Accuracy
cd(ii)(h2o)6r
5358 Cd(II)(H2O)6 (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=2 PM7
Cd(II)(H2O)6
<Cd-O> GR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.34733700 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.27914105 +1 108.2251430 +1 0.0000000 +0 1 2 0
O 2.27538748 +1 85.4514822 +1 106.0510102 +1 1 2 3
O 2.23825567 +1 120.9924292 +1 64.9468716 +1 1 2 4
O 2.22971047 +1 76.2836625 +1 69.7130604 +1 1 2 5
O 2.23660699 +1 74.4177080 +1 -159.8381435 +1 1 6 2
H 0.97025430 +1 129.3327725 +1 0.3697608 +1 2 1 3
H 0.97136612 +1 123.1676142 +1 167.7295189 +1 2 1 8
H 0.99424172 +1 113.1429135 +1 -86.4073923 +1 7 1 4
H 0.99688046 +1 110.8476078 +1 115.0131875 +1 7 1 10
H 0.98552119 +1 116.6662375 +1 4.9381421 +1 4 1 2
H 0.98301910 +1 121.5680356 +1 -128.8088791 +1 4 1 12
H 0.99765369 +1 110.2583744 +1 156.8635002 +1 6 1 2
H 0.98755389 +1 116.1405189 +1 -116.8847199 +1 6 1 14
H 0.98157607 +1 121.8192465 +1 88.2266086 +1 3 1 2
H 0.98263179 +1 119.8133347 +1 -133.8601282 +1 3 1 16
H 0.99222646 +1 112.5283316 +1 40.7806967 +1 5 1 2
H 0.99515494 +1 112.5367112 +1 -115.9882345 +1 5 1 18