PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ca(plusplus)(h2o)4.(oh)2
2750 Ca(OH)2.(H2O)4
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ΔHf: -403.6 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
Ca(OH)2.(H2O)4
H=-403.6 HR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.42688288 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.37117619 +1 114.6673512 +1 0.0000000 +0 1 2 0
O 3.72411329 +1 116.1466229 +1 124.7040345 +1 1 2 3
O 2.28954314 +1 89.8831689 +1 -34.9642584 +1 1 2 4
O 2.01079658 +1 122.2787762 +1 79.4757468 +1 1 2 5
O 2.00716255 +1 66.8958024 +1 139.0636823 +1 1 2 6
H 0.99937344 +1 96.1906642 +1 58.9364585 +1 2 1 3
H 0.96025671 +1 123.1277785 +1 -109.9217015 +1 2 1 8
H 0.99182584 +1 100.8514242 +1 -51.7906553 +1 3 1 2
H 0.96200213 +1 123.6076455 +1 115.1832935 +1 3 1 10
H 0.95050412 +1 105.0051600 +1 -161.1967560 +1 4 1 2
H 1.54333595 +1 43.3254231 +1 101.2791769 +1 4 1 12
H 0.95669290 +1 125.7272841 +1 11.3190460 +1 5 1 2
H 1.46919529 +1 117.0952316 +1 -90.7256692 +1 6 1 2
H 0.92327624 +1 132.8101745 +1 152.4237299 +1 6 1 15
H 0.91416581 +1 133.8092053 +1 -119.9327861 +1 7 1 2