PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
li(plus)(h2o)5.fr
1530 Li(+)(H2O)5.F (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
Li(+)(H2O)5.F
<Li-O> <><> <><><> <Li-F> GR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.28282800 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.31166415 +1 90.5730233 +1 0.0000000 +0 1 2 0
O 1.99584950 +1 92.4969248 +1 -135.0522077 +1 1 2 3
F 2.21184000 +1 112.9119869 +1 -67.4498746 +1 1 2 4
O 3.40065832 +1 46.8943029 +1 70.3525305 +1 1 2 5
O 3.67086047 +1 46.4709388 +1 115.4374382 +1 1 2 6
H 1.09069810 +1 97.1450185 +1 130.7813796 +1 2 1 3
H 0.94302330 +1 136.2379316 +1 120.9946803 +1 2 1 8
H 0.94915947 +1 149.1343874 +1 138.2405199 +1 3 1 2
H 0.98853957 +1 102.7501707 +1 -155.5794202 +1 3 1 10
H 0.92263864 +1 138.2710587 +1 134.6415553 +1 4 1 2
H 1.76151020 +1 79.5669699 +1 112.5509639 +1 4 1 12
H 1.16468466 +1 40.8629765 +1 -178.0992061 +1 6 1 2
H 0.94226605 +1 114.1848883 +1 84.4589700 +1 6 1 14
H 0.95482434 +1 108.1640367 +1 -95.7645514 +1 7 1 2
H 0.99060924 +1 46.2686996 +1 93.3499728 +1 7 1 16