Accuracy

li(i)n2c5 (fagcar)    676 Li(I)N2C5 (FAGCAR)

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    #  Species Formula
   666 PhenazineC12H8N2
   667 PhenazoneC12H8N2
   668 cis-AzobenzeneC12H10N2
   669 Diphenyl diazeneC12H10N2
   670 4,4'-Dimethyl-2,2'-bipyridineC12H12N2
   671 1,(1-Piperidinyl) cyclohexanecarbonitrileC12H20N2
   672 Li(I)(Cp)N2 (SIJNII) (Geo)H23LiC12N2
   673 Li(I)(Cp)N2 (SIJNII)H23LiC12N2
   674 a-Phenyl-1-piperidineacetonitrileC13H16N2
   675 Li(I)N2C5 (FAGCAR) (Geo)H25LiC14N2
   676 Li(I)N2C5 (FAGCAR) H25LiC14N2
   677 2,2'-BiquinolineC18H12N2
   678 TetraisobutylsuccinonitrileC20H36N2
   679 AzideN3
   680 Azide (Geo)N3
   681 Hydrazoic acidHN3
   682 BorazoleH6B3N3
   683 Borazole (Geo)H6B3N3
   684 Methyl AzideCH3N3
   685 1,3,5-TriazineC3H3N3
   686 s-Triazine (Geo)C3H3N3


ΔHf: 26.6 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)N2C5 (FAGCAR)
 H=26.6 HR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.58158465 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.44970646 +1   75.7334109 +1    0.0000000 +0     1     2     0
  N     2.26336792 +1   95.2750358 +1  138.5767495 +1     1     2     3
  C     1.38431690 +1   63.8036681 +1   98.4959323 +1     2     1     3
  C     1.39233585 +1  121.6880253 +1  -68.7497843 +1     5     2     1
  C     1.53354079 +1   91.9884427 +1  -57.8656824 +1     3     1     2
  C     1.34576993 +1   77.5244757 +1  109.5383683 +1     3     1     7
  C     1.56885519 +1   99.5600830 +1  107.2075128 +1     7     3     1
  C     1.48143524 +1  111.5142610 +1   68.4137920 +1     4     1     2
  C     1.48252182 +1  108.3995227 +1 -120.4361979 +1     4     1    10
  C     3.20959452 +1  158.7842061 +1  -97.3143476 +1     1     2     4
  C     2.41988398 +1   65.4589445 +1 -153.6969485 +1    12     1     2
  C     1.48452249 +1  105.3006876 +1 -118.6243122 +1     4     1    11
  C     1.55088598 +1  110.4557533 +1  -41.1270778 +1    14     4     1
  H     1.10867018 +1  108.9239846 +1  -58.5169694 +1    10     4     1
  H     1.10087389 +1  114.0643566 +1 -120.3672395 +1    10     4    16
  H     1.10126356 +1  110.5488712 +1 -121.8311278 +1    10     4    17
  H     1.09978308 +1  114.1819408 +1  177.5895054 +1    11     4     1
  H     1.10179625 +1  110.7003537 +1  122.3265587 +1    11     4    19
  H     1.11188054 +1  108.6086790 +1  117.0224088 +1    11     4    20
  H     1.10120022 +1  154.7049100 +1  -36.9576354 +1    12     1    13
  H     1.10534813 +1   87.5718249 +1  128.5241395 +1    12     1    22
  H     1.10205501 +1   85.7684504 +1  107.6211853 +1    12     1    23
  H     1.10032136 +1   94.1248181 +1 -164.5337634 +1    13    12     1
  H     1.10378720 +1  145.5141397 +1  130.6015694 +1    13    12    25
  H     1.10631232 +1   90.2250453 +1  121.4999387 +1    13    12    26
  H     2.17599761 +1  114.5086365 +1 -138.4039314 +1     2     1     5
  H     1.06703616 +1  121.2148816 +1 -106.8310191 +1     2     1    28
  H     1.09470009 +1  119.2339411 +1  179.3206030 +1     5     2     6
  H     1.06767357 +1  123.0205750 +1 -177.0535796 +1     6     5     2
  H     1.10016664 +1  113.0591363 +1  119.9760437 +1     7     3     9
  H     1.07078087 +1  101.8886647 +1  128.2521784 +1     3     1     8
  H     1.07054635 +1  129.4123510 +1   94.3108011 +1     8     3     1
  H     1.09152528 +1  112.4627330 +1   74.1397869 +1     9     7     3
  H     1.09367320 +1  112.3814848 +1  122.9809667 +1     9     7    35
  H     1.11194241 +1  112.6522403 +1 -121.6633234 +1    14     4    15
  H     1.11270479 +1  109.5588124 +1 -117.3854449 +1    14     4    37
  H     1.11171283 +1  108.7093919 +1 -172.2592939 +1    15    14     4
  H     1.11402714 +1  109.4328476 +1  115.0612618 +1    15    14    39
  N     1.48158131 +1   40.6875793 +1  128.4437403 +1    12     1    24
  C     1.10018922 +1   39.3898415 +1   44.9764453 +1    28     2     1