Accuracy

Nb(Cp)2CS (CPNBCS)   4744 Nb(Cp)2CS (CPNBCS)

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    #  Species Formula
  4734 Niobium(III) trifluorideF3Nb
  4735 Niobium(V) oxide trifluoride (Geo)OF3Nb
  4736 Niobium(V) oxide trifluorideOF3Nb
  4737 Nb(V)F6(-) (JIYBUO) (Geo)F6Nb
  4738 Nb(V)F6(-) (JIYBUO)F6Nb
  4739 Niobium(V) hexafluoride, anion (Geo)F6Nb
  4740 Niobium(V) hexafluoride, anionF6Nb
  4741 Niobium(II) sulfide (Geo)SNb
  4742 Niobium(II) sulfideSNb
  4743 Nb(Cp)2CS (CPNBCS) (Geo)C11H11OSNb
  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


ΔHf: 11.7 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.
  
 PULAY PM7
Nb(Cp)2CS (CPNBCS)
 H=11.7 HR=PW91D
 Nb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.48767747 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.47040924 +1   91.8025040 +1    0.0000000 +0     1     2     0
  C     1.41997162 +1   78.2664666 +1   52.1775242 +1     3     1     2
  C     1.95813174 +1   86.3123869 +1  127.1139793 +1     1     2     3
  C     2.32530468 +1   72.6085241 +1   59.7770577 +1     4     3     1
  C     1.44610023 +1   71.7344288 +1    0.6007583 +1     6     4     3
  C     2.33042105 +1  122.6762234 +1   74.5963830 +1     1     2     5
  C     1.45108300 +1   78.2824355 +1   -5.5360775 +1     8     1     2
  C     1.42121596 +1  108.0847713 +1   67.6530194 +1     9     8     1
  C     1.42025300 +1  108.9704339 +1   -2.4843949 +1    10     9     8
  C     1.44832101 +1  108.0826279 +1    2.2460973 +1    11    10     9
  O     1.16477333 +1  174.2612617 +1 -164.6302203 +1     5     1     2
  H     1.07855730 +1  127.8186567 +1 -126.8761886 +1     3     1     4
  H     1.08310112 +1  125.6893420 +1  173.3492168 +1     4     3     6
  H     2.22795441 +1  131.7983056 +1 -169.3902578 +1     4     3    15
  H     1.08315533 +1  157.2098077 +1  142.6927493 +1     6     4     7
  H     1.08448586 +1  125.6164441 +1  164.6982840 +1     7     6     4
  H     1.08310250 +1  128.7081936 +1 -125.9794875 +1     8     1     9
  H     1.08003494 +1  125.2462659 +1  167.6633458 +1     9     8    10
  H     1.08310114 +1  125.1745580 +1  175.0598764 +1    10     9    11
  H     1.07871445 +1  126.0825967 +1  170.7364098 +1    11    10    12
  H     1.08450929 +1  125.0655891 +1  164.2428821 +1    12    11    10
  C     1.08003794 +1   31.3487240 +1  -13.0711184 +1    16     4     3
  H     1.34905793 +1  109.9760731 +1   52.2506084 +1     2     1     3