Accuracy
ti(ii)(h2o)6r
2916 Ti(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.
UHF CHARGE=2 SHIFT=80 PULAY PM7
Ti(II)(H2O)6
<Ti-O> <Ti-O'> GR=PW91D
Ti 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.16190000 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.27170000 +1 122.3966790 +1 0.0000000 +0 1 2 0
O 2.15945993 +1 76.6458034 +1 60.0791099 +1 1 2 3
O 2.20709009 +1 69.5760838 +1 79.5774121 +1 1 2 4
O 2.16382113 +1 76.0239152 +1 79.2981801 +1 1 2 5
O 2.14079395 +1 75.9423092 +1 -154.5201729 +1 1 6 2
H 0.99324595 +1 114.1529676 +1 45.0243515 +1 2 1 3
H 0.97252554 +1 140.9962459 +1 179.6908149 +1 2 1 8
H 0.98278628 +1 130.2661508 +1 -93.4494857 +1 7 1 4
H 0.98784619 +1 124.2580017 +1 -179.0564736 +1 7 1 10
H 0.98051463 +1 129.0001509 +1 -48.5534954 +1 4 1 2
H 0.98359021 +1 125.6640711 +1 -174.2083902 +1 4 1 12
H 0.98099619 +1 128.5780253 +1 -117.1315269 +1 6 1 2
H 0.98349517 +1 126.2632912 +1 -177.0777163 +1 6 1 14
H 0.97575814 +1 130.3299733 +1 152.9200823 +1 3 1 2
H 0.98024128 +1 123.7969940 +1 -176.5012801 +1 3 1 16
H 0.97077673 +1 141.4712653 +1 3.8612451 +1 5 1 2
H 0.99062186 +1 113.6056270 +1 -179.1940116 +1 5 1 18