PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Pb(plus)F3.H2S
8107 Pb(+)F3.H2S
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ΔHf: 104.3 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
Pb(+)F3.H2S
H=104.3 HR=PW91D
F 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Pb 1.86720449 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.32899005 +1 117.0084019 +1 0.0000000 +0 2 1 0
F 1.87553139 +1 107.2414785 +1 123.0617661 +1 2 1 3
F 1.87613500 +1 107.5877610 +1 114.6549155 +1 2 1 4
H 1.34997895 +1 99.6561983 +1 -125.6466768 +1 3 2 1
H 1.34976509 +1 99.7433497 +1 -100.4381081 +1 3 2 6