PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
k(plus)(h2o)3r
2676 K(+)(H2O)3 (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)3
<K-O> GR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.74428600 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.88730180 +1 117.5975700 +1 0.0000000 +0 1 2 0
O 2.88843148 +1 120.6906408 +1 -177.2700525 +1 1 2 3
H 0.96166827 +1 127.3678770 +1 -151.6080671 +1 2 1 3
H 0.96171168 +1 127.4151617 +1 -179.8654070 +1 2 1 5
H 0.96159738 +1 127.3936984 +1 -149.5980083 +1 3 1 2
H 0.96153783 +1 127.3609419 +1 -178.3671577 +1 3 1 7
H 0.96155459 +1 127.4546724 +1 -140.0288707 +1 4 1 2
H 0.96163583 +1 127.3325259 +1 179.0774283 +1 4 1 9