Accuracy
mg(ii)(h2o)6
1772 Mg(++)(H2O)6
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Geometry predicted using PM7
ΔHf: -52.3 kcal/mol, 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
H=-52.3 HR=PW91D
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.09977903 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.09975637 +1 89.9171738 +1 0.0000000 +0 1 2 0
O 2.10002797 +1 89.9929996 +1 89.9077882 +1 1 2 3
O 2.09986371 +1 90.0609389 +1 89.8652289 +1 1 2 4
O 2.09952981 +1 90.0405297 +1 90.0597223 +1 1 2 5
O 2.09984607 +1 89.8839735 +1 179.9431989 +1 1 6 2
H 0.96160686 +1 125.4860235 +1 0.1072978 +1 2 1 3
H 0.96156290 +1 125.5392841 +1 179.8687217 +1 2 1 8
H 0.96156587 +1 125.5851270 +1 -89.8546144 +1 7 1 4
H 0.96155342 +1 125.4508611 +1 179.6760523 +1 7 1 10
H 0.96158019 +1 125.5013159 +1 0.0809125 +1 4 1 2
H 0.96153067 +1 125.5366844 +1 -179.9889702 +1 4 1 12
H 0.96158195 +1 125.4842797 +1 179.9097390 +1 6 1 2
H 0.96158691 +1 125.5368907 +1 -179.9737226 +1 6 1 14
H 0.96157349 +1 125.4881770 +1 89.9441837 +1 3 1 2
H 0.96160967 +1 125.5391808 +1 179.9218732 +1 3 1 16
H 0.96156816 +1 125.5457841 +1 90.0620709 +1 5 1 2
H 0.96153558 +1 125.4887621 +1 -179.9395002 +1 5 1 18