PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
k(plus)(h2o)4r
2678 K(+)(H2O)4 (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.
CHARGE=1 PM7
K(+)(H2O)4
<K-O> GR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.77254300 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.92884008 +1 107.0371442 +1 0.0000000 +0 1 2 0
O 2.92706058 +1 106.1833554 +1 113.4732807 +1 1 2 3
O 2.93094168 +1 109.9441300 +1 121.9613070 +1 1 2 4
H 0.96013581 +1 127.3347286 +1 148.7742355 +1 2 1 3
H 0.96022281 +1 126.7360783 +1 -170.5970472 +1 2 1 6
H 0.95998839 +1 128.2952418 +1 -97.9063354 +1 3 1 2
H 0.96027513 +1 125.9648608 +1 -172.4033924 +1 3 1 8
H 0.95999985 +1 127.7535623 +1 152.2016362 +1 4 1 2
H 0.96019465 +1 126.4791859 +1 -172.4040104 +1 4 1 10
H 0.96023574 +1 127.1639984 +1 -78.8844692 +1 5 1 2
H 0.96022486 +1 127.4053013 +1 176.8494650 +1 5 1 12