PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
k(i)(h2o)6(plus) (gugnur)
2687 K(I)(H2O)6(+) (GUGNUR)
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ΔHf: -256.1 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(I)(H2O)6(+) (GUGNUR)
H=-256.1 HR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 4.44605053 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 3.19305824 +1 35.4382699 +1 0.0000000 +0 1 2 0
O 2.90613732 +1 174.5188584 +1 109.5110820 +1 1 2 3
H 0.96167963 +1 127.2299697 +1 -125.1748195 +1 4 1 3
H 0.96374908 +1 120.6190359 +1 -171.6305610 +1 2 1 3
O 5.54536434 +1 28.7044438 +1 -41.5486897 +1 1 2 6
H 0.96004643 +1 123.4070093 +1 124.7083362 +1 7 1 2
O 3.82460953 +1 39.0622632 +1 134.1917862 +1 1 2 7
H 0.95777453 +1 169.3396986 +1 -165.2093385 +1 9 1 2
H 0.96541880 +1 50.9816413 +1 84.5462657 +1 2 1 6
O 3.18667049 +1 56.5444632 +1 55.6471790 +1 1 2 9
H 1.55190472 +1 89.9672834 +1 98.3501122 +1 3 1 2
H 0.96086961 +1 127.5250257 +1 177.1834124 +1 4 1 5
H 0.96086446 +1 129.4097768 +1 161.2346310 +1 7 1 8
H 0.98301339 +1 84.4728235 +1 18.0548298 +1 9 1 7
H 0.95315570 +1 149.1405708 +1 157.9058024 +1 12 1 2
H 0.98311950 +1 97.4505659 +1 140.8565313 +1 12 1 14
O 0.95626654 +1 37.3686091 +1 -33.9610803 +1 13 3 1