PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

Nb(IV)Cl4N2 (CYANBA)   4767 Nb(IV)Cl4N2 (CYANBA)

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    #  Species Formula
  4757 Nb(Cp)Cl2N (JIYMAF10) (Geo)C6H8NCl2Nb
  4758 Nb(Cp)Cl2N (JIYMAF10)C6H8NCl2Nb
  4759 Niobium trichloride (Geo)Cl3Nb
  4760 Niobium(III) trichlorideCl3Nb
  4761 Niobium(V) oxide trichloride (Geo)OCl3Nb
  4762 Niobium(V) oxide trichlorideOCl3Nb
  4763 Nb(V)Cl3N2O (ACYNNB10) (Geo)C4H6N2OCl3Nb
  4764 Nb(V)Cl3N2O (ACYNNB10)C4H6N2OCl3Nb
  4765 niobium(V) tetrachloride, cationCl4Nb
  4766 Nb(IV)Cl4N2 (CYANBA) (Geo)C4H6N2Cl4Nb
  4767 Nb(IV)Cl4N2 (CYANBA) C4H6N2Cl4Nb
  4768 Nb(V)Cl4O2 (WIGKIG) (Geo)C12H17O2Cl4Nb
  4769 Nb(V)Cl4O2 (WIGKIG)C12H17O2Cl4Nb
  4770 Nb(IV)Cl4P2 (CUHVIK) (Geo)C12H30P2Cl4Nb
  4771 Niobium pentachloride (Geo)Cl5Nb
  4772 Niobium(V) pentachlorideCl5Nb
  4773 Nb(V)Cl5N (CFNTNB) (Geo)HCNCl5Nb
  4774 Nb(V)Cl5N (CFNTNB)HCNCl5Nb
  4775 Nb(V)Cl6(-) (SIWLAL) (Geo)Cl6Nb
  4776 Niobium(V) hexachloride, anionCl6Nb
  4777 Nb(V)Cl5N (NUYDAM) (Geo)C2NCl8Nb


ΔHf: -104.4 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.
  
 UHF PM7
Nb(IV)Cl4N2 (CYANBA)
 H=-104.4 HR=PW91D
 Nb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.37609533 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.38751419 +1  144.1111722 +1    0.0000000 +0     1     2     0
 Cl     2.34312824 +1  118.7271773 +1 -128.6228692 +1     1     2     3
  N     2.09095795 +1   75.0875162 +1   78.4486876 +1     1     2     4
  C     1.16648624 +1  131.2248857 +1  159.7665508 +1     5     2     1
  C     1.43103605 +1  179.5256203 +1  110.5303809 +1     6     5     3
  H     1.10876356 +1  112.4144180 +1  127.5719445 +1     7     6     2
  H     1.11002342 +1  111.9585071 +1 -120.9557841 +1     7     6     8
  H     1.11311922 +1  111.3013037 +1 -119.1906249 +1     7     6     9
 Cl     2.33789785 +1   87.0325567 +1 -170.1491881 +1     1     2     5
  N     2.08201697 +1   82.5912085 +1  -89.5498774 +1     1     2    11
  C     1.16666823 +1  127.7367892 +1 -162.6960864 +1    12     2     1
  C     1.43086961 +1  179.6088178 +1 -110.3220087 +1    13    12     3
  H     1.10974882 +1  111.9856180 +1 -130.4518247 +1    14    13     2
  H     1.11017504 +1  112.0078017 +1  120.2401262 +1    14    13    15
  H     1.11172799 +1  111.7519569 +1  119.8234921 +1    14    13    16