PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
k(plus)(h2o)4
2677 K(+)(H2O)4
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ΔHf: -140.7 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)4
H=-140.7 HR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.92928566 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.92375197 +1 108.9959113 +1 0.0000000 +0 1 2 0
O 2.93805509 +1 108.8338710 +1 118.0602647 +1 1 2 3
O 2.90761170 +1 110.5123767 +1 118.3932175 +1 1 2 4
H 0.96030523 +1 127.2486639 +1 153.4314571 +1 2 1 3
H 0.96031421 +1 127.2861887 +1 -179.6609328 +1 2 1 6
H 0.96032701 +1 127.8933639 +1 -85.7745461 +1 3 1 2
H 0.96050658 +1 126.6755840 +1 -179.7877037 +1 3 1 8
H 0.96017207 +1 127.1391228 +1 164.0751202 +1 4 1 2
H 0.96022775 +1 127.3829716 +1 179.8866059 +1 4 1 10
H 0.96059293 +1 127.0703033 +1 -78.7698690 +1 5 1 2
H 0.96054132 +1 127.5109358 +1 -179.6375737 +1 5 1 12