Accuracy
ca(plusplus)(h2o)5.oh
2751 Ca(++)(H2O)5.OH
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Geometry predicted using PM7
ΔHf: -279.1 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
Ca(++)(H2O)5.OH
H=-279.1 HR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.31415812 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.36569307 +1 102.2605584 +1 0.0000000 +0 1 2 0
O 2.36864886 +1 150.9656127 +1 165.3366105 +1 1 2 3
O 1.95953051 +1 112.4877319 +1 -90.7060723 +1 1 2 4
O 2.27579790 +1 87.0662324 +1 124.9105051 +1 1 2 5
O 2.27774762 +1 92.3605877 +1 90.5360546 +1 1 2 6
H 0.96862003 +1 128.6026062 +1 75.8369850 +1 2 1 3
H 0.97129055 +1 125.3228755 +1 -163.3355125 +1 2 1 8
H 0.96763538 +1 124.7854592 +1 11.3561950 +1 3 1 2
H 0.99839339 +1 100.8358210 +1 113.1006897 +1 3 1 10
H 0.96726904 +1 125.0443528 +1 153.4758684 +1 4 1 2
H 0.99923709 +1 100.5717998 +1 113.4478279 +1 4 1 12
H 0.90993798 +1 142.2017749 +1 28.1758065 +1 5 1 2
H 0.97974852 +1 117.7864373 +1 -157.0562963 +1 6 1 2
H 0.96709619 +1 130.5859693 +1 145.1414145 +1 6 1 15
H 0.96797690 +1 129.7674287 +1 -101.1128854 +1 7 1 2
H 0.97700191 +1 119.2775453 +1 -147.6038963 +1 7 1 17