PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
k(plus)(h2o)3
2675 K(+)(H2O)3
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ΔHf: -80.2 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
K(+)(H2O)3
H=-80.2 HR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.88489242 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.88479487 +1 118.8786775 +1 0.0000000 +0 1 2 0
O 2.88342381 +1 121.0548404 +1 -179.5225818 +1 1 2 3
H 0.96215659 +1 127.3157470 +1 -148.5682929 +1 2 1 3
H 0.96220398 +1 127.4397138 +1 179.9250343 +1 2 1 5
H 0.96218097 +1 127.3774187 +1 -146.6300016 +1 3 1 2
H 0.96213743 +1 127.3747951 +1 179.8849516 +1 3 1 7
H 0.96217839 +1 127.3098708 +1 -139.5080892 +1 4 1 2
H 0.96222737 +1 127.4585045 +1 179.5739021 +1 4 1 9