PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
zn(ii)(h2o)5.ohr
3734 Zn(II)(H2O)5.OH (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=1 PM7
Zn(II)(H2O)5.OH
<> <><> <><><> <><><> <><><> <Zn-O(H)> GR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.10713539 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.98018252 +1 122.2832893 +1 0.0000000 +0 1 2 0
O 2.48493200 +1 89.7125705 +1 160.4090727 +1 3 1 2
O 2.17981301 +1 74.0256584 +1 111.8785164 +1 1 2 3
O 2.06342142 +1 77.9652663 +1 175.4011878 +1 1 2 5
O 1.87430200 +1 132.7598951 +1 -123.2405302 +1 1 2 6
H 0.98974708 +1 104.0825612 +1 -87.6308737 +1 2 1 3
H 0.98268625 +1 105.5596054 +1 -108.4273079 +1 2 1 8
H 0.93305728 +1 119.5419886 +1 78.8099226 +1 7 1 2
H 0.96544401 +1 113.7171756 +1 109.4833438 +1 4 3 1
H 1.06253755 +1 86.0406018 +1 -104.4292409 +1 4 3 11
H 0.99514008 +1 99.4991342 +1 139.6610135 +1 6 1 2
H 0.98756409 +1 104.0091286 +1 -106.1865823 +1 6 1 13
H 1.12153628 +1 98.2553603 +1 1.8101684 +1 3 1 4
H 0.95973294 +1 117.1456819 +1 -111.5763694 +1 3 1 15
H 1.01225096 +1 88.6537399 +1 121.2726713 +1 5 1 2
H 0.97975199 +1 105.7829640 +1 101.3661258 +1 5 1 17