Accuracy
zr(ii)(h2o)6
4655 Zr(II)(H2O)6
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Geometry predicted using PM7
ΔHf: 7.7 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 UHF PM7
Zr(II)(H2O)6
H=7.7 HR=PW91D
Zr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.39588361 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.40366865 +1 63.8694921 +1 0.0000000 +0 1 2 0
O 2.36868953 +1 113.0182724 +1 110.2459395 +1 1 2 3
O 2.40753268 +1 116.9830803 +1 71.5592989 +1 1 2 4
O 2.37118868 +1 65.2020097 +1 105.8117912 +1 1 2 5
O 2.39419842 +1 116.4366692 +1 -178.3902376 +1 1 6 2
H 0.97109198 +1 123.4408095 +1 -120.3374304 +1 2 1 3
H 0.97384116 +1 118.9393124 +1 -137.4207839 +1 2 1 8
H 0.97415013 +1 118.6002569 +1 -30.1091133 +1 7 1 4
H 0.97156019 +1 123.5649848 +1 -136.7761874 +1 7 1 10
H 0.97592722 +1 120.7501102 +1 99.2440723 +1 4 1 2
H 0.96980461 +1 126.8347797 +1 -147.9197862 +1 4 1 12
H 0.97589097 +1 120.6609978 +1 82.2647427 +1 6 1 2
H 0.97004493 +1 126.7666825 +1 147.3796805 +1 6 1 14
H 0.96971326 +1 124.2842672 +1 162.1445601 +1 3 1 2
H 0.97416397 +1 118.8835387 +1 -138.5390900 +1 3 1 16
H 0.96953038 +1 124.1710953 +1 18.6136716 +1 5 1 2
H 0.97381263 +1 118.7951863 +1 138.3608234 +1 5 1 18