Accuracy
mg(ii)(h2o)4(oh)2r
1769 Mg(OH)2.4(H2O) (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.
PM7
Mg(OH)2.4(H2O)
<Mg-O(H)> <Mg-O(H2)> GR=PW91D
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.01507900 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.21613300 +1 105.7099902 +1 0.0000000 +0 1 2 0
O 2.29135373 +1 108.9107021 +1 104.8816685 +1 1 2 3
O 2.20791132 +1 71.7103714 +1 69.5836784 +1 1 2 4
O 2.26391622 +1 68.2266559 +1 117.4796982 +1 1 2 5
O 1.91051843 +1 111.6982081 +1 179.7267827 +1 1 6 2
H 0.92165336 +1 115.2722656 +1 -51.6642106 +1 2 1 3
H 0.92108290 +1 118.6928692 +1 55.0401643 +1 7 1 5
H 0.96692595 +1 101.3941015 +1 -91.7259372 +1 4 1 2
H 1.01560864 +1 85.0825992 +1 -101.8389429 +1 4 1 10
H 0.96156922 +1 104.8209109 +1 -92.2586956 +1 6 1 2
H 1.04362675 +1 83.3931159 +1 101.5915804 +1 6 1 12
H 1.00208160 +1 90.9538861 +1 -178.2158445 +1 3 1 2
H 0.97679529 +1 99.2422384 +1 104.0394615 +1 3 1 14
H 1.01113559 +1 90.3561245 +1 1.9865358 +1 5 1 2
H 0.97457220 +1 100.0824719 +1 -103.6624113 +1 5 1 16