PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ca(ii)(h2o)6(2plus) (bihniq)
2755 Ca(II)(H2O)6(2+) (BIHNIQ)
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ΔHf: -77.4 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=2 PM7
Ca(II)(H2O)6(2+) (BIHNIQ)
H=-77.4 HR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.25604711 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.25503560 +1 90.0055455 +1 0.0000000 +0 1 2 0
O 2.25594196 +1 90.6271745 +1 90.0444621 +1 1 2 3
H 0.97771904 +1 128.3195359 +1 -3.2382134 +1 2 1 3
H 0.97776631 +1 128.2199732 +1 178.8233347 +1 4 1 2
H 0.97764034 +1 128.2350811 +1 -177.1221141 +1 2 1 5
H 0.97768290 +1 128.3844320 +1 93.8248791 +1 3 1 2
H 0.97781003 +1 128.2136271 +1 178.1408974 +1 3 1 8
H 0.97770449 +1 128.4255124 +1 179.8917068 +1 4 1 6
O 2.25548036 +1 90.0398216 +1 -179.4075927 +1 1 4 2
H 0.97775137 +1 128.2199476 +1 179.4662652 +1 11 1 3
H 0.97770456 +1 128.4149835 +1 179.7567605 +1 11 1 12
O 2.25640252 +1 89.6727919 +1 -0.2653828 +1 1 2 7
H 0.97769112 +1 128.2371828 +1 90.0328544 +1 14 1 2
H 0.97760262 +1 128.3747227 +1 -179.5571425 +1 14 1 15
O 2.25536670 +1 89.2481612 +1 90.0592306 +1 1 2 14
H 0.97776051 +1 128.1030912 +1 1.4648321 +1 17 1 2
H 0.97753952 +1 128.4769920 +1 179.7982497 +1 17 1 18