PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mg(ii)(h2o)5.oh
1772 Mg(II)(H2O)5.OH
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ΔHf: -258.7 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=1 PM7
Mg(II)(H2O)5.OH
H=-258.7 HR=PW91D
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.16106525 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.20660171 +1 73.8721013 +1 0.0000000 +0 1 2 0
O 2.15098151 +1 76.2982735 +1 132.5895349 +1 1 2 3
O 2.15910995 +1 75.9482512 +1 78.4194101 +1 1 2 4
O 2.19299325 +1 124.8632480 +1 57.9409773 +1 1 2 5
O 1.83189197 +1 145.7193177 +1 120.1121947 +1 1 2 6
H 0.98028749 +1 108.8605190 +1 21.2549009 +1 2 1 3
H 0.98069499 +1 107.1974049 +1 112.4191015 +1 2 1 8
H 0.91797395 +1 127.5903131 +1 105.8412632 +1 7 1 2
H 0.97873539 +1 109.2493713 +1 -16.1409576 +1 4 1 2
H 0.97439100 +1 112.4314263 +1 -116.0026772 +1 4 1 11
H 1.00745882 +1 93.0582801 +1 163.3465534 +1 6 1 2
H 0.97115916 +1 110.8662549 +1 -104.9680008 +1 6 1 13
H 0.97701495 +1 106.0367027 +1 83.4071983 +1 3 1 2
H 1.00413577 +1 93.7712628 +1 102.2097670 +1 3 1 15
H 0.98412367 +1 106.9497038 +1 141.1996509 +1 5 1 2
H 0.97826431 +1 108.2280691 +1 111.9211781 +1 5 1 17