PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mg(ii)(h2o)6r
1775 Mg(++)(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
Mg(++)(H2O)6
<Mg-O> GR=PW91D
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.13740400 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.09908061 +1 90.2522186 +1 0.0000000 +0 1 2 0
O 2.09988469 +1 88.8066421 +1 89.5483150 +1 1 2 3
O 2.09929287 +1 90.3414891 +1 89.5664386 +1 1 2 4
O 2.09827348 +1 88.9349110 +1 90.2294039 +1 1 2 5
O 2.09620155 +1 90.3782800 +1 179.8799404 +1 1 6 2
H 0.96101393 +1 125.4929225 +1 0.1606602 +1 2 1 3
H 0.96097001 +1 125.4845159 +1 179.8272549 +1 2 1 8
H 0.96115768 +1 125.6086307 +1 -89.8182174 +1 7 1 4
H 0.96112480 +1 125.4812396 +1 179.0985945 +1 7 1 10
H 0.96117350 +1 125.2437743 +1 0.0430688 +1 4 1 2
H 0.96134651 +1 125.9553993 +1 179.9857550 +1 4 1 12
H 0.96133047 +1 125.7437552 +1 179.9063691 +1 6 1 2
H 0.96111135 +1 125.4081650 +1 -179.8957166 +1 6 1 14
H 0.96122192 +1 125.5039303 +1 89.9046151 +1 3 1 2
H 0.96127543 +1 125.6471787 +1 -179.3371655 +1 3 1 16
H 0.96121006 +1 125.6380200 +1 89.8461398 +1 5 1 2
H 0.96118480 +1 125.5155575 +1 -179.2409862 +1 5 1 18