Accuracy

Nb(Cp)2S2Cl (BAPKUY)   4754 Nb(Cp)2S2Cl (BAPKUY)

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    #  Species Formula
  4744 Nb(Cp)2CS (CPNBCS)C11H11OSNb
  4745 Nb(IV)(Cp)2S2 (HUNSEO) (Geo)C13H16S2Nb
  4746 Nb(IV)(Cp)2S2 (HUNSEO)C13H16S2Nb
  4747 Nb(V)S4(3-) (JUMNAG) (Geo)S4Nb
  4748 Nb(V)S4(3-) (JUMNAG)S4Nb
  4749 Dimethyl niobium chlorideC2H6ClNb
  4750 Dimethyl niobium chloride (Geo)C2H6ClNb
  4751 Niobium(III) oxide chloride (Geo)OClNb
  4752 Niobium(III) oxide chlorideOClNb
  4753 Nb(Cp)2S2Cl (BAPKUY) (Geo)C10H10S2ClNb
  4754 Nb(Cp)2S2Cl (BAPKUY) C10H10S2ClNb
  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


ΔHf: -7.4 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.
  
 PM7
Nb(Cp)2S2Cl (BAPKUY)
 H=-7.4 HR=PW91D
 Nb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.45488311 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.50377048 +1   77.5494859 +1    0.0000000 +0     1     2     0
  S     2.07410885 +1   65.9708956 +1  179.8557208 +1     3     1     2
  C     2.50807027 +1   68.4110755 +1  109.5556139 +1     1     2     3
  C     2.32351429 +1   58.7369677 +1 -163.2930055 +1     5     1     2
  C     1.43714180 +1   72.0209340 +1  -78.1443828 +1     6     5     1
  C     1.42818420 +1   70.2374668 +1  -80.8780099 +1     5     1     6
  C     1.44651384 +1   35.6939384 +1  177.5772716 +1     6     5     7
  C     2.42789732 +1   84.7849569 +1  111.4494870 +1     1     2     5
  C     1.42925491 +1   76.2663971 +1   58.1690129 +1    10     1     2
  C     1.42437402 +1  108.5952631 +1   60.3860300 +1    11    10     1
  C     1.44668153 +1  108.0440857 +1    3.2590164 +1    12    11    10
  C     1.43669383 +1  107.6763588 +1   -2.1828192 +1    13    12    11
  H     1.08807173 +1  129.5427727 +1 -120.5052479 +1     5     1     8
  H     1.08869272 +1  157.3929494 +1   38.0781790 +1     6     5     9
  H     1.08423026 +1  125.6641200 +1 -166.2598548 +1     7     6     5
  H     1.08225331 +1  125.6851498 +1 -127.3068276 +1     8     5     1
  H     1.08685043 +1  125.1648654 +1  168.4226018 +1     9     6     5
  H     1.08235660 +1  127.9351326 +1 -124.8134972 +1    10     1    11
  H     1.08820260 +1  125.6054431 +1  174.6469065 +1    11    10    12
  H     1.08692953 +1  125.7725546 +1  168.3881139 +1    12    11    13
  H     1.08863695 +1  124.9546972 +1  166.0307011 +1    13    12    14
  H     1.08414857 +1  125.7005336 +1  167.6472484 +1    14    13    12