Accuracy

chromium(vi) dibromide dioxide   4309 Chromium(VI) dibromide dioxide

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    #  Species Formula
  4299 Dibromine disulfideS2Br2
  4300 Potassium bromide, dimer (Geo)K2Br2
  4301 Potassium bromide, dimerK2Br2
  4302 Calcium dibromide (Geo)CaBr2
  4303 Calcium dibromideCaBr2
  4304 Ca(II)N2O2Br2 (TAPKEA) (Geo)C12H18N2O2CaBr2
  4305 Ca(II)N2O2Br2 (TAPKEA)C12H18N2O2CaBr2
  4306 Titanium dibromideTiBr2
  4307 Titanium(IV) oxide dibromide (Geo)OTiBr2
  4308 Titanium(IV) oxide dibromideOTiBr2
  4309 Chromium(VI) dibromide dioxide O2CrBr2
  4310 Chromium(VI) dibromide dioxide (Geo)O2CrBr2
  4311 Manganese dibromide (Geo)MnBr2
  4312 Manganese(IV) oxide dibromideOMnBr2
  4313 Manganese(IV) oxide dibromide (Geo)OMnBr2
  4314 Mn(II)(H2O)4Br2(trans)H8O4MnBr2
  4315 Mn(II)(H2O)4Br2(trans) (Geo)H8O4MnBr2
  4316 FeBr2 (Geo)FeBr2
  4317 Iron(VI) dibromide dioxideO2FeBr2
  4318 Fe(II)Br2.4(H2O) (Geo)H8O4FeBr2
  4319 Fe(II)Br2.4(H2O)H8O4FeBr2


Dipole: 1.4 Debye,     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.
I.P.: 7.8 eV,     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 SHIFT=80 PM7
Chromium(VI) dibromide dioxide
 I=7.85 IR=PW91D D=1.39 DR=PW91D
 Cr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.26668558 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.57982791 +1  104.6490667 +1    0.0000000 +0     1     2     0
  O     1.57967183 +1  104.7457967 +1  139.9750126 +1     1     2     3
 Br     2.26627286 +1  104.3556047 +1  110.1153115 +1     1     2     4