PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
k(plus)(h2o)5
2679 K(+)(H2O)5
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ΔHf: -198.2 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)5
H=-198.2 HR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.82899280 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.94331229 +1 113.1361506 +1 0.0000000 +0 1 2 0
O 2.94407172 +1 113.4390844 +1 -122.1708219 +1 1 2 3
O 2.94461231 +1 112.5709692 +1 -118.3148566 +1 1 2 4
O 5.45197867 +1 0.1653471 +1 -42.1241458 +1 1 2 5
H 0.96728483 +1 129.1447642 +1 87.3711931 +1 2 1 3
H 0.96733392 +1 129.0016877 +1 -179.9731370 +1 2 1 7
H 0.95998252 +1 127.2794752 +1 -21.6089397 +1 3 1 2
H 0.95962837 +1 127.1489145 +1 176.8211017 +1 3 1 9
H 0.95977752 +1 127.0357074 +1 137.5999545 +1 4 1 2
H 0.95988378 +1 127.4410613 +1 -178.6400920 +1 4 1 11
H 0.95973726 +1 126.6872098 +1 128.4187495 +1 5 1 2
H 0.95973876 +1 127.8086569 +1 -179.6620021 +1 5 1 13
H 0.95943844 +1 127.2130419 +1 114.0297112 +1 6 1 5
H 0.95945154 +1 127.1529827 +1 179.8558808 +1 6 1 15