PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
li(plus)(h2o)2r
1036 Li(+)(H2O)2 (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
Li(+)(H2O)2
<Li-O> GR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.93923900 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.12746414 +1 178.3636526 +1 0.0000000 +0 1 2 0
H 0.97288547 +1 128.0968003 +1 -148.5803619 +1 2 1 3
H 0.97296033 +1 128.0567534 +1 179.8384272 +1 2 1 4
H 0.96938067 +1 128.0331033 +1 -119.2178343 +1 3 1 5
H 0.96937331 +1 128.0075997 +1 -179.6309368 +1 3 1 6