PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cs(plus)(h2o)3.fr
6297 Cs(+)(H2O)3.F (Geo)
(Previous)
(Back)
(Next)
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
Cs(+)(H2O)3.F
<Cs-O> <><> <Cs-F> GR=PW91D
Cs 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.86338700 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 3.54662571 +1 98.6062943 +1 0.0000000 +0 1 2 0
F 2.55606400 +1 49.7492657 +1 -47.5386867 +1 2 1 3
O 3.20143130 +1 111.2617857 +1 -72.8752098 +1 4 2 1
H 0.96861746 +1 93.2311460 +1 51.4534517 +1 2 1 4
H 0.96850449 +1 95.1869031 +1 -102.8741635 +1 2 1 6
H 0.95319379 +1 140.2734518 +1 118.6640562 +1 3 1 2
H 0.96813329 +1 66.9701701 +1 -60.7903969 +1 3 1 5
H 0.96729055 +1 21.9042256 +1 -122.3439873 +1 5 4 2
H 0.95270007 +1 126.5744455 +1 -0.0565879 +1 5 4 10