PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mg(ii)(h2o)4(oh)2
1770 Mg(OH)2.4(H2O)
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ΔHf: -384.3 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.
PM7
Mg(OH)2.4(H2O)
H=-384.3 HR=PW91D
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.92059157 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.23641408 +1 106.3925572 +1 0.0000000 +0 1 2 0
O 2.29831033 +1 109.6271401 +1 110.9796209 +1 1 2 3
O 2.23549392 +1 73.6334513 +1 68.9603731 +1 1 2 4
O 2.30377478 +1 70.3347126 +1 111.0940625 +1 1 2 5
O 1.92037441 +1 109.6063522 +1 179.9704482 +1 1 6 2
H 0.92246032 +1 117.9412537 +1 -52.9905309 +1 2 1 3
H 0.92211636 +1 118.0635865 +1 52.5006904 +1 7 1 5
H 0.96431083 +1 101.9805397 +1 -88.9473542 +1 4 1 2
H 1.02052395 +1 84.1930126 +1 -102.0717583 +1 4 1 10
H 0.96454643 +1 101.7723151 +1 -90.1879761 +1 6 1 2
H 1.02045886 +1 83.8181554 +1 101.7961504 +1 6 1 12
H 1.00180290 +1 90.4684160 +1 178.9874242 +1 3 1 2
H 0.97587738 +1 98.2420219 +1 103.5356733 +1 3 1 14
H 1.00223563 +1 90.4401384 +1 1.1977525 +1 5 1 2
H 0.97572039 +1 98.2734963 +1 -103.5571541 +1 5 1 16