PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mo(ii)(h2o)6r
4825 Mo(II)(H2O)6 (Geo)
(Previous)
(Back)
(Next)
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
<Mo-O> GR=PW91D
Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.23410700 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.27517400 +0 98.0417653 +1 0.0000000 +0 1 2 0
O 2.24501300 +0 128.7084606 +1 118.6458740 +1 1 2 3
O 2.27517400 +0 67.6239442 +1 32.0032575 +1 1 2 4
O 2.24501300 +0 68.8873875 +1 145.3406379 +1 1 2 5
O 2.23410700 +0 92.3587167 +1 -171.9887240 +1 1 6 2
H 0.99155973 +1 122.0208417 +1 -47.3814062 +1 2 1 3
H 0.98872091 +1 132.5364881 +1 -160.2817056 +1 2 1 8
H 0.99006221 +1 122.0632279 +1 -108.9873054 +1 7 1 4
H 0.98629618 +1 122.0272685 +1 -136.7667263 +1 7 1 10
H 0.97436616 +1 126.7416722 +1 27.4703094 +1 4 1 2
H 0.97603049 +1 122.9294133 +1 160.5026731 +1 4 1 12
H 0.98347370 +1 120.5853118 +1 -113.1896993 +1 6 1 2
H 0.98418667 +1 122.1686528 +1 135.7315649 +1 6 1 14
H 0.98653249 +1 123.5990408 +1 86.9489229 +1 3 1 2
H 0.98471049 +1 129.1592604 +1 -156.4580457 +1 3 1 16
H 0.98602100 +1 123.7790703 +1 102.9174639 +1 5 1 2
H 0.98437655 +1 128.2964564 +1 -154.9975989 +1 5 1 18