Accuracy

Ni 2O and 2Br r   4323 Ni 2O and 2Br (Geo)

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    #  Species Formula
  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
  4320 Nickel dibromide (Geo)NiBr2
  4321 Nickel(IV) oxide dibromideONiBr2
  4322 Nickel(IV) oxide dibromide (Geo)ONiBr2
  4323 Ni 2O and 2Br (Geo) C3H8O2NiBr2
  4324 cis (Me2S)2NiBr2 (Geo)C4H12S2NiBr2
  4325 cis (Me2S)2NiBr2C4H12S2NiBr2
  4326 trans (Me2S)2NiBr2 (Geo)C4H12S2NiBr2
  4327 trans (Me2S)2NiBr2C4H12S2NiBr2
  4328 Ni 2S and 2Br (Geo)C7H16S2NiBr2
  4329 Cu(II)N2Br2 (BTMECU) (Geo)C6H16N2CuBr2
  4330 Cu(II)N2Br2 (BTMECU)C6H16N2CuBr2
  4331 Cu(II)N2Br2 (BAEPYC) (Geo)C7H10N2CuBr2
  4332 Cu(II)N2Br2 (BAEPYC)C7H10N2CuBr2
  4333 Cu(II)N3Br2 (BAZNCU) (Geo)C6H15N3CuBr2


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.
  
 TRIPLET UHF PM7
Ni 2O and 2Br
 <Ni-O> <><O-Ni-O> <Ni-Br><Br-Ni-O> <Br-Ni-O-O> <> <Br-Ni-O> GR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.06746000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.87671880 +1   65.7552640 +1    0.0000000 +0     1     2     0
 Br     2.26202800 +1  164.2963290 +1  -16.1517030 +1     1     2     3
 Br     2.27045127 +1   98.8639460 +1 -174.1724024 +1     1     2     4
  H     2.14268427 +1   85.2437387 +1  -81.8669403 +1     3     1     2
  H     1.80329522 +1   62.8226779 +1 -175.2453247 +1     6     3     1
  H     1.82366476 +1   60.6242337 +1   68.6078069 +1     6     3     7
  H     2.02352198 +1   98.4604381 +1  132.4265356 +1     3     1     6
  H     1.86164630 +1   65.6943233 +1 -119.9784276 +1     9     3     1
  H     2.10928292 +1  100.3812829 +1 -118.0820092 +1     2     1     3
  H     1.81501824 +1   62.8364676 +1 -174.7518265 +1    11     2     1
  H     1.80499507 +1   60.9508423 +1   68.8413473 +1    11     2    12
  C     1.10744330 +1   34.0365096 +1  -39.6803172 +1     8     6     3
  C     1.10380986 +1   34.6971495 +1  -40.8815441 +1    13    11     2
  C     1.10736485 +1   32.9662643 +1   36.7465092 +1    10     9     3