Accuracy
ca(plusplus)(h2o)5.cl
2786 Ca(++)(H2O)5.Cl
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Geometry predicted using PM7
ΔHf: -264.6 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.Cl
H=-264.6 HR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.26906233 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.32950625 +1 99.8740181 +1 0.0000000 +0 1 2 0
O 2.29913939 +1 136.6024525 +1 122.3313174 +1 1 2 3
Cl 2.49876501 +1 76.0886313 +1 -49.2038339 +1 1 2 4
O 2.26024065 +1 88.6230208 +1 111.2111029 +1 1 2 5
O 2.24428013 +1 110.3602566 +1 101.1595033 +1 1 2 6
H 0.96487998 +1 136.8429107 +1 85.5817664 +1 2 1 3
H 0.98861367 +1 117.0462178 +1 -164.2306656 +1 2 1 8
H 0.98114570 +1 118.4888785 +1 4.8276454 +1 3 1 2
H 0.98422149 +1 116.9643813 +1 121.1850735 +1 3 1 10
H 0.96571692 +1 134.6996482 +1 164.9453865 +1 4 1 2
H 0.98995057 +1 115.6977539 +1 150.0863946 +1 4 1 12
H 0.97921729 +1 119.6577538 +1 -133.3323403 +1 6 1 2
H 0.97395981 +1 126.9001189 +1 140.0038373 +1 6 1 14
H 0.96950367 +1 132.5202396 +1 -92.1313605 +1 7 1 2
H 0.97738729 +1 122.3702978 +1 -172.8718448 +1 7 1 16