PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
lif.h2o
1513 LiF.H2O
(Previous)
(Back)
(Next)
ΔHf: -147.8 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.
PM7
LiF.H2O
H=-147.8 HR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.43947732 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 1.42797454 +1 167.5379444 +1 0.0000000 +0 1 2 0
H 0.96035044 +1 126.4205851 +1 -75.9432581 +1 2 1 3
H 0.96022515 +1 127.3403621 +1 166.6652635 +1 2 1 4