PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
li(plus)(h2o)2
1035 Li(+)(H2O)2
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ΔHf: -5.5 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
Li(+)(H2O)2
H=-5.5 HR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.12964008 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.12964841 +1 178.4015885 +1 0.0000000 +0 1 2 0
H 0.96941516 +1 127.9681764 +1 -148.5678093 +1 2 1 3
H 0.96948755 +1 127.9361274 +1 179.8609528 +1 2 1 4
H 0.96942907 +1 127.9690711 +1 -119.3245515 +1 3 1 5
H 0.96942475 +1 127.9461211 +1 -179.6794149 +1 3 1 6