011
C      -2.54614      0.01110      4.38714
H      -2.45568      0.55940      5.33521
H      -3.35771      0.46571      3.80248
H      -2.85560     -1.01776      4.63321
H      -0.00984     -0.02602      5.39050
C       2.50352     -0.08163      4.35855
H       2.33097     -0.07068      5.44228
H       3.07572     -0.99059      4.11631
H       3.12933      0.78756      4.10245
H      -1.08794      0.05739     -0.38978
H       0.48618      0.88788     -0.40173
H       0.41467     -0.88869     -0.42644
47
Compound 16 (ref 20), PBE/def2-TZVP Energy=-3592.3303 hartrees, Gibbs Correction=881.178 kJ/mol
C      -0.01356     -0.00698     -0.00125
C      -0.03013     -0.01409      1.52013
C       1.14843     -0.01870      2.29349
N       2.42407     -0.08388      1.61469
C       3.12211      1.04934      1.25587
S       4.60994      0.55233      0.49054
C       4.24477     -1.14481      0.67563
C       3.04433     -1.29957      1.29536
C       2.43557     -2.63202      1.60988
C       3.49966     -3.73580      1.50889
C       4.34481     -3.59256      0.23866
C       5.12606     -2.26928      0.22536
H       5.52066     -2.06962     -0.78407
H       6.00835     -2.34122      0.88726
H       3.68231     -3.63042     -0.64269
H       5.04579     -4.43556      0.14493
H       3.00896     -4.72008      1.53285
H       4.15695     -3.68643      2.39351
H       1.98204     -2.61692      2.61296
H       1.60541     -2.83941      0.91082
Se      2.65107      2.78759      1.51029
C       1.13217      0.01534      3.70317
C      -0.11828      0.03732      4.33416
C      -1.29896      0.03560      3.59541
C      -1.25201      0.01421      2.20344
H      -2.18261      0.02703      1.63249
H      -2.26311      0.05669      4.10741
H      -0.16292      0.06554      5.42482
C       2.40238      0.04944      4.53998
C       2.50813     -1.16427      5.47759
H       2.44969     -2.11436      4.92591
H       3.46662     -1.14473      6.01761
H       1.70505     -1.16754      6.23049
H       3.26136      0.01146      3.85354
C       2.51008      1.36639      5.32641
H       1.69069      1.46380      6.05532
H       3.45924      1.40084      5.88195
H       2.47431      2.22846      4.64590
C      -0.52964      1.33407     -0.55139
H      -1.58838      1.48891     -0.29182
H       0.05242      2.17296     -0.14562
H      -0.44723      1.35175     -1.64868
H       1.03164     -0.11087     -0.32922
C      -0.80666     -1.18330     -0.59347
H      -1.87875     -1.10378     -0.35895
H      -0.70850     -1.19461     -1.68931
H      -0.45313     -2.15174     -0.20947
57
Compound 21 (ref 20), PBE/def2-TZVP Energy=-3591.575 hartrees, Gibbs Correction=1028.003 kJ/mol
C      -0.02179     -0.11347      0.01822
C      -0.02434     -0.05900      1.52056
C       1.17037      0.00291      2.25036
N       2.43652     -0.04023      1.53102
C       3.04532      1.14823      1.14675
N       4.24137      1.05567      0.44522
C       4.91206      2.27621      0.01932
C       4.64972      2.78559     -1.26062
C       5.34314      3.93361     -1.65746
C       6.27776      4.56127     -0.82710
C       6.52712      3.99973      0.43040
C       5.86391      2.85223      0.87330
C       6.15996      2.26707      2.22629
H       5.25308      2.23007      2.84998
H       6.55555      1.24244      2.14422
H       6.90809      2.87285      2.75342
H       7.26592      4.46505      1.08906
C       6.98284      5.81823     -1.26499
H       6.43900      6.71374     -0.92275
H       7.99848      5.87524     -0.84894
H       7.05569      5.87892     -2.35981
H       5.14745      4.34772     -2.65062
C       3.65508      2.12991     -2.17758
H       2.66262      2.06171     -1.70507
H       3.54789      2.70382     -3.10689
H       3.96883      1.10909     -2.44742
C       4.89568     -0.14483      0.10602
C       4.28023     -1.45651      0.56706
C       2.93938     -1.33205      1.27323
O       2.31618     -2.31830      1.62977
C       4.09843     -2.37083     -0.66517
H       5.06782     -2.50462     -1.16016
H       3.70534     -3.34091     -0.33828
H       3.39399     -1.93402     -1.38800
C       5.27284     -2.11257      1.55903
H       5.42724     -1.48729      2.45116
H       4.87439     -3.08394      1.87800
H       6.24008     -2.25130      1.05966
O       5.94031     -0.12192     -0.52426
Se      2.30836      2.76124      1.54176
C       1.18845      0.01794      3.65333
C      -0.03930      0.00859      4.32050
C      -1.25793     -0.02695      3.63320
C      -1.22629     -0.06517      2.23498
H      -2.16580     -0.10736      1.67689
C      -2.56556     -0.00543      4.38043
H      -2.49316     -0.55380      5.33021
H      -2.86478      1.02758      4.62174
H      -3.37572     -0.45071      3.78673
H      -0.04007      0.02773      5.41406
C       2.48146      0.07083      4.41841
H       2.29145      0.11939      5.49817
H       3.10638     -0.81559      4.22630
H       3.06314      0.96118      4.13336
H      -1.04616     -0.07740     -0.37450
H       0.53492      0.73451     -0.41024
H       0.44364     -1.04181     -0.34989
48
Compound 22 (ref 20), PBE/def2-TZVP Energy=-3473.766 hartrees, Gibbs Correction=825.198 kJ/mol
C      -0.00984      0.04986     -0.00366
C      -0.01611      0.02690      1.50036
C       1.17868     -0.01866      2.23472
N       2.42907     -0.06603      1.52308
C       3.15893      1.04948      1.12819
N       4.30283      0.59882      0.47833
C       4.34940     -0.80198      0.43200
C       3.06737     -1.25740      1.14858
O       2.68651     -2.38916      1.34948
O       5.21180     -1.49294     -0.06329
C       5.31808      1.45311     -0.08058
C       5.22019      1.82068     -1.43207
C       6.22539      2.63757     -1.95827
C       7.30385      3.07789     -1.18195
C       7.37231      2.66686      0.15381
C       6.39364      1.84941      0.72893
C       6.49756      1.41206      2.16432
H       5.62348      1.74190      2.74731
H       6.55819      0.31581      2.24662
H       7.39504      1.83486      2.63318
H       8.21544      2.98679      0.77194
C       8.35185      3.98834     -1.76538
H       8.03825      5.04244     -1.69396
H       9.30813      3.89406     -1.23269
H       8.52643      3.77213     -2.82867
H       6.16293      2.93526     -3.00855
C       4.07743      1.34895     -2.28936
H       3.10623      1.63516     -1.85670
H       4.14147      1.78307     -3.29490
H       4.08375      0.25276     -2.39422
Se      2.70365      2.76495      1.40693
C       1.19567     -0.06418      3.63821
C      -0.03379     -0.03368      4.30312
C      -1.25003      0.02663      3.61290
C      -1.21825      0.05469      2.21418
H      -2.15731      0.10084      1.65598
C      -2.55905      0.02909      4.35753
H      -2.48017      0.57841      5.30605
H      -3.36057      0.48500      3.76044
H      -2.87439     -0.99870      4.60038
H      -0.03788     -0.05940      5.39637
C       2.48676     -0.14971      4.40590
H       2.29172     -0.17871      5.48542
H       3.04809     -1.05867      4.14079
H       3.13908      0.71479      4.20436
H      -1.03338      0.10502     -0.39577
H       0.54832      0.91778     -0.38795
H       0.45864     -0.85662     -0.41789
16
MeNHCSe, PBE/def2-TZVP Energy=-2705.7883 hartrees, Gibbs Correction=239.879 kJ/mol
C       0.00626      0.00653     -0.01517
N       1.45494     -0.01785      0.01340
C       2.22947      1.12013     -0.01145
N       3.52764      0.66432      0.04166
C       3.55106     -0.71862      0.10052
C       2.25753     -1.14529      0.08243
H       1.84616     -2.14712      0.11019
H       4.47717     -1.27894      0.14621
C       4.67585      1.54862      0.04307
H       5.58556      0.94793     -0.07577
H       4.58102      2.26700     -0.78236
H       4.72183      2.11945      0.98185
Se      1.66437      2.85913     -0.08837
H      -0.34617      0.50550     -0.92867
H      -0.36406     -1.02538      0.01504
H      -0.37808      0.56962      0.84703
12
NOHCSe, PBE/def2-TZVP Energy=-2686.3674 hartrees, Gibbs Correction=140.042 kJ/mol
C       0.00233     -0.00278      0.00137
N       1.45249     -0.00897     -0.01456
C       2.21122      1.12993     -0.00714
O       3.52402      0.71607     -0.03040
C       3.54712     -0.66110     -0.05310
C       2.28146     -1.12544     -0.04380
H       1.89734     -2.13868     -0.05535
H       4.51819     -1.13892     -0.07413
Se      1.66439      2.84779      0.02307
H      -0.35641     -1.03852     -0.02220
H      -0.36038      0.50119      0.90823
H      -0.37807      0.54831     -0.86997
12
NSHCSe, PBE/def2-TZVP Energy=-3009.2378 hartrees, Gibbs Correction=131.413 kJ/mol
C      -0.00092     -0.00220     -0.00465
N       1.45522     -0.00336      0.01632
C       2.16812      1.17279      0.07176
S       3.87075      0.77345      0.06837
C       3.55304     -0.93228     -0.00821
C       2.21758     -1.15869     -0.02875
H       1.71614     -2.12222     -0.07356
H       4.34669     -1.67160     -0.03249
Se      1.49255      2.85671      0.14038
H      -0.35794     -1.03453      0.08434
H      -0.37676      0.60866      0.82718
H      -0.36497      0.44800     -0.93923
12
NSeHCSe, PBE/def2-TZVP Energy=-5012.393 hartrees, Gibbs Correction=126.191 kJ/mol
C       0.00388     -0.00181     -0.00027
N       1.38114     -0.46281     -0.13980
C       2.37022      0.41894     -0.50027
Se      4.01054     -0.54881     -0.58345
C       3.04754     -2.08764     -0.08774
C       1.74061     -1.78607      0.07756
H       0.95632     -2.48414      0.36398
H       3.50614     -3.06262      0.04009
Se      2.15992      2.18894     -0.82678
H      -0.01270      0.89915      0.62717
H      -0.40879      0.26850     -0.98301
H      -0.59342     -0.80077      0.45334
12
NTeHCSe, PBE/def2-TZVP Energy=-2879.2046 hartrees, Gibbs Correction=121.637 kJ/mol
C       0.00257     -0.00172     -0.00046
N       1.39054     -0.43207     -0.17474
C       2.33787      0.47354     -0.58108
Te      4.19292     -0.52509     -0.69228
C       3.04323     -2.12958     -0.05837
C       1.75573     -1.75007      0.09374
H       0.95476     -2.41316      0.41997
H       3.41242     -3.13342      0.12754
Se      2.05588      2.22310     -0.95020
H      -0.07070      0.71584      0.82904
H      -0.34259      0.50369     -0.91247
