PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
as(v)o4(-) (dayqav)
3997 As(V)O4(-) (DAYQAV)
(Previous)
(Back)
(Next)
ΔHf: -194.7 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
As(V)O4(-) (DAYQAV)
H=-194.7 HR=PW91D
As 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.84013286 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.58260129 +1 108.7359472 +1 0.0000000 +0 1 2 0
O 1.82998733 +1 94.0357406 +1 112.1800823 +1 1 2 3
H 0.95946295 +1 111.6459171 +1 -43.4854317 +1 4 1 2
O 1.58600438 +1 107.9458391 +1 112.1412915 +1 1 2 4
H 0.95527565 +1 112.4027925 +1 152.1769966 +1 2 1 3