Accuracy
zn(ii)(h2o)6
3734 Zn(II)(H2O)6
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Geometry predicted using PM7
ΔHf: 22.8 kcal/mol, 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
H=22.8 HR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.08516418 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.08460947 +1 79.2341169 +1 0.0000000 +0 1 2 0
O 2.07945422 +1 79.2479391 +1 81.0859819 +1 1 2 3
O 2.08072587 +1 101.3617688 +1 97.8003570 +1 1 2 4
O 2.07841428 +1 101.1733254 +1 81.4340224 +1 1 2 5
O 2.08414245 +1 79.4317902 +1 -179.1944825 +1 1 6 2
H 0.98551866 +1 109.8810394 +1 12.4093259 +1 2 1 3
H 0.97829776 +1 117.9843414 +1 119.5361499 +1 2 1 8
H 0.97774572 +1 118.6647772 +1 144.4870787 +1 7 1 6
H 0.98484541 +1 110.4187814 +1 120.5151963 +1 7 1 10
H 0.98610786 +1 109.6070866 +1 11.2120570 +1 4 1 2
H 0.97880758 +1 117.1360233 +1 118.6858337 +1 4 1 12
H 0.98592827 +1 109.5446923 +1 167.1276694 +1 6 1 2
H 0.97847880 +1 118.0967186 +1 -119.3836744 +1 6 1 14
H 0.98569794 +1 109.5693508 +1 91.3266407 +1 3 1 2
H 0.97830928 +1 117.9096481 +1 119.2065470 +1 3 1 16
H 0.98550516 +1 109.6116353 +1 91.0890037 +1 5 1 2
H 0.97792244 +1 118.0713992 +1 -119.4496258 +1 5 1 18