Accuracy

li(i)(cp)n2 (sijnii)    673 Li(I)(Cp)N2 (SIJNII)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
   663 Ethyl(1,1-dimethylpropyl)malonodinitrileC10H16N2
   664 Meso-2,3-diethyl-2,3-dimethylsuccinodinitrileC10H16N2
   665 Methyl(1,1,2-trimethylpropyl)malonodinitrileC10H16N2
   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


ΔHf: -18.0 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)(Cp)N2 (SIJNII)
 H=-18.0 HR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.25387005 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.26157258 +1   82.5383785 +1    0.0000000 +0     1     2     0
  C     2.44206802 +1  109.0161607 +1  165.6417125 +1     1     2     3
  C     1.48295378 +1  109.6885482 +1  133.0358536 +1     2     1     3
  C     1.48188049 +1  111.5469557 +1 -104.8435915 +1     3     1     2
  C     1.48317786 +1  110.4407903 +1 -121.8362101 +1     3     1     6
  C     1.48563492 +1  104.3091703 +1 -118.3679318 +1     2     1     5
  C     1.48635444 +1  103.8684100 +1 -118.2055539 +1     3     1     7
  C     1.41481408 +1   73.6627371 +1   98.4720995 +1     4     1     2
  C     1.41711644 +1  107.7089209 +1   66.0116479 +1    10     4     1
  C     1.41169768 +1  108.1297619 +1   -0.1721397 +1    11    10     4
  C     1.41718626 +1  108.1347620 +1   -0.1045236 +1    12    11    10
  C     1.48274374 +1  121.6252564 +1 -122.3672584 +1     4     1    10
  H     2.13604583 +1   95.3931984 +1  -95.6395197 +1     2     1     8
  H     1.78012299 +1   64.8018535 +1  -91.2858640 +1    15     2     1
  H     1.77909706 +1   66.8182029 +1  -66.6817314 +1    15     2    16
  H     1.10849380 +1  109.0738477 +1   60.5967220 +1     5     2     1
  H     1.10342283 +1  110.4108300 +1 -117.1330768 +1     5     2    18
  H     1.10021496 +1  114.1613710 +1 -122.0047039 +1     5     2    19
  H     1.10211261 +1  110.5207894 +1   57.4472929 +1     6     3     1
  H     1.10115922 +1  114.0417620 +1  121.5253980 +1     6     3    21
  H     1.10684490 +1  109.2676741 +1  120.5663349 +1     6     3    22
  H     1.10335879 +1  110.3606753 +1  -55.4193167 +1     7     3     1
  H     1.10726488 +1  109.2611993 +1  117.5996714 +1     7     3    24
  H     1.10057921 +1  114.1058751 +1  120.6798976 +1     7     3    25
  H     1.11221838 +1  112.5132129 +1 -164.3948621 +1     8     2     1
  H     1.11380447 +1  109.2519312 +1 -117.0257917 +1     8     2    27
  H     1.11217168 +1  112.4462525 +1 -164.7289263 +1     9     3     1
  H     1.11384392 +1  109.1991932 +1 -117.0126928 +1     9     3    29
  H     1.06518167 +1  126.0888547 +1  174.7435907 +1    10     4    11
  H     1.06650194 +1  125.6619562 +1  175.3441114 +1    11    10    12
  H     1.06639238 +1  125.9952453 +1  175.3250873 +1    12    11    13
  H     1.06538790 +1  126.0187563 +1  175.0777544 +1    13    12    11
  H     1.09562523 +1  112.4407054 +1   60.2108036 +1    14     4     1
  H     1.09611752 +1  112.3020235 +1 -122.7336941 +1    14     4    35
  H     1.10239582 +1  109.6351143 +1 -118.5813098 +1    14     4    36
  C     1.10168947 +1   40.4688741 +1   31.5468445 +1    15     2    17