PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
os(co)4i2r
7576 Os(CO)4I2 (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.
PM7
Os(CO)4I2
<Os-C> <Os-I> GR=PW91D
Os 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.97667100 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.80186100 +1 88.9480391 +1 0.0000000 +0 1 2 0
C 1.88134333 +1 89.2803972 +1 -90.0000200 +0 1 2 3
C 1.86475062 +1 179.9576631 +1 -89.9972576 +1 1 2 3
C 1.87909147 +1 89.3385872 +1 91.4921764 +1 1 2 3
O 1.14383843 +1 179.9810894 +1 90.0001381 +1 2 1 3
O 1.15030475 +1 179.7261622 +1 -179.9983456 +1 4 1 2
O 1.15232597 +1 179.9361005 +1 -179.9995767 +1 5 1 6
O 1.15056269 +1 179.7055428 +1 179.9998441 +1 6 1 2
I 2.96936657 +1 88.9452629 +1 -179.5424496 +1 1 2 3