Accuracy
zn(ii)(h2o)4(oh)2r
3731 Zn(OH)2.(H2O)4 (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
Zn(OH)2.(H2O)4
<Zn-O(H)> <Zn-O(H2)> GR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.94033000 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.33766800 +1 113.1237766 +1 0.0000000 +0 1 2 0
O 2.60724394 +1 65.7032720 +1 46.4065555 +1 1 2 3
O 2.29337333 +1 72.6507709 +1 122.9505248 +1 1 2 4
O 2.24276581 +1 107.8343334 +1 113.9708985 +1 1 2 5
O 1.79873939 +1 82.7588159 +1 174.7672261 +1 1 6 2
H 0.93816000 +1 108.8117057 +1 58.1481825 +1 2 1 3
H 0.92273054 +1 118.6878247 +1 -34.3468026 +1 7 1 5
H 1.04900259 +1 58.3482585 +1 0.8251329 +1 4 1 2
H 0.95422859 +1 98.3012416 +1 102.7692025 +1 4 1 10
H 0.98510113 +1 90.6708006 +1 -155.4144627 +1 6 1 2
H 0.99561857 +1 82.7918164 +1 -103.4733596 +1 6 1 12
H 0.99679607 +1 74.8177237 +1 46.8467453 +1 3 1 2
H 1.01433580 +1 72.2142170 +1 112.5382322 +1 3 1 14
H 0.96923583 +1 96.3378279 +1 97.2844026 +1 5 1 2
H 0.99650651 +1 87.0139102 +1 -103.6395278 +1 5 1 16