PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ca(plusplus)(h2o)4.(oh)2r
2751 Ca(OH)2.(H2O)4 (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
Ca(OH)2.(H2O)4
<Ca-O(H2)> <><> <><><> <Ca-O(H)> GR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.48683800 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.36134615 +1 115.3496729 +1 0.0000000 +0 1 2 0
O 3.73506551 +1 116.4703256 +1 123.1879015 +1 1 2 3
O 2.31340600 +1 90.8724465 +1 -35.8381994 +1 1 2 4
O 2.00516549 +1 120.5033128 +1 80.2871854 +1 1 2 5
O 2.00171191 +1 66.1845611 +1 141.1693171 +1 1 2 6
H 0.99718142 +1 94.1302263 +1 58.5639369 +1 2 1 3
H 0.95867607 +1 122.7725314 +1 -108.5523063 +1 2 1 8
H 0.99064942 +1 101.7140387 +1 -49.7966774 +1 3 1 2
H 0.96288619 +1 122.9877381 +1 115.6516320 +1 3 1 10
H 0.95062065 +1 104.5098329 +1 -164.1029623 +1 4 1 2
H 1.56260737 +1 43.7200312 +1 102.5488476 +1 4 1 12
H 0.95714598 +1 125.1156493 +1 11.2009025 +1 5 1 2
H 1.48619924 +1 117.2259024 +1 -93.3652350 +1 6 1 2
H 0.92296313 +1 132.9438964 +1 152.2245901 +1 6 1 15
H 0.91431637 +1 133.9885578 +1 -120.1025181 +1 7 1 2