H      -0.61556     -0.88288      0.20403
21
NOHCSe tBu, PBE/def2-TZVP Energy=-2804.1792 hartrees, Gibbs Correction=344.660 kJ/mol
C      -1.58436      0.95298      0.01198
N      -0.94799     -0.41013     -0.02130
C       0.39923     -0.68604     -0.01726
O       0.51573     -2.05776     -0.05974
C      -0.74179     -2.60718     -0.09124
C      -1.65141     -1.61608     -0.06894
H      -2.73088     -1.66873     -0.08199
H      -0.81311     -3.68684     -0.12686
Se      1.88380      0.35279      0.02575
C      -3.10964      0.79522      0.00495
H      -3.47532      0.24516      0.88429
H      -3.54991      1.79999      0.03934
H      -3.47540      0.30582     -0.90962
C      -1.16516      1.67081      1.30353
H      -1.49942      1.10623      2.18625
H      -0.07536      1.79328      1.35406
H      -1.63327      2.66495      1.33200
C      -1.15609      1.73425     -1.23870
H      -1.49725      1.22307     -2.15086
H      -1.61074      2.73463     -1.21320
H      -0.06454      1.84444     -1.28175
21
NSHCSe tBu, PBE/def2-TZVP Energy=-3127.046 hartrees, Gibbs Correction=332.434 kJ/mol
C      -1.82997      0.82566     -0.00043
N      -0.94807     -0.41106     -0.00115
C       0.43558     -0.38279     -0.00589
S       1.02939     -2.02262     -0.00492
C      -0.56468     -2.69260      0.00188
C      -1.48105     -1.69650      0.00318
H      -2.55582     -1.83049      0.00725
H      -0.75971     -3.76012      0.00461
Se      1.64402      0.99155     -0.01202
C      -3.30955      0.41963      0.00518
H      -3.58792     -0.14779      0.90492
H      -3.90309      1.34376      0.00469
H      -3.59327     -0.15206     -0.89016
C      -1.54336      1.63913      1.26963
H      -1.76496      1.04519      2.16858
H      -0.49568      1.96246      1.30389
H      -2.18832      2.52908      1.27668
C      -1.55227      1.63461     -1.27539
H      -1.78043      1.03755     -2.17064
H      -2.19745      2.52443     -1.28089
H      -0.50496      1.95810     -1.31878
21
NSeHCSe tBu, PBE/def2-TZVP Energy=-5130.199 hartrees, Gibbs Correction=327.591 kJ/mol
C      -2.25096     -0.62230      0.00346
N      -0.74548     -0.86486      0.02193
C       0.19136      0.14675      0.07611
Se      1.93048     -0.62844      0.04323
C       1.10819     -2.30808     -0.05132
C      -0.23400     -2.16057     -0.04900
H      -0.93107     -2.98893     -0.09538
H       1.64685     -3.24900     -0.09738
Se      0.02566      1.96239      0.16002
C      -3.00770     -1.95935      0.04154
H      -2.77497     -2.54353      0.94335
H      -4.08032     -1.72577      0.06989
H      -2.83462     -2.57853     -0.85056
C      -2.65604      0.17011      1.25367
H      -2.36717     -0.37280      2.16538
H      -2.18769      1.16052      1.26859
H      -3.74849      0.29321      1.25790
C      -2.61953      0.10554     -1.29661
H      -2.35553     -0.50981     -2.16942
H      -3.70522      0.27816     -1.31638
H      -2.11215      1.07518     -1.38067
21
NTeHCSe tBu, PBE/def2-TZVP Energy=-2997.0088 hartrees, Gibbs Correction=323.581 kJ/mol
C       2.43364     -1.06786     -0.00005
N       0.90535     -0.97329      0.00026
C       0.22572      0.22528      0.00243
Te     -1.84746     -0.13630      0.00307
C      -1.21239     -2.09967     -0.00089
C       0.13768     -2.14375     -0.00161
H       0.67787     -3.08388     -0.00370
H      -1.84729     -2.98058     -0.00238
Se      0.80406      1.95557      0.00425
C       2.89212     -2.53487     -0.00292
H       2.57207     -3.08114     -0.90193
H       3.99033     -2.52782     -0.00300
H       2.57212     -3.08461      0.89399
C       2.97389     -0.41018     -1.27829
H       2.57939     -0.92394     -2.16730
H       2.70972      0.65212     -1.33649
H       4.06976     -0.50026     -1.28922
C       2.97415     -0.41496      1.28052
H       2.58065     -0.93263      2.16772
H       4.07009     -0.50430      1.29046
H       2.70940      0.64695      1.34314
30
MeNHC TS, wB97X-D/def2-TZVP Energy=-609.59705 hartrees, Gibbs Correction=571.33 kJ/mol
N       0.46256      3.38682      0.25146
N       1.11969      1.51717     -0.58955
N       3.99619      3.83736     -0.22241
N       3.81397      1.81317      0.50519
C      -0.07703      1.26650      0.06435
C      -0.47507      2.43437      0.59800
C       1.53765      2.81639     -0.40723
C       3.10577      2.99804      0.43519
C       5.07835      3.12581     -0.71094
C       4.98343      1.87224     -0.23658
C       0.56521      4.68573      0.83869
C       1.80764      0.57459     -1.42993
C       3.47111      0.75812      1.42040
C       3.55970      5.09290     -0.74205
H      -0.55119      0.30037      0.06380
H      -1.35836      2.67610      1.16387
H       5.83989      3.58309     -1.31924
H       5.65391      1.03575     -0.33489
H       1.45988      4.70375      1.47994
H      -0.32151      4.89772      1.43374
H       0.67023      5.45417      0.07199
H       2.58968      1.10763     -1.96764
H       1.11635      0.13328     -2.15097
H       2.26892     -0.22874     -0.84885
H       2.38687      0.66391      1.47541
H       3.84999      0.96127      2.42628
H       3.89003     -0.18726      1.07192
H       3.26432      5.76459      0.06443
H       2.68629      4.91984     -1.39257
H       4.35828      5.56035     -1.31614
22
NOHC E TS, wB97X-D/def2-TZVP Energy=-570.69037 hartrees, Gibbs Correction=360.792 kJ/mol
O      -3.51615     -1.00139     -0.54885
O      -1.08253      1.85903      0.14573
N      -4.09637      1.06604     -0.50982
N      -0.45596     -0.19228      0.03112
C      -3.04538      0.25381     -0.80470
C      -5.11526      0.34868      0.09850
C      -4.73676     -0.92847      0.05968
C      -4.01838      2.50278     -0.54518
C      -1.52391      0.58553      0.35797
C       0.13931      1.83604     -0.46530
C       0.54532      0.56972     -0.55141
C      -0.52203     -1.62884     -0.01976
H      -5.20866     -1.84652      0.35848
H      -6.01570      0.80620      0.46852
H       1.45509      0.14593     -0.93843
H       0.59089      2.77489     -0.72875
H      -1.20076     -1.97606      0.75510
H       0.46766     -2.05197      0.15164
H      -0.89984     -1.96270     -0.99027
H      -3.31686      2.79488     -1.32252
H      -3.66428      2.89571      0.41142
H      -4.99943      2.92108     -0.77091
22
NOHC Z TS, wB97X-D/def2-TZVP Energy=-570.6878 hartrees, Gibbs Correction=360.802 kJ/mol
O      -6.61677     -0.17240     -0.62374
O      -4.16723     -0.23972      0.66239
N      -7.14603      1.84486     -0.10344
N      -3.50579      1.72719      0.10059
C      -8.19637      1.03215      0.29764
C      -7.85106     -0.20926     -0.04104
C      -6.11105      1.08873     -0.57823
C      -4.58726      1.05207      0.59418
C      -2.51718      0.83707     -0.29344
C      -2.94357     -0.37134      0.07108
C      -6.95519      3.19730      0.32880
C      -3.60826      3.07991     -0.35994
H      -9.09155      1.41666      0.75348
H      -8.34803     -1.15931      0.02861
H      -1.60169      1.15093     -0.76293
H      -2.51262     -1.35405      0.01602
H      -6.51387      3.78833     -0.47224
H      -6.27840      3.20671      1.19403
H      -7.91096      3.63736      0.60748
H      -2.62550      3.45218     -0.64344
H      -4.01307      3.71422      0.42727
H      -4.28115      3.11491     -1.22760
22
NSHC E TS, wB97X-D/def2-TZVP Energy=-1216.65017 hartrees, Gibbs Correction=340.674 kJ/mol
S      -3.45573     -0.74983      1.21074
S      -0.71925      2.35242     -0.83480
N      -4.14539      1.07689     -0.29051
N      -0.43004     -0.03225     -0.25690
C      -3.03964      0.72019      0.40932
C      -5.19623      0.17868     -0.32956
C      -4.99767     -0.90479      0.43281
C      -4.10655      2.23401     -1.15827
C      -1.41343      0.75739     -0.76500
C       0.69496      1.91756      0.07570
C       0.68376      0.59792      0.28577
C      -0.54238     -1.47540     -0.22249
H      -5.67042     -1.73220      0.58093
H      -6.06633      0.40699     -0.92641
H       1.43391      0.00753      0.79062
H       1.45769      2.61911      0.36825
H      -1.38032     -1.76917     -0.84832
H      -0.71269     -1.83959      0.79373
H       0.37137     -1.92581     -0.61365
H      -3.72093      3.09244     -0.61367
H      -5.10775      2.45759     -1.52135
H      -3.44519      2.02038     -2.00428
22
NSHC Z TS, wB97X-D/def2-TZVP Energy=-1216.6504 hartrees, Gibbs Correction=339.738 kJ/mol
S      -7.02486     -0.31217     -1.15713
S      -4.04367     -0.79355      0.49239
N      -7.13018      1.83395      0.06390
N      -3.50827      1.51438     -0.20843
C      -8.31811      1.19408      0.37175
C      -8.44006     -0.00880     -0.20283
C      -6.21055      1.13180     -0.66165
C      -4.56202      0.85048      0.34995
C      -2.44587      0.75251     -0.66179
C      -2.56418     -0.55017     -0.37650
C      -6.73667      3.05244      0.72216
C      -3.64883      2.90250     -0.56561
H      -9.03412      1.68769      1.01133
H      -9.26937     -0.69055     -0.12169
H      -1.63083      1.23675     -1.17805
H      -1.87058     -1.33743     -0.61773
H      -6.43433      3.80214     -0.00770
H      -5.88412      2.82535      1.37586
H      -7.56261      3.44202      1.31363
H      -2.75243      3.24965     -1.07526
H      -3.81581      3.51282      0.32087
H      -4.51599      2.99435     -1.23243
22
NSeHC E TS, wB97X-D/def2-TZVP Energy=-5223.466 hartrees, Gibbs Correction=327.128 kJ/mol
Se     -3.59974     -0.79740      1.33983
Se     -0.73251      2.27290     -1.17262
N      -4.29554      0.84425     -0.53716
N      -0.57149     -0.22053     -0.45209
C      -3.18342      0.64401      0.20148
C      -5.37207     -0.02719     -0.43741
C      -5.25093     -0.99352      0.47778
C      -4.26070      1.84922     -1.58337
C      -1.52959      0.55344     -1.01756
C       0.72658      1.66646     -0.15811
C       0.58018      0.36284      0.07780
C      -0.72707     -1.66092     -0.36814
H      -5.97952     -1.75361      0.70328
H      -6.22329      0.13648     -1.08230
H       1.27202     -0.27142      0.61442
H       1.55677      2.28090      0.14705
H      -1.62299     -1.94116     -0.91431
H      -0.82268     -1.99170      0.66906
H       0.13637     -2.15293     -0.81970
H      -3.89935      2.79166     -1.17840
