PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
os(iii)(h2o)6 d5_r
7547 Os(III)(H2O)6 d5 (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=3 OPEN(5,5) SHIFT=80 PM7
Os(III)(H2O)6 d5
<Os-O> GR=PW91D
Os 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.28498900 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.18862000 +0 90.0000000 +0 0.0000000 +0 1 2 0
O 2.18862000 +0 90.0000000 +0 90.0000000 +0 1 2 3
O 2.18862000 +0 90.0000000 +0 180.0000000 +0 1 2 3
O 2.18862000 +0 90.0000000 +0 -90.0000000 +0 1 2 3
O 2.18862000 +0 180.0000000 +0 0.0000000 +0 1 2 3
H 1.00089222 +1 130.4292378 +1 0.0000000 +0 2 1 3
H 0.94459700 +0 127.3396690 +0 -180.0000000 +0 2 1 3
H 0.94459700 +0 127.3396690 +0 0.0000000 +0 7 1 3
H 0.94459700 +0 127.3396690 +0 180.0000000 +0 7 1 3
H 0.94459700 +0 127.3396690 +0 90.0000000 +0 4 1 3
H 0.94459700 +0 127.3396690 +0 -90.0000000 +0 4 1 3
H 0.94459700 +0 127.3396690 +0 90.0000000 +0 6 1 3
H 0.94459700 +0 127.3396690 +0 -90.0000000 +0 6 1 3
H 0.94459700 +0 127.3396690 +0 90.0000000 +0 3 1 2
H 0.94459700 +0 127.3396690 +0 -90.0000000 +0 3 1 2
H 0.94459700 +0 127.3396690 +0 90.0000000 +0 5 1 2
H 0.94459700 +0 127.3396690 +0 -90.0000000 +0 5 1 2