PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ga(iii)c2f2(-) (cupquz)
3813 Ga(III)C2F2(-) (CUPQUZ)
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ΔHf: -210.7 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=-1 PM7
Ga(III)C2F2(-) (CUPQUZ)
H=-210.7 HR=PW91D
Ga 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
F 1.80485347 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 1.80464978 +1 102.8448822 +1 0.0000000 +0 1 2 0
C 1.99465092 +1 106.9956646 +1 -112.6124665 +1 1 2 3
H 1.08360206 +1 108.1295481 +1 9.0664197 +1 4 1 2
H 1.08027791 +1 109.5690133 +1 -120.2962499 +1 4 1 5
H 1.08296572 +1 108.3686849 +1 -120.6995778 +1 4 1 6
C 1.99523081 +1 106.9139701 +1 -134.7956343 +1 1 2 4
H 1.08332475 +1 108.1948905 +1 -0.8650387 +1 8 1 2
H 1.08313526 +1 108.2551405 +1 -119.0060114 +1 8 1 9
H 1.08021699 +1 109.6276951 +1 -120.5337165 +1 8 1 10