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

nb6br12, dication   4794 Nb6Br12, dication

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    #  Species Formula
  4784 NbS3Br3 (CANBEY) (Geo)C8H16S3Br3Nb
  4785 NbS3Br3 (CANBEY)C8H16S3Br3Nb
  4786 niobium(V) tetrabromide, cation (Geo)Br4Nb
  4787 niobium(V) tetrabromide, cationBr4Nb
  4788 Niobium pentabromide (Geo)Br5Nb
  4789 Niobium(V) pentabromideBr5Nb
  4790 Nb(V)Br6 (Geo)Br6Nb
  4791 Niobium(V) hexabromide, anionBr6Nb
  4792 Nb(IV)Br6 2T2gBr6Nb
  4793 Nb6Cl12, dicationCl12Nb6
  4794 Nb6Br12, dication Br12Nb6
  4795 Molybdenum, dicationMo
  4796 Molybdenum, cationMo
  4797 Molybdenum, atomMo
  4798 Bicyclopentadienyl molybdenum dihydrideC10H12Mo
  4799 Bicyclopentadienyl molybdenum dihydride (Geo)C10H12Mo
  4800 Dibenzene molybdenumC12H12Mo
  4801 Bicyclopentadienyl ethylene molybdenumC12H14Mo
  4802 Bicyclopentadienyl dimethyl molybdenumC12H16Mo
  4803 Bicyclopentadienyl diethyl molybdenumC14H20Mo
  4804 Molybdenum(III) tetracyanide 2EC4N4Mo


ΔHf: 87.5 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.
  
 CHARGE=2 PULAY PM7
Nb6Br12, dication
 H=87.5 HR=PW91D
 Nb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Nb     3.02421902 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Nb     3.02182697 +1   89.9991195 +1    0.0000000 +0     2     1     0
 Nb     3.02288686 +1   90.0331995 +1    0.0234056 +1     3     2     1
 Nb     3.02315938 +1   59.9793194 +1  -54.7315661 +1     2     1     3
 Nb     3.02289455 +1   60.0013845 +1  109.4894716 +1     2     1     5
 Br     2.66848453 +1   97.3673653 +1 -152.2273165 +1     2     1     6
 Br     2.66813610 +1   97.4436267 +1  -97.4252921 +1     4     3     2
 Br     2.66776122 +1   97.4153175 +1 -165.1219701 +1     4     3     8
 Br     2.66843209 +1   97.3774053 +1 -165.0205730 +1     2     1     7
 Br     2.66846070 +1   97.3966934 +1  -97.4910833 +1     3     2     4
 Br     2.66900016 +1   97.4239300 +1 -165.0854156 +1     3     2    11
 Br     2.66901930 +1   97.3375780 +1  -97.4982917 +1     1     2     3
 Br     2.66702728 +1   97.4506973 +1 -165.0513062 +1     1     2    13
 Br     2.66952244 +1   55.4854905 +1   82.4946022 +1     3     2    12
 Br     2.66776006 +1   55.5288794 +1   82.6077400 +1     4     3     9
 Br     2.66768454 +1  145.4833307 +1  -97.6728153 +1     1     2    14
 Br     2.66928069 +1   55.4672759 +1   82.5444780 +1     2     1    10