Accuracy
sr(ii)(h2o)5.clr
4528 Sr(II)(H2O)5.Cl (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
Sr(II)(H2O)5.Cl
<Sr-Cl> <Sr-O> GR=PW91D
Sr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.74452200 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.63834200 +1 68.5577313 +1 0.0000000 +0 1 2 0
O 2.15973033 +1 70.4594095 +1 100.4802102 +1 1 2 3
O 2.17060883 +1 72.1506165 +1 105.3853977 +1 1 2 4
O 2.16690214 +1 72.3338279 +1 85.0283926 +1 1 2 5
O 2.19725258 +1 109.1989120 +1 -175.8659177 +1 1 6 2
H 0.96752634 +1 128.0848019 +1 -81.3646398 +1 7 1 4
H 0.96806244 +1 126.6732236 +1 -176.6031695 +1 7 1 8
H 0.99573759 +1 111.7398488 +1 -6.4001925 +1 4 1 2
H 0.95923259 +1 135.7349670 +1 144.9356389 +1 4 1 10
H 0.97500402 +1 117.5675574 +1 104.5069767 +1 6 1 2
H 0.98980126 +1 111.2709682 +1 -118.3058408 +1 6 1 12
H 0.95816993 +1 142.0282529 +1 132.1802446 +1 3 1 2
H 0.98104459 +1 99.1812989 +1 -128.9028838 +1 3 1 14
H 0.96731565 +1 123.1186044 +1 104.3651577 +1 5 1 2
H 0.99118301 +1 111.7983671 +1 -124.2376101 +1 5 1 16