PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cs(plus)(h2o)4r
6284 Cs(+)(H2O)4 (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
Cs(+)(H2O)4
<Cs-O> GR=PW91D
Cs 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 3.06451900 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 3.29867239 +1 109.7009655 +1 0.0000000 +0 1 2 0
O 3.29527418 +1 105.8792791 +1 122.8860003 +1 1 2 3
O 3.29715921 +1 110.2102000 +1 118.1161546 +1 1 2 4
H 0.95874134 +1 127.1624059 +1 -159.7918287 +1 2 1 3
H 0.95887140 +1 127.3921772 +1 -176.8472382 +1 2 1 6
H 0.95847160 +1 127.8237117 +1 -133.3591547 +1 3 1 2
H 0.95847925 +1 126.7599292 +1 -176.7867787 +1 3 1 8
H 0.95844294 +1 127.1689620 +1 150.2214942 +1 4 1 2
H 0.95843957 +1 127.3976954 +1 177.2013991 +1 4 1 10
H 0.95845094 +1 126.7156377 +1 -66.3861214 +1 5 1 2
H 0.95843756 +1 127.8877007 +1 177.8309630 +1 5 1 12