PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
pb(plus)f3.h2sr
8108 Pb(+)F3.H2S (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.
CHARGE=1 PM7
Pb(+)F3.H2S
<Pb-F> <Pb-S> GR=PW91D
F 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Pb 2.04547100 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.68410500 +1 106.9831183 +1 0.0000000 +0 2 1 0
F 1.87060069 +1 112.6792690 +1 115.5274620 +1 2 1 3
F 1.87083512 +1 112.3778655 +1 128.7640571 +1 2 1 4
H 1.34328154 +1 98.1630427 +1 -129.6744199 +1 3 2 1
H 1.34344203 +1 98.0079897 +1 -99.4403740 +1 3 2 6