Accuracy
tc(co)5ir
5979 Tc(CO)5I (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.
PM7
Tc(CO)5I
<Tc-C> <><> <><><> <><><> <><><> <Tc-I> GR=PW91D
Tc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.02901000 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.01580518 +1 89.4841817 +1 0.0000000 +0 1 2 0
C 2.01622488 +1 89.4216520 +1 168.8090470 +1 1 2 3
C 1.97995797 +1 94.9511788 +1 95.5999747 +1 1 2 4
C 2.01554907 +1 169.5784928 +1 -179.8649110 +1 1 2 5
I 2.85822300 +1 84.6938554 +1 -84.3353568 +1 1 2 4
O 1.13928285 +1 134.6080790 +1 179.4451972 +1 4 2 1
O 1.14411141 +1 136.5868972 +1 179.8553683 +1 5 2 1
O 1.13932148 +1 134.6889517 +1 -179.5061059 +1 3 2 1
O 1.13878224 +1 134.8820986 +1 179.6598942 +1 2 3 1
O 1.13928615 +1 179.6745523 +1 -178.9019250 +1 6 1 5