Accuracy

NbS3Br3 (CANBEY)   4783 NbS3Br3 (CANBEY)

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

    

    #  Species Formula
  4773 Nb(V)Cl6(-) (SIWLAL) (Geo)Cl6Nb
  4774 Niobium(V) hexachloride, anionCl6Nb
  4775 Nb(V)Cl5N (NUYDAM) (Geo)C2NCl8Nb
  4776 Nb(V)Cl5N (NUYDAM)C2NCl8Nb
  4777 Dimethyl niobium bromideC2H6BrNb
  4778 Dimethyl niobium bromide (Geo)C2H6BrNb
  4779 Niobium(III) tribromideBr3Nb
  4780 Niobium(V) oxide tribromide (Geo)OBr3Nb
  4781 Niobium(V) oxide tribromideOBr3Nb
  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, dicationBr12Nb6
  4793 Molybdenum, dicationMo


ΔHf: -122.9 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
NbS3Br3 (CANBEY)
 H=-122.9 HR=PW91D
 Nb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.49584727 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.15956426 +1   99.7565542 +1    0.0000000 +0     1     2     0
 Br     2.49851986 +1  113.7482232 +1  106.3935949 +1     1     2     3
  S     3.63254993 +1  179.9945869 +1   72.8093721 +1     1     2     4
  S     3.16664560 +1   81.9508375 +1    0.7944147 +1     1     2     5
  C     1.84738444 +1  119.3024728 +1 -127.5105764 +1     5     1     2
  C     1.52572585 +1  106.4427766 +1 -115.5003957 +1     7     5     1
  C     1.84958526 +1  112.2594314 +1  -48.5924094 +1     6     1     2
  C     1.52507454 +1  106.4042898 +1  102.9670775 +1     9     6     1
 Br     2.50023408 +1  113.8419618 +1   73.4037354 +1     1     2     6
  C     1.84691863 +1  117.2875258 +1 -114.0043906 +1     5     1     7
  C     1.85022826 +1  110.3725486 +1  104.7623900 +1     6     1     9
  C     1.53918974 +1  109.1121428 +1  -30.1221875 +1     8     7     5
  C     1.52538108 +1  106.3955471 +1 -126.9935024 +1    13     6     1
  H     1.10193392 +1  109.4845059 +1  121.6419479 +1     7     5     8
  H     1.10251920 +1  108.9744526 +1  117.2656488 +1     7     5    16
  H     1.10871285 +1  110.3831239 +1  120.9257269 +1     8     7    14
  H     1.10530983 +1  111.0129229 +1  116.8941007 +1     8     7    18
  H     1.10178795 +1  109.8662063 +1 -121.8997466 +1     9     6    10
  H     1.10332243 +1  108.7769969 +1 -117.1997637 +1     9     6    20
  H     1.10815011 +1  110.7521319 +1  -90.3011235 +1    10     9     6
  H     1.10612865 +1  110.8375856 +1 -116.6533080 +1    10     9    22
  H     1.10322540 +1  109.2283890 +1   18.7157450 +1    12     5     1
  H     1.10161893 +1  109.3382576 +1 -117.1664718 +1    12     5    24
  H     1.10253081 +1  109.5998341 +1  121.1719213 +1    13     6    15
  H     1.10250804 +1  109.1614612 +1  117.1895080 +1    13     6    26
  H     1.10578883 +1  110.4678677 +1  163.2463407 +1    14     8     7
  H     1.10758940 +1  110.1189301 +1  116.6089319 +1    14     8    28
  H     1.10643537 +1  110.7485750 +1  152.4756320 +1    15    13     6
  H     1.10790327 +1  110.6877074 +1  116.9756665 +1    15    13    30