Accuracy
ca(plusplus)(h2o)5.f
2772 Ca(++)(H2O)5.F
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Geometry predicted using PM7
ΔHf: -306.6 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.
CHARGE=1 PM7
Ca(++)(H2O)5.F
H=-306.6 HR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.27678489 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.33642827 +1 101.7835546 +1 0.0000000 +0 1 2 0
O 2.34619143 +1 130.7256157 +1 139.2035665 +1 1 2 3
F 1.89233622 +1 81.2435235 +1 -64.1982581 +1 1 2 4
O 2.28268467 +1 96.7718671 +1 133.2648601 +1 1 2 5
O 2.23740237 +1 111.1096116 +1 76.9691421 +1 1 2 6
H 0.96278371 +1 137.7513649 +1 101.1056185 +1 2 1 3
H 0.97985256 +1 117.4829233 +1 179.8830478 +1 2 1 8
H 0.97713066 +1 118.1521539 +1 0.8975736 +1 3 1 2
H 0.98314469 +1 114.0391694 +1 118.6744283 +1 3 1 10
H 0.97227226 +1 123.8122495 +1 -164.1382776 +1 4 1 2
H 0.98595889 +1 112.3388609 +1 123.0244729 +1 4 1 12
H 0.98057865 +1 117.5216997 +1 -132.4341882 +1 6 1 2
H 0.97130665 +1 127.5191425 +1 137.1697160 +1 6 1 14
H 0.96787495 +1 128.3763580 +1 -97.4282991 +1 7 1 2
H 0.97273433 +1 124.5137545 +1 -164.3380824 +1 7 1 16