PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
zn(ii)(h2o)6r
3736 Zn(II)(H2O)6 (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=2 PM7
Zn(II)(H2O)6
<Zn-O> GR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.13611200 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.08393573 +1 79.3021200 +1 0.0000000 +0 1 2 0
O 2.08018121 +1 79.3160755 +1 81.2026212 +1 1 2 3
O 2.08180658 +1 101.6285804 +1 97.6699260 +1 1 2 4
O 2.07893850 +1 100.7137247 +1 81.4146578 +1 1 2 5
O 2.08437405 +1 79.4577883 +1 -178.8930826 +1 1 6 2
H 0.98558730 +1 109.8773444 +1 12.3171284 +1 2 1 3
H 0.97853402 +1 117.9732526 +1 119.3933792 +1 2 1 8
H 0.97848726 +1 118.1738184 +1 146.0864164 +1 7 1 6
H 0.98559470 +1 110.0663760 +1 119.5362850 +1 7 1 10
H 0.98631057 +1 109.5411684 +1 10.9187508 +1 4 1 2
H 0.97915317 +1 117.1532330 +1 118.4180480 +1 4 1 12
H 0.98647091 +1 109.3685048 +1 166.8686689 +1 6 1 2
H 0.97908125 +1 117.8386503 +1 -118.7354278 +1 6 1 14
H 0.98598196 +1 109.5135959 +1 91.3847180 +1 3 1 2
H 0.97871635 +1 117.6526137 +1 118.7799653 +1 3 1 16
H 0.98601822 +1 109.5000792 +1 90.3659779 +1 5 1 2
H 0.97856429 +1 117.9493399 +1 -118.9679256 +1 5 1 18