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

copper(iii) oxide bromide   4239 Copper(III) oxide bromide

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    #  Species Formula
  4229 Nickel(I) bromide (Geo)NiBr
  4230 Nickel(I) bromideNiBr
  4231 Methyl nickel(II) bromideCH3NiBr
  4232 Methyl nickel(II) bromide (Geo)CH3NiBr
  4233 Nickel SH Br (Geo)HSNiBr
  4234 Nickel PH2 NH2 SH Br (Geo)H5NPSNiBr
  4235 Ni(II)S3N2Br(+) (BRUCUB) (Geo)C8H20N2S3NiBr
  4236 Ni(II)S3N2Br(+) (BRUCUB)C8H20N2S3NiBr
  4237 Copper(I) bromideCuBr
  4238 Copper(I) bromide (Geo)CuBr
  4239 Copper(III) oxide bromide OCuBr
  4240 Copper(III) oxide bromide (Geo)OCuBr
  4241 Cu(II)S3N2Br(+) (BRUCUA) (Geo)C8H20N2S3CuBr
  4242 Cu(II)S3N2Br(+) (BRUCUA)C8H20N2S3CuBr
  4243 Zn(II)N4Br(+) (DAEAZN) (Geo)C12H30N4ZnBr
  4244 Zn(II)N4Br(+) (DAEAZN)C12H30N4ZnBr
  4245 Gallium bromide (Geo)GaBr
  4246 Gallium bromideGaBr
  4247 Germanium bromideGeBr
  4248 BromogermaneH3GeBr
  4249 Bromogermane (Geo)H3GeBr


ΔHf: 53.4 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.
Dipole: 1.8 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.: 6.6 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
Copper(III) oxide bromide
 I=6.62 IR=PW91D D=1.81 DR=PW91D H=53.4 HR=PW91D
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.31588326 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.35138718 +1  190.2579156 +1  180.0000000 +0     1     2     0