PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
k(plus)(h2o)5.br r
4190 K(+)(H2O)5.Br (Geo)
(Previous)
(Back)
(Next)
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.Br
<> <><> <><><> <K-Br> GR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 3.60905321 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 4.59315056 +1 52.3600003 +1 0.0000000 +0 1 2 0
O 4.34099354 +1 91.3791957 +1 82.1445847 +1 1 2 3
Br 3.26765300 +1 50.5260392 +1 -31.6690477 +1 4 1 2
O 2.57990353 +1 97.1554425 +1 28.4056581 +1 1 2 4
O 2.62556416 +1 83.4296445 +1 -115.3886657 +1 1 2 6
H 0.94624597 +1 128.8292848 +1 -168.2273226 +1 2 1 3
H 0.98139887 +1 81.5092294 +1 104.2522550 +1 2 1 8
H 0.96797549 +1 67.2862026 +1 -9.2099706 +1 3 1 2
H 0.97007065 +1 92.7582190 +1 105.0891839 +1 3 1 10
H 0.94335061 +1 179.9938944 +1 -153.0516441 +1 4 1 5
H 0.99258416 +1 72.3791998 +1 132.3615230 +1 4 1 12
H 0.97236353 +1 124.8047491 +1 -138.9936196 +1 6 1 2
H 0.98321554 +1 104.5261119 +1 118.0900316 +1 6 1 14
H 0.99370495 +1 122.0437204 +1 -15.7069560 +1 7 1 2
H 0.96681832 +1 105.3039149 +1 117.4068689 +1 7 1 16