H      -5.25826      1.99410     -1.99295
H      -3.57844      1.51085     -2.36960
22
NSeHC Z TS, wB97X-D/def2-TZVP Energy=-5223.4653 hartrees, Gibbs Correction=330.567 kJ/mol
Se     -7.23574     -0.63518      0.75107
Se     -3.70118     -0.90664     -0.21285
N      -7.07093      1.62095     -0.52742
N      -3.60919      1.52703      0.69486
C      -8.13182      0.96063     -1.13379
C      -8.41995     -0.24953     -0.64804
C      -6.32885      0.98891      0.42045
C      -4.42221      0.83896     -0.15036
C      -2.62696      0.85658      1.41258
C      -2.47822     -0.43948      1.12703
C      -6.58129      2.86754     -1.06819
C      -3.95827      2.88731      1.03051
H      -8.64967      1.46261     -1.93835
H      -9.19996     -0.90554     -0.99543
H      -2.05267      1.41750      2.13592
H      -1.77474     -1.11540      1.58294
H      -5.57117      2.68963     -1.45889
H      -6.53312      3.62987     -0.29222
H      -7.23413      3.21109     -1.86772
H      -4.97318      2.87904      1.44874
H      -3.94537      3.51637      0.14188
H      -3.25718      3.28520      1.76100
22
NTeHC E TS, wB97X-D/def2-TZVP Energy=-956.4014 hartrees, Gibbs Correction=316.797 kJ/mol
Te     -3.52901     -1.51262     -0.37523
Te     -1.37329      1.82013     -1.89057
N      -4.23594      0.98937      0.62973
N      -0.37497      0.43752      0.28559
C      -3.25575      0.09256      0.98002
C      -4.86186      0.94945     -0.61750
C      -4.71422     -0.13445     -1.38497
C      -4.24324      2.23459      1.37002
C      -1.56481      0.92393     -0.03754
C       0.57962      1.18079     -1.72744
C       0.73412      0.54185     -0.56411
C      -0.19218     -0.27066      1.55641
H      -5.19435     -0.26567     -2.34109
H      -5.47769      1.80093     -0.88230
H       1.65393      0.09392     -0.21237
H       1.36920      1.31185     -2.44986
H       0.09712     -1.30375      1.35804
H      -1.14195     -0.24763      2.08548
H       0.58986      0.22014      2.13586
H      -4.16835      2.01741      2.43281
H      -5.16250      2.78782      1.17681
H      -3.38035      2.84857      1.07961
22
NTeHC Z TS, wB97X-D/def2-TZVP Energy=-956.40106 hartrees, Gibbs Correction=318.872 kJ/mol
Te     -7.05230     -1.06900      0.45783
Te     -3.27089     -0.66311     -0.80885
N      -3.57180      1.67243      0.65704
N      -7.11729      1.55796     -0.43273
C      -7.97657      0.89086     -1.30731
C      -8.17069     -0.42001     -1.15361
C      -6.33015      0.90969      0.47601
C      -4.36796      1.00593     -0.19523
C      -2.30249      1.21690      1.02166
C      -1.84865      0.08659      0.47381
C      -6.79192      2.93867     -0.71262
C      -4.09069      2.87963      1.28406
H      -8.46038      1.49423     -2.06468
H      -8.81886     -1.01311     -1.77754
H      -1.76101      1.81639      1.74088
H      -0.89451     -0.35503      0.71138
H      -6.80129      3.52309      0.20529
H      -7.50883      3.36466     -1.41190
H      -5.78467      2.97589     -1.14984
H      -5.09449      2.64497      1.65020
H      -4.15001      3.69030      0.55883
H      -3.44460      3.17681      2.10709
40
NOHC tBu E TS, wB97X-D/def2-TZVP Energy=-806.60114 hartrees, Gibbs Correction=789.303 kJ/mol
C       0.00556     -0.00455     -0.00246
N       0.33468     -0.58524      1.31073
C       1.47675     -0.36757      2.03179
O       1.22818     -0.97314      3.23174
C       0.08390     -1.71233      3.15899
C      -0.48408     -1.49198      1.97681
H      -1.40203     -1.87678      1.57353
H      -0.19760     -2.29774      4.01516
C       3.08290     -1.15316      1.35441
O       3.33158     -0.54734      0.15460
C       4.47575      0.19198      0.22767
C       5.04362     -0.02856      1.40988
N       4.22488     -0.93556      2.07565
C       4.55404     -1.51668      3.38863
C       3.80645     -2.83705      3.55670
H       4.10063     -3.54451      2.78045
H       2.73211     -2.69529      3.49868
H       4.05450     -3.26373      4.53026
C       4.18419     -0.52652      4.49549
H       4.45903     -0.93674      5.46935
H       3.11598     -0.32126      4.48954
H       4.71935      0.41603      4.36123
C       6.05736     -1.80778      3.43946
H       6.36370     -2.42050      2.59004
H       6.28430     -2.35324      4.35602
H       6.65799     -0.89702      3.44822
H       5.96146      0.35626      1.81336
H       4.75730      0.77761     -0.62833
C       0.37574     -0.99494     -1.10900
H       0.10095     -0.58503     -2.08300
H      -0.15926     -1.93755     -0.97455
H       1.44399     -1.20000     -1.10286
C       0.75290      1.31593     -0.17077
H       0.50494      1.74231     -1.14447
H       1.82726      1.17442     -0.11251
H       0.45842      2.02353      0.60525
C      -1.49782      0.28624     -0.05356
H      -1.72472      0.83146     -0.97028
H      -1.80441      0.89908      0.79567
H      -2.09828     -0.62463     -0.06223
40
NOHC tBu Z TS, wB97X-D/def2-TZVP Energy=-806.5909 hartrees, Gibbs Correction=784.71 kJ/mol
C       0.00622      0.00113      0.00307
N       0.21770     -0.51624      1.37091
C       1.43018     -0.55020      1.99804
O       1.33798     -1.59817      2.86943
C       0.06698     -2.07604      2.88445
C      -0.65221     -1.43688      1.96498
H      -1.68286     -1.55566      1.68278
H      -0.16727     -2.86221      3.57970
C       2.00474      0.90054      3.13872
O       3.33582      0.63911      3.30498
C       4.07279      1.67621      2.83069
C       3.25716      2.65944      2.45793
N       1.96019      2.19436      2.70220
C       0.82739      3.11062      2.94769
C      -0.41077      2.30694      3.33026
H      -0.27431      1.81375      4.29078
H      -0.63340      1.53652      2.59631
H      -1.26327      2.98568      3.39861
C       0.55436      3.95069      1.69961
H      -0.23570      4.67369      1.90843
H       0.23605      3.33248      0.86158
H       1.43922      4.51029      1.39077
C       1.20053      4.03246      4.11427
H       1.45329      3.43995      4.99464
H       0.35831      4.68129      4.36137
H       2.05549      4.66487      3.86880
H       3.47867      3.63042      2.05293
H       5.14345      1.57606      2.83349
C       1.19813      0.85676     -0.41190
H       0.97818      1.32547     -1.37310
H       2.09714      0.25129     -0.51138
H       1.40776      1.63415      0.31843
C      -1.28458      0.81872     -0.05369
H      -1.47373      1.13320     -1.08115
H      -1.22299      1.71025      0.56841
H      -2.14566      0.23447      0.27577
C      -0.10281     -1.19454     -0.95016
H      -0.19187     -0.84384     -1.97990
H      -0.97585     -1.80986     -0.72558
H       0.78752     -1.81985     -0.87119
40
NSHC tBu E TS, wB97X-D/def2-TZVP Energy=-1452.5553 hartrees, Gibbs Correction=763.994 kJ/mol
S      -6.26633      0.27638     -1.61487
S      -3.90541      0.43747      1.88388
N      -7.27913      1.76533      0.08050
N      -3.58485      1.32613     -0.42512
C      -8.02892      1.96022     -1.07071
C      -7.61662      1.22459     -2.11200
C      -6.20644      0.94894     -0.03593
C      -4.46424      1.51060      0.61932
C      -2.77717      0.19071     -0.35222
C      -2.84014     -0.44132      0.82280
C      -7.61710      2.47349      1.35309
C      -3.28276      2.39394     -1.41266
C      -6.83126      3.78202      1.41417
C      -7.25805      1.56285      2.52170
C      -9.11955      2.76002      1.40805
C      -3.08652      1.79801     -2.80991
C      -1.99565      3.09317     -0.96117
C      -4.41116      3.41975     -1.46454
H      -8.85823      2.64606     -1.07029
H      -8.04243      1.20327     -3.10101
H      -2.16836     -0.10009     -1.19333
H      -2.29611     -1.32450      1.11351
H      -7.07172      4.41423      0.55644
H      -5.76272      3.57086      1.41397
H      -7.09406      4.32458      2.32384
H      -9.42540      3.54492      0.71519
H      -9.36545      3.10806      2.41138
H      -9.70533      1.86093      1.20920
H      -6.19481      1.34329      2.54181
H      -7.80365      0.62007      2.45917
H      -7.52388      2.05817      3.45653
H      -5.34794      2.98068     -1.80840
H      -4.13063      4.20711     -2.16637
H      -4.57993      3.86547     -0.48747
H      -3.95506      1.21339     -3.11185
H      -2.20169      1.16354     -2.86907
H      -2.94910      2.60704     -3.52912
H      -1.71997      3.88251     -1.66358
H      -1.16760      2.38423     -0.90095
H      -2.13686      3.53579      0.02603
40
NSHC tBu Z TS, wB97X-D/def2-TZVP Energy=-1452.5479 hartrees, Gibbs Correction=760.472 kJ/mol
C      -0.04141      0.04367      0.02619
N      -0.02225     -0.33926      1.46928
C       1.14231     -0.48609      2.15922
S       0.82526     -1.63899      3.42231
C      -0.87093     -1.71994      3.08054
C      -1.14742     -0.97198      2.01069
H      -2.11971     -0.83099      1.56691
H      -1.56610     -2.30247      3.66198
C       2.04407      1.06013      2.95245
S       3.76147      0.80741      2.83458
C       4.04491      2.31452      2.03141
C       2.90015      2.99338      1.93840
N       1.80873      2.32256      2.50135
C       0.63835      3.12765      2.96288
C      -0.48110      2.22261      3.46019
H      -0.12521      1.54218      4.23105
H      -0.90465      1.62866      2.65475
H      -1.27230      2.84734      3.87735
C       0.11705      4.00361      1.82248
H      -0.79924      4.50247      2.14110
H      -0.11167      3.40881      0.93856
H       0.82372      4.78363      1.53680
C       1.11876      4.00738      4.12200
H       1.47369      3.38184      4.94206
H       0.30051      4.63065      4.48713
H       1.93466      4.66207      3.81172
H       2.77112      3.96381      1.48703
H       5.01439      2.62602      1.68009
C      -1.28060      0.88784     -0.28007
H      -1.20892      1.27592     -1.29684
H      -1.36001      1.73440      0.40176
H      -2.20405      0.31102     -0.21994
C      -0.07658     -1.25264     -0.78999
H      -0.11539     -1.02667     -1.85722
H      -0.94986     -1.85583     -0.53626
H       0.81826     -1.84380     -0.59019
C       1.20990      0.82872     -0.34525
H       1.21723      0.97868     -1.42588
H       2.11193      0.29253     -0.05757
H       1.22942      1.80438      0.13286
40
NSeHC tBu E TS, wB97X-D/def2-TZVP Energy=-5459.3706 hartrees, Gibbs Correction=750.703 kJ/mol
