PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mo(ii)(h2o)6
4824 Mo(II)(H2O)6
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ΔHf: 86.6 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 QUINTET SYMMETRY PM7
Mo(II)(H2O)6
H=86.6 HR=PW91D
Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.24997441 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.24997441 +0 68.1900976 +1 0.0000000 +0 1 2 0
O 2.24997441 +0 119.3828380 +1 46.4177940 +1 1 2 3
O 2.24997441 +0 68.3086461 +1 123.7449600 +1 1 2 4
O 2.24997441 +0 104.1029255 +1 57.3383704 +1 1 2 5
O 2.24997441 +0 67.9651601 +1 175.2577630 +1 1 6 2
H 0.97119675 +1 126.8347706 +1 11.1079292 +1 2 1 3
H 0.97364610 +1 124.3809181 +1 176.4974448 +1 2 1 8
H 0.98174555 +1 120.6074743 +1 -101.5792624 +1 7 1 4
H 0.98446230 +1 120.0283315 +1 133.4395901 +1 7 1 10
H 0.99070941 +1 120.6730707 +1 62.7145757 +1 4 1 2
H 0.98688890 +1 133.6877162 +1 -160.1390315 +1 4 1 12
H 0.98145343 +1 127.9196172 +1 -144.9026821 +1 6 1 2
H 0.98195870 +1 125.8074390 +1 -169.8728226 +1 6 1 14
H 0.98366613 +1 129.7077222 +1 93.1238176 +1 3 1 2
H 0.98634112 +1 122.2594157 +1 155.7631872 +1 3 1 16
H 0.98688103 +1 129.1469281 +1 106.5686518 +1 5 1 2
H 0.98810507 +1 119.2851385 +1 143.4258632 +1 5 1 18