PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
lif.h2or
1514 LiF.H2O (Geo)
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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
<Li-O> <Li-F> GR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.99026600 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 1.65869700 +1 164.6982960 +1 0.0000000 +0 1 2 0
H 0.96466026 +1 126.3449884 +1 -76.2865506 +1 2 1 3
H 0.96450349 +1 126.7843168 +1 162.2005631 +1 2 1 4