PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
zr(ii)(h2o)6r
4658 Zr(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 UHF SHIFT=80 TRIPLET PM7
Zr(II)(H2O)6
<Zr-O> GR=PW91D
Zr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.33420000 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.40062168 +1 62.3035343 +1 0.0000000 +0 1 2 0
O 2.39710684 +1 65.8792688 +1 74.1130694 +1 1 2 3
O 2.30226591 +1 140.7436941 +1 151.2087825 +1 1 2 4
O 2.41105647 +1 86.6416327 +1 45.8909583 +1 1 2 5
O 2.35642594 +1 132.2913298 +1 149.1426617 +1 1 6 2
H 0.97478959 +1 126.7299054 +1 21.4986593 +1 2 1 3
H 0.97117229 +1 120.1850467 +1 148.2499597 +1 2 1 8
H 0.97093157 +1 125.9719703 +1 -82.3753014 +1 7 1 4
H 0.97096128 +1 124.8824565 +1 158.9609729 +1 7 1 10
H 0.97439791 +1 115.5004747 +1 27.9058996 +1 4 1 2
H 0.96714089 +1 131.3641391 +1 145.8320660 +1 4 1 12
H 0.96898728 +1 127.0552393 +1 103.7485847 +1 6 1 2
H 0.96968918 +1 123.5067020 +1 -155.2875820 +1 6 1 14
H 0.97592744 +1 115.9877464 +1 91.2055304 +1 3 1 2
H 0.97288465 +1 116.0974311 +1 124.0611650 +1 3 1 16
H 0.97492248 +1 122.2833748 +1 57.1054111 +1 5 1 2
H 0.97077465 +1 131.1947688 +1 179.2518068 +1 5 1 18