C       0.01578     -0.02343     -0.01308
N       0.22060     -0.83546      1.22068
C       1.48359     -1.12922      1.67633
Se      1.29201     -2.77763      2.62524
C      -0.57447     -2.55045      2.56748
C      -0.86705     -1.51627      1.77877
H      -1.86854     -1.18751      1.54956
H      -1.28668     -3.18667      3.06637
C      -1.26800      0.80790      0.07922
H      -1.32109      1.47237     -0.78411
H      -1.27831      1.42023      0.98128
H      -2.16809      0.19299      0.06217
C      -0.08277     -0.99928     -1.18972
H      -0.24906     -0.46024     -2.12498
H      -0.90929     -1.69757     -1.04432
H       0.84005     -1.57469     -1.27424
C       1.18974      0.92351     -0.24202
H       1.00821      1.48527     -1.15993
H       2.12092      0.37484     -0.34819
H       1.30050      1.63747      0.57510
C       1.89361      0.31409      2.99268
Se      0.48738      1.46711      3.45122
C       1.64435      2.91475      3.25335
C       2.86557      2.45862      2.95930
N       2.99670      1.07238      2.87726
C       4.34538      0.46274      2.62493
C       4.39631     -0.90405      3.29708
H       5.38663     -1.33599      3.14714
H       3.66176     -1.57702      2.86565
H       4.20962     -0.82110      4.36876
C       5.43936      1.34192      3.23775
H       6.37686      0.78634      3.21274
H       5.21985      1.58736      4.27843
H       5.60311      2.26578      2.68186
C       4.55660      0.33191      1.11839
H       5.56178     -0.04487      0.92088
H       4.45119      1.30124      0.62645
H       3.82693     -0.36277      0.70474
H       3.73008      3.07741      2.78882
H       1.36575      3.94986      3.35916
40
NSeHC tBu Z TS, wB97X-D/def2-TZVP Energy=-5459.3643 hartrees, Gibbs Correction=753.826 kJ/mol
C      -0.00745      0.02146      0.01308
N       0.02033      0.00474      1.51076
C       1.19142      0.01701      2.19353
Se      0.82661     -0.75694      3.88666
C      -0.98278     -0.84473      3.41986
C      -1.14694     -0.40056      2.17566
H      -2.09346     -0.33867      1.66183
H      -1.76156     -1.20111      4.07334
C      -1.18102      0.86876     -0.48464
H      -1.10027      0.99372     -1.56517
H      -1.17529      1.85763     -0.02742
H      -2.14802      0.40576     -0.28644
C      -0.16893     -1.42770     -0.45624
H      -0.21801     -1.46447     -1.54605
H      -1.08049     -1.87689     -0.05890
H       0.68123     -2.02565     -0.12492
C       1.29334      0.58048     -0.54857
H       1.27083      0.48134     -1.63492
H       2.15690      0.04182     -0.16376
H       1.41602      1.63257     -0.30592
C       2.21122      1.69818      2.52761
Se      4.05541      1.27496      2.38552
C       4.23842      2.64613      1.12352
C       3.07547      3.27711      0.97576
N       2.01618      2.80387      1.76548
C       0.88454      3.74489      2.04401
C      -0.23866      3.04005      2.79407
H      -0.98475      3.78444      3.07685
H       0.12919      2.55213      3.69429
H      -0.72718      2.28939      2.17766
C       0.33706      4.31844      0.73389
H      -0.58747      4.85963      0.93851
H       0.11658      3.52734      0.01774
H       1.02458      5.02276      0.26455
C       1.43743      4.87363      2.91963
H       0.65442      5.60564      3.12670
H       2.26375      5.38860      2.42680
H       1.79948      4.47086      3.86674
H       2.90490      4.10547      0.30593
H       5.15440      2.87638      0.60542
40
NTeHC tBu E TS, wB97X-D/def2-TZVP Energy=-1192.3075 hartrees, Gibbs Correction=738.683 kJ/mol
C      -0.01587      0.02484     -0.01788
N       0.19202     -0.73650      1.25820
C       1.46634     -1.06596      1.63480
Te      1.26594     -2.82508      2.79407
C      -0.74706     -2.34075      2.71487
C      -0.92622     -1.31531      1.88121
H      -1.89721     -0.89752      1.66077
H      -1.55312     -2.83734      3.23116
C       1.98534      0.44300      2.96246
Te      0.43085      1.65660      3.62927
C       1.79930      3.15677      3.31863
C       2.95584      2.62361      2.91923
N       3.05307      1.22739      2.80370
C       4.41558      0.65741      2.50734
C       4.41402     -0.83970      2.78538
H       5.42647     -1.22209      2.64713
H       3.74787     -1.34849      2.09288
H       4.10016     -1.05029      3.80878
C       5.44201      1.32070      3.43219
H       6.38904      0.78797      3.34074
H       5.11839      1.26326      4.47260
H       5.63527      2.36442      3.18476
C       4.74873      0.91795      1.04125
H       5.76101      0.57107      0.82664
H       4.69744      1.98086      0.79834
H       4.05448      0.37618      0.40102
H       3.83152      3.20399      2.67325
H       1.64011      4.21711      3.43210
C      -1.30809      0.84662      0.01394
H      -1.34015      1.47681     -0.87573
H      -1.34849      1.49696      0.88890
H      -2.20325      0.22470     -0.00618
C      -0.08894     -1.01043     -1.14358
H      -0.25485     -0.52378     -2.10720
H      -0.90601     -1.71329     -0.96801
H       0.84355     -1.57454     -1.18843
C       1.15026      0.97396     -0.27459
H       0.98817      1.47643     -1.22962
H       2.08710      0.42713     -0.31866
H       1.23030      1.73572      0.50289
40
NTeHC tBu Z TS, wB97X-D/def2-TZVP Energy=-1192.3086 hartrees, Gibbs Correction=746.48 kJ/mol
C       0.04782      0.10492      0.04497
N       1.52634      0.06203     -0.11412
C       2.26437      1.23118     -0.07816
Te      4.18946      0.67442     -0.79293
C       3.46909     -1.24835     -0.45137
C       2.17517     -1.18024     -0.14591
H       1.58474     -2.05829      0.07526
H       4.02810     -2.16846     -0.50274
C      -0.32028     -0.02924      1.52548
H      -1.40229      0.03227      1.65855
H       0.14117      0.77187      2.10558
H       0.01414     -0.98853      1.92717
C      -0.60097     -1.02840     -0.75857
H      -1.68211     -0.88516     -0.77154
H      -0.41410     -2.01360     -0.33151
H      -0.24097     -1.02369     -1.78857
C      -0.49466      1.42564     -0.49861
H      -1.58571      1.38797     -0.49221
H      -0.15314      1.59258     -1.52025
H      -0.18226      2.27490      0.10404
C       2.61759      1.94479      1.70774
Te      2.30622      3.78395      0.91992
C       2.85162      4.35734      2.84526
C       3.09206      3.27226      3.58935
N       2.95709      2.00267      2.98902
C       3.22680      0.79641      3.83646
C       3.13135     -0.45952      2.98929
H       3.30514     -1.32503      3.63030
H       3.87337     -0.46546      2.19300
H       2.14925     -0.56163      2.53526
C       2.17901      0.74906      4.94900
H       2.35331     -0.12464      5.57851
H       1.17689      0.67141      4.52418
H       2.21493      1.63310      5.58627
C       4.64236      0.90225      4.40741
H       4.88048     -0.01707      4.94372
H       4.75656      1.72963      5.10758
H       5.36714      1.02630      3.60149
H       3.38615      3.29343      4.62903
H       2.94664      5.35381      3.25039
30
MeNHC dimer, wB97X-D/def2-TZVP Energy=-609.6385 hartrees, Gibbs Correction=573.907 kJ/mol
N       0.73129      3.54422      0.16187
N       1.00071      1.27796     -0.20368
N       3.71006      3.89995     -0.16106
N       3.97458      1.62455      0.14479
C      -0.36805      1.60952     -0.15825
C      -0.52311      2.90682      0.08144
C       1.68627      2.50802     -0.01680
C       3.02191      2.66640     -0.01077
C       5.07816      3.56476     -0.12042
C       5.23023      2.26128      0.08541
C       0.93940      4.44722      1.27987
C       1.43845      0.43412     -1.30050
C       3.76003      0.69115      1.23628
C       3.27713      4.77485     -1.23511
H      -1.11751      0.85296     -0.32052
H      -1.43073      3.46896      0.22457
H       5.82938      4.32395     -0.26085
H       6.13649      1.69369      0.21606
H       1.89155      4.96528      1.16937
H       0.95302      3.90976      2.23749
H       0.13831      5.18660      1.29558
H       1.38626      0.96206     -2.26219
H       0.80409     -0.45132     -1.34234
H       2.46977      0.11877     -1.14526
H       2.80837      0.17688      1.10595
H       3.74111      1.20195      2.20828
H       4.56107     -0.04842      1.23560
H       2.24647      5.08898     -1.07353
H       3.32972      4.27341     -2.21084
H       3.91401      5.65923     -1.25174
22
NOHC E dimer, wB97X-D/def2-TZVP Energy=-570.7417 hartrees, Gibbs Correction=364.86 kJ/mol
O      -3.41017     -0.95215      0.13232
O      -1.15891      1.83030     -0.59196
N      -4.02547      1.13100     -0.57960
N      -0.54980     -0.25782      0.11739
C      -2.93873      0.30367     -0.21525
C      -5.15660      0.31010     -0.42013
C      -4.77588     -0.89528     -0.02586
C      -4.09128      2.48721     -0.06010
C      -1.63359      0.57423     -0.24732
C       0.20417      1.77415     -0.41382
C       0.58172      0.56746     -0.02031
C      -0.47539     -1.60229     -0.43221
H      -5.31913     -1.80500      0.15447
H      -6.14561      0.67768     -0.63313
H       1.56862      0.20089      0.20385
H       0.74872      2.68541     -0.58250
H      -1.33820     -2.17931     -0.10972
H       0.42605     -2.08220     -0.05143
H      -0.44190     -1.59639     -1.52929
H      -3.23517      3.05761     -0.41067
H      -4.10510      2.50654      1.03726
H      -5.00013      2.95721     -0.43559
22
NOHC Z dimer, wB97X-D/def2-TZVP Energy=-570.7421 hartrees, Gibbs Correction=368.924 kJ/mol
O      -6.81226     -0.33634     -0.14518
O      -4.00209     -0.44020      0.19859
N      -6.83719      1.95499     -0.03943
N      -3.79945      1.83785      0.02555
C      -8.13876      1.45063     -0.26671
C      -8.08963      0.12848     -0.33048
C      -6.02738      0.79437     -0.01460
C      -4.69711      0.74355      0.03428
C      -2.53980      1.24057      0.26264
C      -2.69122     -0.07130      0.36532
C      -6.68281      2.89451      1.06446
C      -3.88546      2.75877     -1.10089
H      -8.98281      2.11021     -0.37171
H      -8.84574     -0.61268     -0.51883
H      -1.64626      1.83498      0.34492
H      -1.99401     -0.86308      0.57337
H      -7.33750      3.74899      0.89300
H      -5.65193      3.24516      1.10374
