Accuracy

nb6br12, dication   4792 Nb6Br12, dication

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  4782 NbS3Br3 (CANBEY) (Geo)C8H16S3Br3Nb
  4783 NbS3Br3 (CANBEY)C8H16S3Br3Nb
  4784 niobium(V) tetrabromide, cation (Geo)Br4Nb
  4785 niobium(V) tetrabromide, cationBr4Nb
  4786 Niobium pentabromide (Geo)Br5Nb
  4787 Niobium(V) pentabromideBr5Nb
  4788 Nb(V)Br6 (Geo)Br6Nb
  4789 Niobium(V) hexabromide, anionBr6Nb
  4790 Nb(IV)Br6 2T2gBr6Nb
  4791 Nb6Cl12, dicationCl12Nb6
  4792 Nb6Br12, dication Br12Nb6
  4793 Molybdenum, dicationMo
  4794 Molybdenum, cationMo
  4795 Molybdenum, atomMo
  4796 Bicyclopentadienyl molybdenum dihydrideC10H12Mo
  4797 Bicyclopentadienyl molybdenum dihydride (Geo)C10H12Mo
  4798 Dibenzene molybdenumC12H12Mo
  4799 Bicyclopentadienyl ethylene molybdenumC12H14Mo
  4800 Bicyclopentadienyl dimethyl molybdenumC12H16Mo
  4801 Bicyclopentadienyl diethyl molybdenumC14H20Mo
  4802 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