PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ti(ii)(h2o)6
2916 Ti(II)(H2O)6
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ΔHf: 27.7 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.
OPEN(2,6) SYMMETRY CHARGE=2 MECI PM7
Ti(II)(H2O)6
H=27.7 HR=PW91D
Ti 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.22291479 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.22291479 +0 90.0000000 +0 0.0000000 +0 1 2 0
O 2.22291479 +0 90.0000000 +0 90.0000000 +0 1 2 3
O 2.22291479 +0 90.0000000 +0 90.0000000 +0 1 2 4
O 2.22291479 +0 90.0000000 +0 90.0000000 +0 1 2 5
O 2.22291479 +0 90.0000000 +0 -180.0000000 +0 1 6 2
H 0.97560113 +1 127.7367464 +1 0.0000000 +0 2 1 3
H 0.97560113 +0 127.7367464 +0 -180.0000000 +0 2 1 8
H 0.97560113 +0 127.7367464 +0 0.0000000 +0 7 1 3
H 0.97560113 +0 127.7367464 +0 -180.0000000 +0 7 1 10
H 0.97560113 +0 127.7367464 +0 0.0000000 +0 4 1 2
H 0.97560113 +0 127.7367464 +0 -180.0000000 +0 4 1 12
H 0.97560113 +0 127.7367464 +0 -180.0000000 +0 6 1 2
H 0.97560113 +0 127.7367464 +0 -180.0000000 +0 6 1 14
H 0.97560113 +0 127.7367464 +0 90.0000000 +0 3 1 2
H 0.97560113 +0 127.7367464 +0 -180.0000000 +0 3 1 16
H 0.97560113 +0 127.7367464 +0 90.0000000 +0 5 1 2
H 0.97560113 +0 127.7367464 +0 -180.0000000 +0 5 1 18