Accuracy
k(plus)(h2o)2r
2669 K(+)(H2O)2 (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)2
<K-O> GR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.71723200 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.85191795 +1 170.0351904 +1 0.0000000 +0 1 2 0
H 0.96324918 +1 127.5173618 +1 -149.9847239 +1 2 1 3
H 0.96330431 +1 127.5229481 +1 -179.8190833 +1 2 1 4
H 0.96307714 +1 127.5212510 +1 -149.4208808 +1 3 1 2
H 0.96305368 +1 127.4997135 +1 -179.6220388 +1 3 1 6