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

cro2br2r   4312 Chromium(VI) dibromide dioxide (Geo)

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    #  Species Formula
  4302 Potassium bromide, dimer (Geo)K2Br2
  4303 Potassium bromide, dimerK2Br2
  4304 Calcium dibromide (Geo)CaBr2
  4305 Calcium dibromideCaBr2
  4306 Ca(II)N2O2Br2 (TAPKEA) (Geo)C12H18N2O2CaBr2
  4307 Ca(II)N2O2Br2 (TAPKEA)C12H18N2O2CaBr2
  4308 Titanium dibromideTiBr2
  4309 Titanium(IV) oxide dibromide (Geo)OTiBr2
  4310 Titanium(IV) oxide dibromideOTiBr2
  4311 Chromium(VI) dibromide dioxideO2CrBr2
  4312 Chromium(VI) dibromide dioxide (Geo) O2CrBr2
  4313 Manganese dibromide (Geo)MnBr2
  4314 Manganese(IV) oxide dibromideOMnBr2
  4315 Manganese(IV) oxide dibromide (Geo)OMnBr2
  4316 Mn(II)(H2O)4Br2(trans)H8O4MnBr2
  4317 Mn(II)(H2O)4Br2(trans) (Geo)H8O4MnBr2
  4318 FeBr2 (Geo)FeBr2
  4319 Iron(VI) dibromide dioxideO2FeBr2
  4320 Fe(II)Br2.4(H2O) (Geo)H8O4FeBr2
  4321 Fe(II)Br2.4(H2O)H8O4FeBr2
  4322 Nickel dibromide (Geo)NiBr2


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
 <Cr-Br> <Cr=O> GR=PW91D
 Cr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.27757100 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.58344300 +1  104.4820675 +1    0.0000000 +0     1     2     0
  O     1.57952988 +1  104.7319586 +1  139.4663771 +1     1     2     3
 Br     2.26684738 +1  104.5755539 +1  110.2945249 +1     1     2     4