H      -6.93141      2.43657      2.02937
H      -3.16313      3.56167     -0.95344
H      -4.88488      3.19026     -1.14568
H      -3.68005      2.25882     -2.05513
22
NSHC E dimer, wB97X-D/def2-TZVP Energy=-1216.7198 hartrees, Gibbs Correction=345.512 kJ/mol
S      -3.35665     -0.94722      0.97511
S      -0.93394      2.33084     -0.76107
N      -4.00033      1.16520     -0.40162
N      -0.52759     -0.09759      0.21671
C      -2.86754      0.46283      0.02166
C      -5.17702      0.59325      0.04963
C      -5.03930     -0.50829      0.78429
C      -3.98424      2.00948     -1.57822
C      -1.57892      0.76382     -0.20492
C       0.61663      1.90053     -0.06048
C       0.65130      0.64382      0.36836
C      -0.36247     -1.36596     -0.48804
H      -5.82364     -1.08941      1.23628
H      -6.11047      1.06694     -0.21420
H       1.51237      0.14983      0.79553
H       1.41683      2.62037     -0.01523
H      -0.09544     -1.21573     -1.54081
H      -1.28095     -1.94873     -0.43483
H       0.42856     -1.93648     -0.00031
H      -3.52792      2.97931     -1.38028
H      -5.00916      2.17546     -1.90569
H      -3.43430      1.52041     -2.38779
22
NSHC Z dimer, wB97X-D/def2-TZVP Energy=-1216.7212 hartrees, Gibbs Correction=349.538 kJ/mol
S      -7.17762     -0.60695     -0.53567
S      -3.93194     -0.96208     -0.17349
N      -6.79896      1.95135     -0.01864
N      -3.80912      1.67045     -0.09147
C      -8.15621      1.75642     -0.28822
C      -8.52375      0.51370     -0.58132
C      -6.08114      0.74414     -0.19787
C      -4.74599      0.61261     -0.17420
C      -2.51804      1.16741      0.08774
C      -2.39789     -0.15581      0.08318
C      -6.49131      2.74130      1.16854
C      -3.94399      2.75921     -1.05267
H      -8.81267      2.61288     -0.23396
H      -9.51257      0.17721     -0.84298
H      -1.71041      1.87491      0.20786
H      -1.49533     -0.72350      0.23399
H      -7.03977      3.68203      1.11631
H      -5.42512      2.95785      1.20856
H      -6.77134      2.21292      2.08647
H      -3.76420      2.41477     -2.07706
H      -3.22223      3.53801     -0.80610
H      -4.94657      3.18001     -1.00335
22
NSeHC E dimer, wB97X-D/def2-TZVP Energy=-5223.5464 hartrees, Gibbs Correction=335.574 kJ/mol
Se     -3.51164     -0.93731      1.16426
Se     -0.91035      2.18267     -1.19457
N      -4.10036      1.01194     -0.64258
N      -0.67483     -0.22794      0.15738
C      -2.97675      0.38036     -0.11890
C      -5.30458      0.60496     -0.09350
C      -5.27791     -0.35539      0.82665
C      -4.06520      1.70969     -1.91163
C      -1.68573      0.60501     -0.39596
C       0.63471      1.68464     -0.21008
C       0.52144      0.48240      0.34039
C      -0.48826     -1.54217     -0.45796
H      -6.12975     -0.77190      1.33518
H      -6.20041      1.09043     -0.45350
H       1.30724     -0.01051      0.89773
H       1.49153      2.33472     -0.14239
H      -1.43226     -2.08526     -0.47056
H       0.22515     -2.11315      0.13769
H      -0.10884     -1.45876     -1.48317
H      -3.68201      2.72647     -1.81505
H      -5.07451      1.76097     -2.31695
H      -3.43757      1.16027     -2.61828
22
NSeHC Z dimer, wB97X-D/def2-TZVP Energy=-5223.547 hartrees, Gibbs Correction=337.367 kJ/mol
Se     -7.21095     -0.84557      0.23134
Se     -3.74652     -1.02758      0.33457
N      -6.79809      1.84676     -0.20949
N      -3.85994      1.72835      0.34892
C      -8.17612      1.63577     -0.15730
C      -8.62275      0.40387      0.05762
C      -6.05513      0.67698      0.06868
C      -4.72916      0.61836      0.25272
C      -2.51367      1.36360      0.33016
C      -2.20515      0.07217      0.31084
C      -6.33171      2.68626     -1.30816
C      -4.21661      2.77484      1.30111
H      -8.80965      2.49879     -0.31287
H      -9.65464      0.10845      0.14309
H      -1.78923      2.16682      0.34884
H      -1.21291     -0.34413      0.27175
H      -5.28668      2.95245     -1.16183
H      -6.92812      3.59827     -1.33135
H      -6.42545      2.17222     -2.27084
H      -5.23557      3.11312      1.12300
H      -3.53741      3.61721      1.16942
H      -4.14666      2.41650      2.33366
22
NTeHC E dimer, wB97X-D/def2-TZVP Energy=-956.49664 hartrees, Gibbs Correction=329.197 kJ/mol
Te     -3.67243     -1.72860      0.03144
Te     -1.17383      2.31526     -1.71012
N      -3.92878      1.12542     -0.64946
N      -0.44644     -0.11034     -0.29120
C      -2.88039      0.20775     -0.35185
C      -5.12025      0.50038     -1.05131
C      -5.30412     -0.80482     -0.88824
C      -4.15306      2.19751      0.32253
C      -1.61668      0.56122     -0.61536
C       0.73796      1.51121     -1.54055
C       0.73365      0.38765     -0.82589
C      -0.39392     -1.04954      0.81190
H      -6.19862     -1.32981     -1.18385
H      -5.87993      1.15881     -1.45677
H       1.62544     -0.18590     -0.60848
H       1.62552      1.94315     -1.97157
H      -0.72454     -2.04938      0.52426
H      -1.02140     -0.68889      1.63116
H       0.63088     -1.12289      1.17316
H      -4.55084      1.80892      1.26747
H      -4.86631      2.91106     -0.09274
H      -3.21957      2.72226      0.51927
22
NTeHC Z dimer, wB97X-D/def2-TZVP Energy=-956.4942 hartrees, Gibbs Correction=328.116 kJ/mol
Te     -6.99432     -1.15302     -0.00743
Te     -3.25923     -0.82564     -0.38161
N      -3.87438      1.97294      0.21382
N      -6.82593      1.76859     -0.04641
C      -8.16651      1.44532      0.14778
C      -8.57384      0.18174      0.22432
C      -5.92947      0.67517     -0.04867
C      -4.59152      0.77543     -0.00964
C      -2.50448      1.90694     -0.02783
C      -1.90990      0.75975     -0.34307
C      -6.57901      2.83574     -1.01108
C      -4.26498      2.77666      1.36809
H      -8.84400      2.28902      0.20661
H      -9.59588     -0.11634      0.39056
H      -1.96758      2.84171      0.08196
H      -0.85839      0.66159     -0.55690
H      -5.55185      3.18631     -0.93433
H      -7.25165      3.66670     -0.79786
H      -6.75130      2.49149     -2.03632
H      -5.33722      2.96101      1.35445
H      -3.74237      3.73246      1.32628
H      -4.01202      2.27235      2.30650
40
NOHC tBu E dimer, wB97X-D/def2-TZVP Energy=-806.6453 hartrees, Gibbs Correction=791.555 kJ/mol
C       0.06470     -0.08219     -0.01102
N       0.45925     -0.96954      1.12801
C       1.63934     -0.77474      1.88796
O       1.32461     -0.83091      3.23586
C       0.03255     -1.29644      3.29699
C      -0.49224     -1.37398      2.08442
H      -1.47440     -1.71244      1.81216
H      -0.35135     -1.53894      4.27122
C       2.92041     -0.74648      1.49845
O       3.23493     -0.69044      0.15043
C       4.52695     -0.22477      0.08901
C       5.05196     -0.14708      1.30154
N       4.10061     -0.55164      2.25824
C       4.49498     -1.43854      3.39736
C       3.85535     -2.81955      3.24848
H       4.12710     -3.27077      2.29200
H       2.77038     -2.76981      3.31088
H       4.21182     -3.47065      4.04850
C       4.07596     -0.78015      4.71373
H       4.36148     -1.41126      5.55860
H       3.00199     -0.61916      4.74611
H       4.57342      0.18519      4.82275
C       6.01507     -1.61501      3.41619
H       6.38236     -2.08018      2.50006
H       6.27950     -2.26091      4.25386
H       6.53289     -0.66564      3.56330
H       6.03422      0.19132      1.57347
H       4.91079      0.01761     -0.88534
C       0.48313     -0.74036     -1.32774
H       0.19754     -0.10903     -2.17249
H      -0.01464     -1.70546     -1.43687
H       1.55696     -0.90155     -1.36000
C       0.70444      1.29873      0.13808
H       0.34734      1.95022     -0.66144
H       1.78928      1.24875      0.07495
H       0.43356      1.74943      1.09515
C      -1.45534      0.09466     -0.02936
H      -1.71998      0.74038     -0.86722
H      -1.82212      0.56036      0.88677
H      -1.97336     -0.85466     -0.17587
40
NOHC tBu Z dimer, wB97X-D/def2-TZVP Energy=-806.64966 hartrees, Gibbs Correction=792.528 kJ/mol
C      -0.02926     -0.13767      0.05073
N      -0.06643     -0.17923      1.55203
C       1.15207     -0.15755      2.26532
O       1.36101     -1.38371      2.88700
C       0.13506     -1.99204      2.85676
C      -0.72139     -1.31824      2.10374
H      -1.75047     -1.54589      1.89216
H       0.03180     -2.89483      3.43316
C       1.95753      0.86443      2.58617
O       3.18757      0.57814      3.16842
C       3.97729      1.64422      2.83203
C       3.26874      2.61598      2.27663
N       1.89745      2.23029      2.23141
C       0.96233      3.13049      2.98837
C      -0.47196      2.63677      2.84497
H      -0.59932      1.64477      3.27310
H      -0.77602      2.59459      1.79999
H      -1.13585      3.32473      3.37157
C       1.06778      4.52282      2.36890
H       0.31028      5.17535      2.80496
H       0.90238      4.47445      1.29111
H       2.03830      4.98485      2.55308
C       1.33434      3.17602      4.47314
H       1.24965      2.18278      4.91795
H       0.66325      3.84826      5.01085
H       2.35651      3.53053      4.61335
H       3.60929      3.56653      1.90790
H       5.02793      1.55085      3.04500
C       0.71272      1.10562     -0.42368
H       0.68852      1.13455     -1.51449
H       1.75392      1.09790     -0.10655
H       0.25226      2.01552     -0.04262
C      -1.47498     -0.06204     -0.43793
H      -1.48866      0.08337     -1.51889
H      -1.99127      0.77695      0.03147
H      -2.03125     -0.97596     -0.22629
C       0.66269     -1.38176     -0.51281
H       0.67956     -1.34317     -1.60349
H       0.14600     -2.29420     -0.21206
H       1.69392     -1.43809     -0.15839
40
NSHC tBu E dimer, wB97X-D/def2-TZVP Energy=-1452.6237 hartrees, Gibbs Correction=776.309 kJ/mol
S      -3.77932     -0.68681      1.01780
S      -0.68996      2.18046     -0.14693
N      -3.73022      1.66950     -0.19262
N      -0.67734     -0.42524      0.37234
C      -2.89226      0.57881      0.12958
C      -4.81639      1.65062      0.70625
C      -4.98379      0.52882      1.39850
C      -4.11667      1.97445     -1.61646
