PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
k(plus)(h2o)5.oh r
2685 K(+)(H2O)5.OH (Geo)
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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.
PM7
K(+)(H2O)5.OH
<> <><> <><><> <K-O(H)> GR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 4.07831908 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 4.18038463 +1 51.2254416 +1 0.0000000 +0 1 2 0
O 2.85532386 +1 78.7104189 +1 33.5334314 +1 1 2 3
O 2.65109500 +1 91.5160570 +1 15.8000451 +1 4 1 2
O 2.47509782 +1 80.9452755 +1 30.1269793 +1 5 4 1
O 2.81499973 +1 40.7310262 +1 -87.5456878 +1 1 2 4
H 0.96366454 +1 64.0367277 +1 -156.3640583 +1 2 1 3
H 0.99602837 +1 75.8676384 +1 110.2328159 +1 2 1 8
H 0.94740183 +1 162.0979460 +1 -32.7499534 +1 3 1 2
H 1.01625249 +1 71.1305202 +1 83.9843299 +1 3 1 10
H 0.96365397 +1 114.5281692 +1 -98.7457720 +1 4 1 5
H 1.00854279 +1 99.3519239 +1 107.1745158 +1 4 1 12
H 0.91826293 +1 124.1934778 +1 117.8018945 +1 5 4 6
H 0.93507863 +1 110.0626886 +1 109.5393452 +1 6 5 4
H 1.11153726 +1 4.8916439 +1 7.7358813 +1 6 5 15
H 0.98979860 +1 105.6476756 +1 -10.4609799 +1 7 1 2
H 0.98095941 +1 106.6442946 +1 106.5042003 +1 7 1 17