PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
co(ii)(h2o)6r
3471 Co(II)(H2O)6 (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.
CHARGE=2 UHF QUARTET PM7
Co(II)(H2O)6
<Co-O> <Co-O'> GR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.11920000 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.95550000 +1 91.2034537 +1 0.0000000 +0 1 2 0
O 2.11040206 +1 72.6631504 +1 135.2784186 +1 1 2 3
O 2.08079920 +1 75.7497455 +1 74.8090806 +1 1 2 4
O 2.26485472 +1 113.9258840 +1 72.8444713 +1 1 2 5
O 2.10763052 +1 70.0979060 +1 -162.3996901 +1 1 6 2
H 0.98862145 +1 107.1005406 +1 -33.2741131 +1 2 1 3
H 0.98583768 +1 113.4279069 +1 113.2740380 +1 2 1 8
H 0.99358912 +1 104.2751700 +1 -99.1014421 +1 7 1 3
H 0.98250217 +1 118.5142882 +1 -116.7034445 +1 7 1 10
H 0.98698017 +1 114.2400778 +1 -5.4809501 +1 4 1 2
H 0.98196838 +1 117.3659424 +1 -123.5816422 +1 4 1 12
H 0.98093274 +1 94.1978475 +1 -71.1444434 +1 6 1 2
H 0.98138064 +1 153.9608933 +1 136.2737468 +1 6 1 14
H 1.00949182 +1 109.9464161 +1 137.9370700 +1 3 1 2
H 1.00455922 +1 105.6847588 +1 109.7935023 +1 3 1 16
H 0.99270047 +1 113.0895489 +1 -10.6120567 +1 5 1 2
H 0.99699484 +1 106.4759917 +1 -111.5771592 +1 5 1 18