C      -1.55773      0.63507      0.05233
C       0.65439      1.45802      0.70962
C       0.50340      0.15084      0.89341
C      -0.43204     -1.50578     -0.64938
C      -1.73179     -2.21922     -0.99554
C       0.52575     -2.53207     -0.04089
C       0.18126     -0.90892     -1.92008
C      -4.41341      3.47123     -1.69545
C      -5.34815      1.15682     -2.02580
C      -2.98497      1.64454     -2.58210
H      -5.76271      0.32895      2.11565
H      -5.46656      2.51033      0.75618
H       1.21529     -0.48391      1.39507
H       1.48702      2.05783      1.03881
H      -0.52113     -0.23452     -2.41179
H       0.44026     -1.70382     -2.62192
H       1.08773     -0.34695     -1.68886
H      -2.46757     -1.54204     -1.42731
H      -2.16788     -2.69146     -0.11501
H      -1.52419     -2.99555     -1.73357
H       0.56460     -3.40996     -0.68629
H       0.17708     -2.84682      0.94420
H       1.54296     -2.15058      0.04821
H      -3.30803      1.90422     -3.59101
H      -2.74497      0.58142     -2.57120
H      -2.07821      2.20701     -2.36617
H      -4.67992      3.74458     -2.71806
H      -3.53616      4.04597     -1.39659
H      -5.24738      3.75762     -1.05313
H      -5.58834      1.34465     -3.07366
H      -6.22316      1.41350     -1.42885
H      -5.15692      0.08880     -1.90291
40
NSHC tBu Z dimer, wB97X-D/def2-TZVP Energy=-1452.6213 hartrees, Gibbs Correction=776.488 kJ/mol
C      -0.29954     -0.02469      0.11855
N      -0.28537     -0.00449      1.62285
C       0.96230     -0.01586      2.29596
S       1.21269     -1.57086      3.13975
C      -0.51241     -1.84783      3.02615
C      -1.11314     -0.97377      2.22572
H      -2.16925     -0.96923      2.00735
H      -0.98319     -2.64775      3.57363
C       1.82205      0.99975      2.49046
S       3.44089      0.67957      3.17411
C       4.01472      2.11148      2.34524
C       3.02086      2.83626      1.84210
N       1.71738      2.34433      2.05646
C       0.81180      3.28931      2.79934
C      -0.59728      2.72223      2.91567
H      -0.61331      1.79484      3.48482
H      -1.03466      2.52908      1.93777
H      -1.21956      3.44974      3.43968
C       0.74021      4.59252      2.00120
H      -0.02875      5.23542      2.43088
H       0.47754      4.39238      0.96091
H       1.67610      5.15136      2.02501
C       1.36098      3.55872      4.20419
H       1.36170      2.64460      4.79970
H       0.74157      4.29870      4.71486
H       2.38218      3.94048      4.16090
H       3.14888      3.76367      1.30660
H       5.06817      2.32739      2.27608
C      -1.75289      0.11210     -0.34023
H      -1.77484      0.26413     -1.41969
H      -2.22887      0.97088      0.13674
H      -2.34244     -0.77977     -0.12766
C       0.29543     -1.33629     -0.40378
H       0.21100     -1.38084     -1.49137
H      -0.22531     -2.19892      0.01531
H       1.35122     -1.41153     -0.13980
C       0.49236      1.14598     -0.44991
H       0.41961      1.11831     -1.53857
H       1.54517      1.08990     -0.18133
H       0.10272      2.09982     -0.09796
40
NSeHC tBu E dimer, wB97X-D/def2-TZVP Energy=-5459.4507 hartrees, Gibbs Correction=764.897 kJ/mol
C      -0.26118     -0.20248      0.01211
N      -0.24662     -0.61148      1.46238
C       0.98853     -0.69066      2.13845
Se      1.47367     -2.51394      2.54740
C      -0.37307     -2.82802      2.25917
C      -0.99717     -1.77727      1.73949
H      -2.05076     -1.76429      1.50775
H      -0.83822     -3.76465      2.52044
C      -1.71582     -0.13917     -0.45712
H      -1.75427      0.33452     -1.43869
H      -2.31738      0.45524      0.23282
H      -2.16442     -1.12737     -0.55844
C       0.51836     -1.21599     -0.83148
H       0.43791     -0.96587     -1.89108
H       0.12956     -2.22540     -0.68731
H       1.57493     -1.21611     -0.55956
C       0.35028      1.18166     -0.16413
H       0.34119      1.43968     -1.22418
H       1.38385      1.22088      0.17659
H      -0.22189      1.93928      0.37270
C       1.62589      0.34326      2.69058
Se      0.75927      2.02866      3.06369
C       1.93036      2.04034      4.55478
C       2.85529      1.09036      4.48424
N       2.85382      0.23507      3.36590
C       4.17013      0.15792      2.63894
C       5.10440     -0.71454      3.47692
H       6.07214     -0.81127      2.98142
H       4.67655     -1.70926      3.60752
H       5.28275     -0.28756      4.46466
C       4.76074      1.56197      2.45794
H       5.68973      1.50375      1.88857
H       4.98026      2.03634      3.41426
H       4.06354      2.20399      1.91581
C       4.01235     -0.46718      1.25779
H       4.99476     -0.50563      0.78554
H       3.35633      0.12549      0.62067
H       3.62596     -1.48430      1.29846
H       3.63456      0.95697      5.22055
H       1.83147      2.76112      5.34981
40
NSeHC tBu Z dimer, wB97X-D/def2-TZVP Energy=-5459.4463 hartrees, Gibbs Correction=762.395 kJ/mol
C      -0.37028      0.01218      0.13398
N      -0.28539      0.47513      1.56301
C       0.98576      0.53984      2.17999
Se      1.15477     -0.82593      3.54342
C      -0.73804     -0.82529      3.47215
C      -1.20496     -0.13888      2.43482
H      -2.25755     -0.03328      2.21834
H      -1.33510     -1.32802      4.21531
C      -1.82350      0.14211     -0.32622
H      -1.87050     -0.02422     -1.40269
H      -2.20922      1.14210     -0.11796
H      -2.47804     -0.59289      0.14260
C       0.08530     -1.44640      0.02410
H      -0.05205     -1.81048     -0.99614
H      -0.48894     -2.08703      0.69566
H       1.14115     -1.53926      0.28108
C       0.49514      0.88013     -0.77119
H       0.38799      0.52497     -1.79765
H       1.54779      0.81982     -0.50331
H       0.19251      1.92550     -0.72863
C       1.92808      1.48361      2.04826
Se      3.70051      1.20339      2.77600
C       4.22464      2.36773      1.37606
C       3.18601      2.95807      0.79481
N       1.89143      2.65886      1.26201
C       1.12216      3.84439      1.77709
C      -0.32828      3.47306      2.05963
H      -0.85525      4.36679      2.39837
H      -0.40945      2.72058      2.84161
H      -0.82253      3.09173      1.16752
C       1.13501      4.92859      0.69715
H       0.44729      5.72447      0.98405
H       0.80770      4.52394     -0.26256
H       2.11848      5.38188      0.57224
C       1.76581      4.37757      3.06102
H       1.25883      5.28726      3.38898
H       2.82018      4.61176      2.90337
H       1.69569      3.63973      3.86120
H       3.28131      3.66593     -0.01501
H       5.25892      2.50142      1.10410
40
NTeHC tBu E dimer, wB97X-D/def2-TZVP Energy=-1192.4009 hartrees, Gibbs Correction=757.329 kJ/mol
C      -0.33536     -0.27865      0.18956
N      -0.20909     -0.61976      1.65164
C       1.06177     -0.70852      2.26133
Te      1.54628     -2.72077      2.75748
C      -0.54012     -2.77628      2.62033
C      -1.04517     -1.67848      2.06709
H      -2.10395     -1.55603      1.88125
H      -1.14435     -3.60588      2.95280
C       1.64728      0.36076      2.80199
Te      0.50962      2.12375      3.18771
C       1.99436      2.23129      4.64473
C       2.93804      1.30872      4.49131
N       2.91287      0.39441      3.41435
C       4.14524      0.43564      2.54716
C       4.20648     -0.77967      1.63137
H       5.10663     -0.71645      1.01813
H       3.35196     -0.83553      0.96003
H       4.26230     -1.70293      2.21090
C       5.38469      0.40300      3.44500
H       6.26578      0.23748      2.82458
H       5.31778     -0.41352      4.16628
H       5.53759      1.33953      3.98051
C       4.14582      1.71496      1.70509
H       5.07312      1.79057      1.13403
H       4.06118      2.59847      2.34028
H       3.31038      1.71791      1.00376
H       3.76658      1.21708      5.17790
H       1.98307      2.92998      5.46665
C      -1.69385      0.38880     -0.02640
H      -1.79888      0.67427     -1.07451
H      -1.78607      1.28657      0.58679
H      -2.52375     -0.27665      0.21238
C      -0.22468     -1.54797     -0.66506
H      -0.27337     -1.29171     -1.72488
H      -1.02930     -2.25112     -0.44954
H       0.72424     -2.05288     -0.47649
C       0.75890      0.68740     -0.25069
H       0.59633      0.93654     -1.29993
H       1.74862      0.24128     -0.16223
H       0.74965      1.61593      0.31960
40
NTeHC tBu Z dimer, wB97X-D/def2-TZVP Energy=-1192.3936 hartrees, Gibbs Correction=756.147 kJ/mol
C       0.31826     -0.40530      0.57194
N       1.82117     -0.35313      0.59021
C       2.51070      0.86687      0.53746
Te      3.79820      0.88728     -1.15789
C       3.51735     -1.16343     -0.85491
C       2.52163     -1.40453     -0.00396
H       2.20657     -2.40888      0.25112
H       4.10204     -1.93146     -1.33459
C      -0.18326     -0.99732      1.88778
H      -1.26929     -1.11002      1.86387
H       0.08041     -0.34417      2.71840
H       0.25459     -1.98254      2.06321
C      -0.15218     -1.27543     -0.60140
H      -1.23924     -1.22091     -0.67291
H       0.11335     -2.32503     -0.47518
H       0.27291     -0.92302     -1.54263
C      -0.27413      0.98912      0.37040
H      -1.35762      0.89249      0.28737
H       0.09977      1.44780     -0.54586
H      -0.06126      1.65226      1.20427
C       2.51656      1.82233      1.47372
Te      3.12996      3.82294      1.05884
C       1.64180      4.10410      2.49655
C       1.28912      2.97017      3.09692
N       1.87339      1.73963      2.73743
C       2.62527      1.05972      3.85459
C       3.08876     -0.32920      3.42879
H       3.64461     -0.77627      4.25476
H       3.75181     -0.28574      2.56568
H       2.24936     -0.97633      3.18626
C       1.67835      0.91218      5.04827
H       2.14364      0.26753      5.79450
H       0.73441      0.45595      4.74569
H       1.46877      1.86658      5.53180
C       3.84834      1.88464      4.27070
H       4.31086      1.43838      5.15346
H       3.57023      2.91125      4.51510
H       4.59402      1.91046      3.47516
H       0.55211      2.94480      3.88837
H       1.20666      5.06386      2.72746
19
