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

Nb(IV)(Cp)2S2 (HUNSEO)   4748 Nb(IV)(Cp)2S2 (HUNSEO)

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    #  Species Formula
  4738 Niobium(V) oxide trifluorideOF3Nb
  4739 Nb(V)F6(-) (JIYBUO) (Geo)F6Nb
  4740 Nb(V)F6(-) (JIYBUO)F6Nb
  4741 Niobium(V) hexafluoride, anion (Geo)F6Nb
  4742 Niobium(V) hexafluoride, anionF6Nb
  4743 Niobium(II) sulfide (Geo)SNb
  4744 Niobium(II) sulfideSNb
  4745 Nb(Cp)2CS (CPNBCS) (Geo)C11H11OSNb
  4746 Nb(Cp)2CS (CPNBCS)C11H11OSNb
  4747 Nb(IV)(Cp)2S2 (HUNSEO) (Geo)C13H16S2Nb
  4748 Nb(IV)(Cp)2S2 (HUNSEO) C13H16S2Nb
  4749 Nb(V)S4(3-) (JUMNAG) (Geo)S4Nb
  4750 Nb(V)S4(3-) (JUMNAG)S4Nb
  4751 Dimethyl niobium chlorideC2H6ClNb
  4752 Dimethyl niobium chloride (Geo)C2H6ClNb
  4753 Niobium(III) oxide chloride (Geo)OClNb
  4754 Niobium(III) oxide chlorideOClNb
  4755 Nb(Cp)2S2Cl (BAPKUY) (Geo)C10H10S2ClNb
  4756 Nb(Cp)2S2Cl (BAPKUY)C10H10S2ClNb
  4757 Nb(Cp)Cl2N (JIYMAF10) (Geo)C6H8NCl2Nb
  4758 Nb(Cp)Cl2N (JIYMAF10)C6H8NCl2Nb


ΔHf: 18.6 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)(Cp)2S2 (HUNSEO)
 H=18.6 HR=PW91D
 Nb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.42350962 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.40885322 +1   94.1384030 +1    0.0000000 +0     1     2     0
  C     2.42485145 +1   89.0621439 +1  -84.2773409 +1     1     2     3
  C     2.84343248 +1   93.5509430 +1  -11.0949709 +1     3     1     2
  C     1.51964682 +1   36.6795406 +1 -128.3618930 +1     5     3     1
  C     1.43980128 +1   72.4712418 +1  177.4147001 +1     4     1     2
  C     1.42970095 +1  107.7651123 +1   65.7461274 +1     7     4     1
  C     1.44018290 +1  108.0245685 +1    1.1003506 +1     8     7     4
  C     1.42380495 +1  108.0669221 +1    0.0352032 +1     9     8     7
  C     2.42420713 +1  129.8920774 +1 -156.3824158 +1     1     2     4
  C     1.43923129 +1   74.3762175 +1   28.5647466 +1    11     1     2
  C     1.42706959 +1  108.0062173 +1  -65.2547870 +1    12    11     1
  C     1.43317177 +1  108.1979349 +1    0.8375302 +1    13    12    11
  C     1.43326844 +1   72.3930671 +1 -115.2185213 +1    11     1    12
  H     2.17672689 +1  129.9691424 +1  123.1466074 +1     5     3     6
  H     1.77927565 +1   66.2239655 +1  -56.6394252 +1    16     5     3
  H     1.11260306 +1   84.1451127 +1   99.0235110 +1     5     3    16
  H     1.11629816 +1  141.4421613 +1  104.9378430 +1     5     3    18
  H     1.10974247 +1  110.7340352 +1 -116.0547241 +1     6     5     3
  H     1.10225538 +1  111.9522974 +1 -119.3931140 +1     6     5    20
  H     1.08044325 +1  128.9703004 +1 -121.4542050 +1     4     1     7
  H     1.08443875 +1  125.4913394 +1  170.6108486 +1     7     4     8
  H     1.08105858 +1  125.7230736 +1  170.0116614 +1     8     7     9
  H     1.07995320 +1  125.5168273 +1  172.0727200 +1     9     8    10
  H     1.08352336 +1  125.6877293 +1  170.9388832 +1    10     9     8
  H     1.08136149 +1  127.1601352 +1 -121.7919370 +1    11     1    15
  H     1.08022352 +1  125.6220047 +1 -171.7514699 +1    12    11    13
  H     1.08459589 +1  125.6979175 +1 -170.8754404 +1    13    12    14
  H     1.08374955 +1  125.4850278 +1 -170.4167112 +1    14    13    12
  H     1.08463572 +1  125.8553686 +1 -124.7706640 +1    15    11     1
  C     1.10242275 +1   36.5969585 +1   37.0990157 +1    17    16     5