Accuracy

li(i)n3c (dankuy)    694 Li(I)N3C (DANKUY)

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    #  Species Formula
   684 Methyl AzideCH3N3
   685 1,3,5-TriazineC3H3N3
   686 s-Triazine (Geo)C3H3N3
   687 EthylenetricarbonitrileHC5N3
   688 1,1,1-EthanetricarbonitrileC5H3N3
   689 TrisdimethylaminoboraneH18BC6N3
   690 1,3,5-TricyanobenzeneC9H3N3
   691 1,1,1-Tricyano-2-phenyl ethaneC11H7N3
   692 2,2',6',2'-TerpyridineC15H11N3
   693 Li(I)N3C (DANKUY) (Geo)H28LiC15N3
   694 Li(I)N3C (DANKUY) H28LiC15N3
   695 1-H TetrazoleCH2N4
   696 2-H-TetrazoleCH2N4
   697 TetracyanoethyleneC6N4
   698 1,3,5,7-TetraazaadamantaneC6H12N4
   699 Li(I)N4(+) (PIKWAH) (Geo)H32LiC12N4
   700 Li(I)N4(+) (PIKWAH)H32LiC12N4
   701 AdenineC5H5N5
   702 MelamineC3H6N6
   703 Be(II)3N6 (DMABET10) (Geo)C12H36Be3N6
   704 Oxygen, atomO


ΔHf: 18.9 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Li(I)N3C (DANKUY)
 H=18.9 HR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.05994999 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.37425867 +1  140.7267507 +1    0.0000000 +0     1     2     0
  C     2.40764596 +1  149.2916227 +1 -137.5711753 +1     2     1     3
  C     1.39481818 +1   90.0710232 +1 -171.3752277 +1     4     2     1
  C     1.39581006 +1  119.6902698 +1   -0.2859691 +1     5     4     2
  C     1.38109510 +1  120.0105945 +1 -170.3594612 +1     2     1     4
  C     1.48044466 +1  113.3145451 +1   36.1066792 +1     3     1     2
  C     1.48264526 +1  109.8827564 +1 -122.9927505 +1     3     1     8
  C     3.22194185 +1  102.2245467 +1  116.6975067 +1     1     2     3
  C     3.11214382 +1   76.7760695 +1  100.7981366 +1     1     2    10
  C     2.41953117 +1   79.1096164 +1  170.2149215 +1    11     1     2
  C     2.42740018 +1   64.4306943 +1 -159.0733217 +1    10     1     2
  C     1.48510593 +1  102.5269779 +1 -116.8380945 +1     3     1     9
  C     2.46221268 +1   59.8187589 +1  -73.7160406 +1    13    10     1
  C     1.55221315 +1  138.1338496 +1   76.1209431 +1    15    13    10
  N     1.48395336 +1   35.0285683 +1   32.6538625 +1    13    10    15
  N     1.48121492 +1   35.3121605 +1   32.3621003 +1    12    11     1
  H     2.15321639 +1   93.8862102 +1  177.6591193 +1     2     1     7
  H     1.08367055 +1  150.1677909 +1 -179.8068764 +1     4     2     5
  H     1.08264804 +1  120.1836870 +1 -179.7888736 +1     5     4     6
  H     1.08383593 +1  119.6802964 +1 -179.7052017 +1     6     5     4
  H     1.08489199 +1  121.1703668 +1   -5.2667559 +1     7     2     1
  H     1.10294680 +1  110.0223899 +1   54.2664986 +1     8     3     1
  H     1.09946353 +1  114.3603151 +1  121.8958593 +1     8     3    24
  H     1.10604272 +1  109.1429088 +1  121.2287117 +1     8     3    25
  H     1.09963452 +1  114.3429949 +1 -173.1879100 +1     9     3     1
  H     1.10334183 +1  109.8613080 +1  121.7426728 +1     9     3    27
  H     1.10553024 +1  109.1696384 +1  117.2534116 +1     9     3    28
  H     1.10539607 +1   82.8350098 +1   95.5885770 +1    10     1    13
  H     1.09945787 +1  155.9654093 +1 -120.0320061 +1    10     1    30
  H     1.10531145 +1   87.8816192 +1 -133.0693213 +1    10     1    31
  H     1.11344790 +1   68.2039180 +1  166.2050783 +1    11     1    12
  H     1.10316219 +1   94.2935325 +1  105.4060943 +1    11     1    33
  H     1.09814995 +1  156.7132658 +1  168.6783687 +1    11     1    34
  H     1.09962058 +1  145.4300551 +1   -2.5486542 +1    12    11    18
  H     1.10352586 +1   89.9380919 +1 -121.5206882 +1    12    11    36
  H     1.10055100 +1   93.9387660 +1 -108.0579150 +1    12    11    37
  H     1.11451211 +1   81.6946532 +1  140.3359805 +1    13    10    17
  H     1.11161659 +1  100.3770882 +1  104.9212562 +1    13    10    39
  H     1.11193810 +1  112.4912725 +1 -169.3987660 +1    14     3     1
  H     1.11353359 +1  108.7223270 +1 -117.0675267 +1    14     3    41
  H     1.11174529 +1  106.8723648 +1 -147.5287408 +1    15    13    16
  H     1.11036603 +1   80.5830848 +1 -103.6443726 +1    15    13    43
  H     1.11676130 +1  109.5250308 +1  -71.3684956 +1    16    15    13
  H     1.11131204 +1  108.6074417 +1 -115.4859883 +1    16    15    45
  C     1.08460752 +1   33.2366411 +1 -175.1907091 +1    19     2     1