PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Bi(III)I6(3-) (KOQCAU)
8240 Bi(III)I6(3-) (KOQCAU)
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ΔHf: -44.1 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)I6(3-) (KOQCAU)
H=-44.1 HR=PW91D
Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 3.13198009 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 3.12942673 +1 89.8311631 +1 0.0000000 +0 1 2 0
I 3.13203118 +1 90.1529862 +1 89.9984531 +1 1 2 3
I 3.12997870 +1 89.9755435 +1 179.7551604 +1 1 4 2
I 3.13253819 +1 90.1446510 +1 -179.9931900 +1 1 2 3
I 3.12990403 +1 89.9709331 +1 90.0208235 +1 1 2 6