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

as(iii)brs2(plus) (edtcas)   4261 As(III)BrS2(+) (EDTCAS)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  4251 TrimethylbromogermaneC3H9GeBr
  4252 GeO3Br (BUWCUR) (Geo)C6H12NO3GeBr
  4253 GeO3Br (BUWCUR)C6H12NO3GeBr
  4254 GeO4Br(-) (CUTLAE) (Geo)C12H8O4GeBr
  4255 GeO4Br(-) (CUTLAE)C12H8O4GeBr
  4256 GeC2S2Br (KADKOP) (Geo)C5H12NS2GeBr
  4257 GeC2S2Br (KADKOP)C5H12NS2GeBr
  4258 As(III)C2Br (BROPAR) (Geo)C12H10AsBr
  4259 As(III)C2Br (BROPAR)C12H10AsBr
  4260 As(III)BrS2(+) (EDTCAS) (Geo)C5H10NS2AsBr
  4261 As(III)BrS2(+) (EDTCAS) C5H10NS2AsBr
  4262 Et3SeBrC6H15SeBr
  4263 Bromine, cation (Br2(+))Br2
  4264 Bromine (Geo)Br2
  4265 BromineBr2
  4266 Lithium bromide, dimer (Geo)Li2Br2
  4267 Lithium bromide, dimerLi2Br2
  4268 Beryllium dibromide (Geo)BeBr2
  4269 Beryllium dibromideBeBr2
  4270 Dibromoborane (1)HBBr2
  4271 Dibromomethane (Geo)CH2Br2


ΔHf: 146.0 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=1 PM7
As(III)BrS2(+) (EDTCAS)
 H=146.0 HR=PW91D
 As     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.22140385 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.35228970 +1  105.8020246 +1    0.0000000 +0     1     2     0
  S     2.35161861 +1  105.9912805 +1  -79.9653106 +1     1     2     3
  N     2.76449571 +1  109.5550391 +1 -110.9786355 +1     3     1     2
  C     1.29945532 +1   31.6881389 +1    8.0577113 +1     5     3     1
  C     1.48689080 +1  154.3858411 +1   -0.9728501 +1     5     3     6
  C     1.52289819 +1  110.4670810 +1   89.9428156 +1     7     5     3
  C     1.48686286 +1   91.0832816 +1 -179.5370552 +1     5     3     7
  C     1.52279013 +1  110.4845253 +1   89.5361125 +1     9     5     3
  H     1.11708250 +1  111.0225405 +1 -123.7703123 +1     7     5     8
  H     1.12033806 +1  108.4200412 +1 -114.8190819 +1     7     5    11
  H     1.10478044 +1  110.4987238 +1  178.8412504 +1     8     7     5
  H     1.09879410 +1  112.8274586 +1 -119.1033567 +1     8     7    13
  H     1.09851361 +1  113.1438360 +1 -122.0390442 +1     8     7    14
  H     1.12020837 +1  108.3992484 +1  121.4515622 +1     9     5    10
  H     1.11696905 +1  110.9839834 +1  114.8452579 +1     9     5    16
  H     1.09879478 +1  112.8384014 +1   59.3635550 +1    10     9     5
  H     1.09865852 +1  113.1484914 +1 -122.0659804 +1    10     9    18
  H     1.10478497 +1  110.5004447 +1 -118.8738385 +1    10     9    19