Accuracy

Cu(II)2N2Br4 (BPYRCU)   4412 Cu(II)2N2Br4 (BPYRCU)

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    #  Species Formula
  4402 Co(II)Br4(2-) (BPYRBC10) (Geo)CoBr4
  4403 Cobalt(II) tetrabromide (Geo)CoBr4
  4404 Nickel(II) tetrabromide D4h (Geo)NiBr4
  4405 Nickel(II) tetrabromide D4hNiBr4
  4406 Cu(II)Br4(2-) (AHUVUU) (Geo)CuBr4
  4407 Cu(II)Br4(2-) (AHUVUU)CuBr4
  4408 Copper(II) tetrabromide, dianion (Geo)CuBr4
  4409 Cu(I)2Br4(2-) (CEYWAE) (Geo)Cu2Br4
  4410 Cu(I)2Br4(2-) (CEYWAE)Cu2Br4
  4411 Cu(II)2N2Br4 (BPYRCU) (Geo)C10H10N2Cu2Br4
  4412 Cu(II)2N2Br4 (BPYRCU) C10H10N2Cu2Br4
  4413 Cu(II)2N4Br4 (BGLXCU) (Geo)C8H16N4O4Cu2Br4
  4414 Zn(II)Br4(2-) (BEYNUO) (Geo)ZnBr4
  4415 Zn(II)Br4(2-) (BEYNUO)ZnBr4
  4416 Ga(III)Br4(-) (AGOGAE) (Geo)GaBr4
  4417 Ga(III)Br4(-) (AGOGAE)GaBr4
  4418 Ga(III)2N2Br4 (BAWVEA) (Geo)C10H10N2Ga2Br4
  4419 Ga(III)2N2Br4 (BAWVEA)C10H10N2Ga2Br4
  4420 Germanium tetrabromide (Geo)GeBr4
  4421 Germanium tetrabromideGeBr4
  4422 GeN2Br4 (BOMQOJ) (Geo)C14H18N2GeBr4


ΔHf: -3.2 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.
  
 UHF TRIPLET PULAY PM7
Cu(II)2N2Br4 (BPYRCU)
 H=-3.2 HR=PW91D
 Cu     0.00000000 +0   0.00000000 +0   0.00000000 +0
 Cu     3.43775343 +1   0.00000000 +0   0.00000000 +0
 Br     1.78932064 +1   1.96630915 +1   0.00000000 +0
  N    -0.26217647 +1  -1.48723422 +1  -1.11861738 +1
 Br     1.69587097 +1  -1.51748581 +1   1.15720604 +1
  C     0.03279302 +1  -2.74285498 +1  -3.15507923 +1
  C    -0.55276602 +1  -3.86181131 +1  -2.57303246 +1
  C    -1.01463621 +1  -3.77415436 +1  -1.25995162 +1
  C    -0.85505077 +1  -2.57409707 +1  -0.56665002 +1
 Br     2.95219703 +1  -2.34347213 +1  -1.07289852 +1
 Br    -0.07714222 +1   1.75503598 +1  -1.92027789 +1
  N     3.84399889 +1   0.59452634 +1  -1.71843688 +1
  C     5.02523639 +1   1.22543678 +1  -1.91037142 +1
  C     5.38935788 +1   1.76600560 +1  -3.14498676 +1
  C     4.50093848 +1   1.66282954 +1  -4.21491319 +1
  C     3.28566047 +1   1.01362000 +1  -4.02244847 +1
  C     2.99583013 +1   0.48847165 +1  -2.76029563 +1
  H     0.62197303 +1  -0.68147569 +1  -2.84094433 +1
  H     0.40185951 +1  -2.77013112 +1  -4.17777090 +1
  H    -0.64868260 +1  -4.79248983 +1  -3.13204890 +1
  H    -1.48027115 +1  -4.63013619 +1  -0.77719830 +1
  H    -1.20680864 +1  -2.47585207 +1   0.46963754 +1
  H     5.69431578 +1   1.29540451 +1  -1.04274885 +1
  H     6.34899880 +1   2.26235964 +1  -3.26690489 +1
  H     4.75611139 +1   2.08764179 +1  -5.18595015 +1
  H     2.56377117 +1   0.92071621 +1  -4.83087371 +1
  H     2.04717107 +1  -0.03671170 +1  -2.57615106 +1
  C     0.15941096 +1  -1.57530362 +1  -2.39604882 +1