MeNHC-BH3, wB97X-D/def2-TZVP Energy=-331.51416 hartrees, Gibbs Correction=333.463 kJ/mol
N      -3.21359      2.96084     -3.84266
N      -4.38245      1.17167     -3.85990
C      -3.65718      1.96618     -3.05069
C      -3.65640      2.79403     -5.13453
C      -2.37814      4.03995     -3.35997
C      -4.39493      1.66675     -5.14613
C      -5.06630     -0.03125     -3.42526
B      -3.35737      1.82100     -1.49635
H      -3.41102      3.48253     -5.92304
H      -4.92059      1.17836     -5.94673
H      -4.36340     -0.70115     -2.93624
H      -5.49535     -0.51979     -4.29769
H      -5.85555      0.21818     -2.71868
H      -2.86896      4.53187     -2.52193
H      -2.21540      4.75004     -4.16789
H      -1.42479      3.64380     -3.01300
H      -3.78729      2.83128     -0.95883
H      -2.14259      1.79105     -1.36859
H      -3.88417      0.82147     -1.05632
15
NOHC-BH3, wB97X-D/def2-TZVP Energy=-312.04797 hartrees, Gibbs Correction=231.292 kJ/mol
O      -1.06447      2.77627     -0.37592
N       1.01267      2.80271      0.12650
C      -0.71880      4.07527     -0.15503
C       0.57699      4.11813      0.16104
C       0.00222      1.99787     -0.20146
C       2.35353      2.32432      0.39928
B       0.04797      0.43105     -0.35488
H      -1.48298      4.82063     -0.26121
H       1.22287      4.94105      0.40340
H       2.99126      3.17302      0.63378
H       2.73364      1.79606     -0.47356
H       2.32691      1.62962      1.23733
H      -1.03913      0.01143     -0.66649
H       0.44000      0.00555      0.72202
H       0.91105      0.20622     -1.19088
15
NSHC-BH3, wB97X-D/def2-TZVP Energy=-635.03 hartrees, Gibbs Correction=222.134 kJ/mol
S      -1.48561      2.86986     -0.40451
N       0.93759      2.79648      0.09660
C      -0.68656      4.36428     -0.10806
C       0.61185      4.13694      0.14469
C      -0.06657      1.96129     -0.18597
C       2.28280      2.29419      0.33582
B       0.04272      0.38414     -0.30173
H      -1.18873      5.31471     -0.13120
H       1.37626      4.86269      0.36697
H       2.94675      3.13307      0.52918
H       2.61825      1.73631     -0.53658
H       2.26885      1.61727      1.18837
H      -1.04106     -0.08501     -0.56983
H       0.47364     -0.01210      0.77155
H       0.87792      0.15970     -1.16625
15
NSeHC-BH3, wB97X-D/def2-TZVP Energy=-2638.437 hartrees, Gibbs Correction=216.089 kJ/mol
Se     -1.61882      2.90542     -0.51990
N       0.90796      2.79064      0.09783
C      -0.65980      4.45685     -0.14328
C       0.60919      4.14411      0.14391
C      -0.06969      1.94426     -0.22024
C       2.24681      2.28776      0.38306
B       0.05846      0.37089     -0.33066
H      -1.08116      5.44622     -0.15996
H       1.39708      4.83365      0.40098
H       2.89764      3.12318      0.62808
H       2.62441      1.75490     -0.48794
H       2.19860      1.58786      1.21548
H      -1.00805     -0.11153     -0.64423
H       0.44755     -0.02380      0.75960
H       0.93251      0.15056     -1.15733
15
NTeHC-BH3, wB97X-D/def2-TZVP Energy=-504.90506 hartrees, Gibbs Correction=211.026 kJ/mol
Te     -1.82862      2.94551     -0.55087
N       0.87584      2.77774      0.08551
C      -0.63444      4.55935     -0.11710
C       0.61005      4.14517      0.14385
C      -0.09104      1.91922     -0.22232
C       2.22043      2.27543      0.35930
B       0.06043      0.34777     -0.32467
H      -0.93584      5.59264     -0.09711
H       1.43728      4.78960      0.40002
H       2.87489      3.11018      0.59635
H       2.58908      1.74048     -0.51428
H       2.18057      1.57659      1.19305
H      -1.00178     -0.15540     -0.62842
H       0.46227     -0.03909      0.76454
H       0.93165      0.12916     -1.15565
14
tBuO radical, wB97X-D/def2-TZVP Energy=-233.0245 hartrees, Gibbs Correction=244.81 kJ/mol
O      -0.03921      0.06863      1.35386
C       0.01378     -0.02373     -0.01200
C       1.46267      0.00218     -0.50789
C      -0.72638      1.25781     -0.47513
C      -0.73303     -1.26556     -0.50741
H       2.00083     -0.87123     -0.13665
H       1.49881     -0.01206     -1.59875
H       1.96903      0.89799     -0.14797
H      -1.75287      1.25982     -0.11105
H      -0.21402      2.14780     -0.11231
H      -0.73276      1.26787     -1.56606
H      -1.76203     -1.25672     -0.14738
H      -0.73926     -1.30444     -1.59836
H      -0.24555     -2.16837     -0.13646
15
tBuOH, wB97X-D/def2-TZVP Energy=-233.70123 hartrees, Gibbs Correction=281.944 kJ/mol
O      -7.77972      2.39462     -0.02356
C      -6.90469      1.26754      0.00211
C      -6.37961      1.05492      1.41983
C      -5.74980      1.49407     -0.97138
C      -7.75732      0.08816     -0.43874
H      -5.15462      2.35964     -0.66765
H      -6.13491      1.67721     -1.97535
H      -5.08636      0.62759     -1.00468
H      -5.78903      1.91538      1.74626
H      -5.74051      0.17151      1.47381
H      -7.21176      0.92660      2.11354
H      -8.59846     -0.04478      0.24305
H      -7.16824     -0.83015     -0.44982
H      -8.15278      0.26226     -1.44023
H      -7.28613      3.16870      0.25235
18
MeNHC-BH2 radical, wB97X-D/def2-TZVP Energy=-330.88132 hartrees, Gibbs Correction=307.405 kJ/mol
N      -3.16715      2.96809     -3.83299
N      -4.40192      1.17884     -3.83169
C      -3.63956      1.97395     -3.00310
C      -3.62697      2.78344     -5.11313
C      -2.31906      4.04225     -3.38628
C      -4.39352      1.67308     -5.11236
C      -5.10538      0.00536     -3.38386
B      -3.38399      1.79798     -1.53742
H      -3.37326      3.45158     -5.91683
H      -4.92841      1.19753     -5.91515
H      -4.40692     -0.71839     -2.96147
H      -5.62256     -0.44236     -4.23031
H      -5.83124      0.26899     -2.61306
H      -2.81884      4.62050     -2.60780
H      -2.09332      4.69056     -4.23081
H      -1.38956      3.64656     -2.97435
H      -3.87740      0.87113     -0.96193
H      -2.68993      2.58641     -0.96268
14
NOHC-BH2 radical, wB97X-D/def2-TZVP Energy=-311.4227 hartrees, Gibbs Correction=205.747 kJ/mol
O      -1.07517      2.73297     -0.38503
N       1.04701      2.78532      0.13082
C      -0.72062      4.02386     -0.15990
C       0.57675      4.07982      0.15838
C       0.02355      1.93910     -0.20537
C       2.39276      2.35492      0.41514
B       0.03151      0.45663     -0.35980
H      -1.47879      4.77639     -0.26295
H       1.20162      4.91986      0.39981
H       3.00598      3.22791      0.62783
H       2.80636      1.82113     -0.44117
H       2.40251      1.68562      1.27644
H      -0.97699     -0.10454     -0.66171
H       1.05914     -0.12844     -0.17452
14
NSHC-BH2 radical, wB97X-D/def2-TZVP Energy=-634.41046 hartrees, Gibbs Correction=196.879 kJ/mol
S      -1.50778      2.82618     -0.41311
N       0.97293      2.77856      0.10151
C      -0.68979      4.31691     -0.11369
C       0.61173      4.09584      0.13983
C      -0.05309      1.90044     -0.18856
C       2.32181      2.31682      0.34510
B       0.02250      0.41498     -0.30149
H      -1.19042      5.26781     -0.13658
H       1.35829      4.84219      0.35950
H       2.96011      3.17433      0.54652
H       2.69946      1.77937     -0.52527
H       2.34066      1.64099      1.20074
H      -0.97143     -0.19674     -0.56281
H       1.06438     -0.15039     -0.13305
14
NSeHC-BH2 radical, wB97X-D/def2-TZVP Energy=-2637.8206 hartrees, Gibbs Correction=191.185 kJ/mol
Se     -1.63549      2.86061     -0.53231
N       0.94377      2.77491      0.10536
C      -0.66439      4.40952     -0.14836
C       0.60961      4.10103      0.14180
C      -0.05629      1.88447     -0.22416
C       2.28502      2.30956      0.39590
B       0.03928      0.40129     -0.33434
H      -1.08730      5.39771     -0.16479
H       1.37902      4.81312      0.39836
H       2.91696      3.16395      0.62749
H       2.69429      1.77840     -0.46388
H       2.27176      1.62740      1.24644
H      -0.93801     -0.22117     -0.63375
H       1.07666     -0.16013     -0.12702
14
NTeHC-BH2, wB97X-D/def2-TZVP Energy=-504.29193 hartrees, Gibbs Correction=187.274 kJ/mol
Te     -1.84020      2.90002     -0.56280
N       0.91228      2.76412      0.09380
C      -0.64015      4.51115     -0.12257
C       0.61197      4.09966      0.14202
C      -0.08112      1.86052     -0.22572
C       2.25819      2.29509      0.37058
B       0.04083      0.37820     -0.32689
H      -0.94673      5.54226     -0.10363
H       1.42062      4.76950      0.39791
H       2.89534      3.14696      0.59664
H       2.65727      1.76428     -0.49405
H       2.25248      1.61191      1.22017
H      -0.92942     -0.26283     -0.61617
H       1.08358     -0.17663     -0.12470
36
MeNHC-BH2 dimer, wB97X-D/def2-TZVP Energy=-661.83453 hartrees, Gibbs Correction=681.897 kJ/mol
B       0.02208      0.00240     -0.03230
H       0.00991     -0.08558      1.18578
H       1.15943     -0.05983     -0.47199
C      -0.67164      1.32594     -0.49068
N      -1.70421      1.95990      0.10930
C      -2.17208      2.98929     -0.67978
H      -2.99618      3.61317     -0.38387
C      -1.40848      3.00718     -1.78817
N      -0.48913      1.98834     -1.65488
C       0.48831      1.59537     -2.64348
H       0.37498      2.22814     -3.52172
H       1.49513      1.70013     -2.24119
H       0.32445      0.55203     -2.91294
H      -1.43361      3.65043     -2.64928
C      -2.27748      1.52796      1.36246
H      -3.12473      2.16777      1.60210
H      -2.60836      0.49333      1.26883
H      -1.53413      1.58771      2.15620
B      -1.07782     -1.22769     -0.81339
H      -1.03901     -1.16179     -2.03207
H      -2.22366     -1.14070     -0.39973
C      -0.41914     -2.55408     -0.31375
N       0.61630     -3.21958     -0.87272
C       1.04057     -4.24340     -0.05265
H       1.85911     -4.88913     -0.31519
C       0.24691     -4.22513      1.03448
N      -0.64759     -3.19107      0.85685
C      -1.63901     -2.75756      1.81354
H      -2.63271     -2.80067      1.36995
H      -1.59637     -3.40813      2.68500
H      -1.43005     -1.72825      2.10603
H       0.23600     -4.85293      1.90725
C       1.22857     -2.82529     -2.12026
H       1.57638     -1.79516     -2.04082
