Accuracy

Nb(IV)Cl4N2 (CYANBA)   4765 Nb(IV)Cl4N2 (CYANBA)

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    #  Species Formula
  4755 Nb(Cp)Cl2N (JIYMAF10) (Geo)C6H8NCl2Nb
  4756 Nb(Cp)Cl2N (JIYMAF10)C6H8NCl2Nb
  4757 Niobium trichloride (Geo)Cl3Nb
  4758 Niobium(III) trichlorideCl3Nb
  4759 Niobium(V) oxide trichloride (Geo)OCl3Nb
  4760 Niobium(V) oxide trichlorideOCl3Nb
  4761 Nb(V)Cl3N2O (ACYNNB10) (Geo)C4H6N2OCl3Nb
  4762 Nb(V)Cl3N2O (ACYNNB10)C4H6N2OCl3Nb
  4763 niobium(V) tetrachloride, cationCl4Nb
  4764 Nb(IV)Cl4N2 (CYANBA) (Geo)C4H6N2Cl4Nb
  4765 Nb(IV)Cl4N2 (CYANBA) C4H6N2Cl4Nb
  4766 Nb(V)Cl4O2 (WIGKIG) (Geo)C12H17O2Cl4Nb
  4767 Nb(V)Cl4O2 (WIGKIG)C12H17O2Cl4Nb
  4768 Nb(IV)Cl4P2 (CUHVIK) (Geo)C12H30P2Cl4Nb
  4769 Niobium pentachloride (Geo)Cl5Nb
  4770 Niobium(V) pentachlorideCl5Nb
  4771 Nb(V)Cl5N (CFNTNB) (Geo)HCNCl5Nb
  4772 Nb(V)Cl5N (CFNTNB)HCNCl5Nb
  4773 Nb(V)Cl6(-) (SIWLAL) (Geo)Cl6Nb
  4774 Niobium(V) hexachloride, anionCl6Nb
  4775 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