Accuracy

bi(iii)cl5(2-) (kamwok)   8250 Bi(III)Cl5(2-) (KAMWOK)

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    #  Species Formula
  8240 Bismuth, dimerBi2
  8241 Bi2F4F4Bi2
  8242 Bi2F4 (Geo)F4Bi2
  8243 Bi2F6F6Bi2
  8244 Bi2F6 (Geo)F6Bi2
  8245 Bi2Cl4Cl4Bi2
  8246 Bi2Cl4 (Geo)Cl4Bi2
  8247 Bi2Cl6Cl6Bi2
  8248 Bi2Cl6 (Geo)Cl6Bi2
  8249 Bi(III)Cl5(2-) (KAMWOK) (Geo)Cl8Bi2
  8250 Bi(III)Cl5(2-) (KAMWOK) Cl8Bi2
  8251 Bi2Br4Br4Bi2
  8252 Bi2Br4 (Geo)Br4Bi2
  8253 Bi2Br6Br6Bi2
  8254 Bi2Br6 (Geo)Br6Bi2
  8255 Bi2I4I4Bi2
  8256 Bi2I4 (Geo)I4Bi2
  8257 Bi2I6I6Bi2
  8258 Bi2I6 (Geo)I6Bi2
     1 Hydrogen, cationH
     2 Hydrogen, atomH


ΔHf: -284.2 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.
  
 CHARGE=-2 PM7
Bi(III)Cl5(2-) (KAMWOK)
 H=-284.2 HR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Bi     3.93600114 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.54410869 +1   40.0058085 +1    0.0000000 +0     1     2     0
 Cl     2.45708646 +1  129.4269015 +1    0.2429175 +1     1     2     3
 Cl     2.44921769 +1  112.7359777 +1 -118.0360202 +1     1     2     4
 Cl     2.54423782 +1   40.0197482 +1  179.4897901 +1     2     1     3
 Cl     2.44895254 +1  112.7220323 +1 -117.5195337 +1     2     1     6
 Cl     2.45712157 +1  129.4237464 +1  118.1816786 +1     2     1     7
 Cl     2.44919291 +1  112.5680641 +1  118.1504120 +1     2     1     8
 Cl     2.44927626 +1  112.3916170 +1 -124.0903026 +1     1     2     5