PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bi(iii)cl6(3-) (acayaf)
8221 Bi(III)Cl6(3-) (ACAYAF)
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ΔHf: -127.4 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.
CHARGE=-3 PM7
Bi(III)Cl6(3-) (ACAYAF)
H=-127.4 HR=PW91D
Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.57709537 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 2.57696967 +1 179.5039532 +1 0.0000000 +0 1 2 0
Cl 2.57787999 +1 90.1753430 +1 124.9559663 +1 1 2 3
Cl 2.57556009 +1 89.7498651 +1 -89.9848037 +1 1 2 4
Cl 2.57854816 +1 90.2492502 +1 179.8989161 +1 1 2 5
Cl 2.57628585 +1 89.8288914 +1 90.0252435 +1 1 2 6