PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
k(plus)(h2o)5r
2680 K(+)(H2O)5 (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)5
<K-O> GR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.77996900 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.91863720 +1 104.8101694 +1 0.0000000 +0 1 2 0
O 4.84278708 +1 146.1963083 +1 -137.8645365 +1 1 2 3
O 2.81340600 +1 138.6599019 +1 -44.2842796 +1 1 2 4
O 4.76786009 +1 28.6215774 +1 125.6557070 +1 1 2 3
H 0.95404652 +1 132.2014303 +1 60.7042666 +1 2 1 3
H 0.97528698 +1 122.0268942 +1 174.5487608 +1 2 1 7
H 0.96019748 +1 126.8738005 +1 -6.7210135 +1 3 1 2
H 0.95998893 +1 127.5924306 +1 -179.9402899 +1 3 1 9
H 0.95956136 +1 127.7717829 +1 178.9266806 +1 4 1 2
H 0.95975441 +1 126.0097088 +1 179.9684664 +1 4 1 11
H 0.97457669 +1 123.0372078 +1 122.6913870 +1 5 1 2
H 0.95381287 +1 131.4333455 +1 -177.7405722 +1 5 1 13
H 0.95996927 +1 132.4377310 +1 -83.2081646 +1 6 1 2
H 0.95953354 +1 121.3675062 +1 -178.4549412 +1 6 1 15