H       2.06899     -3.48569     -2.32586
H       0.50338     -2.88820     -2.93037
28
NOHC-BH2 E dimer, wB97X-D/def2-TZVP Energy=-622.9042 hartrees, Gibbs Correction=478.073 kJ/mol
B      -0.01178      0.00883     -0.00528
H      -0.10491     -0.09035      1.19948
H       1.12205     -0.08625     -0.42755
C      -0.67850      1.30639     -0.50746
O      -1.68741      1.93675      0.11096
C      -2.14896      2.93986     -0.68970
H      -2.97052      3.52884     -0.32789
C      -1.42149      2.96088     -1.80637
N      -0.49295      1.94100     -1.67534
C       0.48886      1.53906     -2.65885
H       0.37488      2.16183     -3.54350
H       1.49233      1.65357     -2.25160
H       0.32919      0.49181     -2.91299
H      -1.46900      3.59505     -2.67291
B      -1.13210     -1.16289     -0.91452
H      -1.03882     -1.06380     -2.11927
H      -2.26597     -1.06774     -0.49237
C      -0.46554     -2.46041     -0.41209
O       0.54351     -3.09086     -1.03020
C       1.00486     -4.09387     -0.22930
H       1.82649     -4.68290     -0.59087
C       0.27713     -4.11475      0.88719
N      -0.65138     -3.09487      0.75582
C      -1.63340     -2.69274      1.73903
H      -2.63674     -2.80679      1.33132
H      -1.52002     -3.31574      2.62360
H      -1.47346     -1.64560      1.99344
H       0.32443     -4.74881      1.75382
28
NOHC-BH2 Z dimer, wB97X-D/def2-TZVP Energy=-622.9027 hartrees, Gibbs Correction=478.128 kJ/mol
B       0.10196      0.01444     -0.21783
H       0.01584      0.05322      0.99574
H       1.22995     -0.10987     -0.63429
C      -0.59841      1.23204     -0.85460
O      -0.27890      1.75267     -2.04683
C      -1.20355      2.69219     -2.39253
H      -1.08227      3.18660     -3.33786
C      -2.09886      2.78867     -1.40976
N      -1.70112      1.87847     -0.44281
C      -2.38770      1.58805      0.79607
H      -3.27731      2.21081      0.85836
H      -2.66541      0.53453      0.81256
H      -1.73303      1.79442      1.64177
H      -2.97010      3.40884     -1.30192
B      -1.05435     -1.26581     -0.92611
H      -1.19074     -1.14380     -2.12095
H      -2.09827     -1.30332     -0.30157
C      -0.16871     -2.48134     -0.58381
O       0.75488     -3.00134     -1.40325
C       1.48079     -3.93702     -0.72861
H       2.27288     -4.43096     -1.25911
C       1.00371     -4.03236      0.51229
N      -0.04105     -3.12444      0.58817
C      -0.84442     -2.83397      1.75449
H      -1.88832     -3.07600      1.55875
H      -0.47938     -3.42731      2.59002
H      -0.76433     -1.77247      1.98657
H       1.29880     -4.64956      1.34132
28
NSHC-BH2 E dimer, wB97X-D/def2-TZVP Energy=-1268.8672 hartrees, Gibbs Correction=453.927 kJ/mol
B      -0.01642      0.00616     -0.00523
H       0.03939     -0.03409      1.20770
H       1.07117      0.02630     -0.54327
C      -0.92502      1.16915     -0.48255
S      -2.18217      1.86652      0.45439
C      -2.73828      2.84411     -0.85273
H      -3.58257      3.50621     -0.77117
C      -1.96543      2.64096     -1.92754
N      -0.95765      1.72324     -1.70863
C      -0.00395      1.34454     -2.73727
H      -0.24175      1.88244     -3.65217
H       1.00595      1.58995     -2.41263
H      -0.06607      0.27050     -2.90431
H      -2.05606      3.10524     -2.89664
B      -1.03034     -1.40128     -0.69684
H      -1.08646     -1.36089     -1.90975
H      -2.11780     -1.42167     -0.15851
C      -0.12139     -2.56415     -0.21991
S       1.13566     -3.26110     -1.15729
C       1.69240     -4.23870      0.14956
H       2.53682     -4.90060      0.06770
C       0.91980     -4.03587      1.22461
N      -0.08829     -3.11838      1.00609
C      -1.04182     -2.74005      2.03502
H      -2.05172     -2.98582      1.71064
H      -0.80357     -3.27791      2.94983
H      -0.97997     -1.66600      2.20211
H       1.01082     -4.50023      2.19364
28
NSHC-BH2 Z dimer, wB97X-D/def2-TZVP Energy=-1268.8665 hartrees, Gibbs Correction=458.25 kJ/mol
C       0.00146     -0.02080      0.00635
N       0.07085      0.06752      1.45336
C       1.25220      0.05963      2.09843
B       2.66051     -0.16035      1.48557
H       3.53367      0.18339      2.25174
H       2.74740      0.34785      0.38213
S       0.94790      0.18129      3.78058
C      -0.76306      0.19087      3.56133
H      -1.45813      0.24475      4.38105
C      -1.05219      0.12562      2.25505
H      -2.02898      0.11608      1.79809
H      -1.04237     -0.06475     -0.29584
H       0.48174      0.84809     -0.44143
H       0.52442     -0.91974     -0.31831
B       2.60807     -2.02537      1.40124
H       1.77434     -2.42006      0.60616
H       2.46829     -2.47373      2.51789
C       4.04850     -2.25397      0.87363
S       5.40735     -2.53096      1.88139
C       6.51470     -2.45692      0.56134
H       7.57833     -2.56594      0.68292
C       5.84464     -2.25396     -0.58053
N       4.47911     -2.15728     -0.39809
C       3.55420     -1.92435     -1.49209
H       3.00057     -1.00623     -1.29841
H       4.11673     -1.83451     -2.41859
H       2.85022     -2.75218     -1.56405
H       6.25362     -2.16461     -1.57436
28
NSeHC-BH2 E dimer, wB97X-D/def2-TZVP Energy=-5275.6836 hartrees, Gibbs Correction=445.555 kJ/mol
B      -0.02569      0.00723      0.04214
H      -0.01930      0.00345      1.25539
H       1.07662     -0.01182     -0.46015
C      -0.92552      1.12954     -0.52267
Se     -2.35080      1.89193      0.40728
C      -2.78269      2.83326     -1.14625
H      -3.61969      3.50482     -1.22836
C      -1.90470      2.54162     -2.11015
N      -0.90690      1.64457     -1.76307
C       0.10581      1.22800     -2.72126
H      -0.05484      1.75584     -3.65835
H       1.09688      1.45424     -2.33199
H       0.03023      0.15293     -2.87815
H      -1.90514      2.93802     -3.11406
B      -1.05168     -1.42409     -0.63197
H      -1.10329     -1.39748     -1.84440
H      -2.13457     -1.42186     -0.08887
C      -0.12295     -2.55138     -0.12632
Se      1.25930     -3.29090     -1.13669
C       1.76298     -4.26130      0.37723
H       2.60475     -4.93131      0.40792
C       0.92984     -3.99081      1.38593
N      -0.08284     -3.08739      1.10420
C      -1.05953     -2.70349      2.11262
H      -2.05991     -2.97955      1.78305
H      -0.82243     -3.21138      3.04455
H      -1.02272     -1.62470      2.25378
H       0.97753     -4.40729      2.38056
28
NSeHC-BH2 Z dimer, wB97X-D/def2-TZVP Energy=-5275.683 hartrees, Gibbs Correction=449.174 kJ/mol
B      -0.03029      0.00106      0.02043
H      -0.04739     -0.04911      1.22911
H       1.08322     -0.01824     -0.46709
C      -0.89802      1.15663     -0.52659
Se     -2.29164      1.94001      0.43132
C      -2.71535      2.91710     -1.10232
H      -3.53501      3.61193     -1.16419
C      -1.85737      2.61876     -2.08202
N      -0.87919      1.69085     -1.75957
C       0.10399      1.25445     -2.73626
H      -0.03464      1.81562     -3.65739
H       1.10754      1.42048     -2.34845
H      -0.02855      0.18887     -2.92473
H      -1.85832      3.03122     -3.07947
B      -1.11101     -1.39212     -0.65273
H      -1.18206     -1.35820     -1.86578
H      -2.18029     -1.35548     -0.08803
C      -0.21935     -2.54460     -0.13941
Se     -0.43458     -3.34583      1.53038
C       1.13800     -4.29879      1.20521
H       1.57347     -4.99445      1.90164
C       1.61779     -3.98510     -0.00132
N       0.87655     -3.06098     -0.72114
C       1.29637     -2.61178     -2.03736
H       1.51203     -1.54386     -1.99852
H       2.18646     -3.16189     -2.33325
H       0.49842     -2.78348     -2.75784
H       2.51252     -4.38442     -0.45427
28
NTeHC-BH2 E dimer, wB97X-D/def2-TZVP Energy=-1008.62134 hartrees, Gibbs Correction=440.184 kJ/mol
C       0.24575      0.07617     -0.03518
N       0.15380      0.05972      1.41842
C       1.27476      0.03928      2.15881
B       2.72691     -0.05527      1.65216
H       3.53337      0.29907      2.48433
H       2.89787      0.41610      0.55117
Te      0.74711      0.00547      4.15568
C      -1.15374     -0.02789      3.36723
H      -2.07309     -0.06947      3.92715
C      -1.09375      0.00535      2.03382
H      -1.95371     -0.00278      1.37934
H      -0.75413      0.14639     -0.45648
H       0.84550      0.92542     -0.35659
H       0.72950     -0.83928     -0.37528
B       2.70019     -1.96413      1.56445
H       1.79470     -2.35806      0.85862
H       2.68088     -2.39057      2.69631
C       4.06867     -2.07979      0.86352
Te      4.29232     -2.17216     -1.18659
C       6.28886     -2.07816     -0.69570
H       7.11406     -2.06527     -1.38813
C       6.42886     -2.03412      0.63143
N       5.28650     -2.05458      1.42758
C       5.41231     -2.02767      2.88031
H       4.95131     -2.91706      3.30682
H       6.46640     -1.99485      3.14474
H       4.90207     -1.14849      3.26997
H       7.37628     -1.98575      1.14886
28
NTeHC-BH2 Z dimer, wB97X-D/def2-TZVP Energy=-1008.62134 hartrees, Gibbs Correction=438.8 kJ/mol
C       0.00331      0.01273      0.00863
N      -0.02205     -0.01990      1.46296
C       1.12731     -0.13202      2.14870
B       2.56535     -0.15139      1.59209
H       2.65397     -0.65107      0.48881
H       3.36572     -0.56555      2.40014
Te      0.69751     -0.14449      4.16754
C      -1.22606      0.09717      3.47732
H      -2.11151      0.19784      4.08259
C      -1.22913      0.11966      2.14220
H      -2.11386      0.23508      1.53197
H      -1.01253      0.10971     -0.36683
H       0.60240      0.86337     -0.31680
H       0.45309     -0.90183     -0.37456
B       2.72524      1.74863      1.51794
H       2.72603      2.16598      2.65425
H       1.88036      2.23912      0.79776
C       4.13808      1.71732      0.90266
Te      5.85276      1.70244      2.04788
C       6.74338      1.43908      0.20890
H       7.79768      1.31716      0.02402
C       5.81421      1.43287     -0.75024
N       4.47919      1.60002     -0.39110
C       3.44250      1.58179     -1.41129
H       2.84489      2.48971     -1.34765
H       3.90496      1.51349     -2.39303
H       2.79233      0.72164     -1.24710
H       6.01771      1.31198     -1.80497