Accuracy
tc(co)5i
5978 Tc(CO)5I
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Geometry predicted using PM7
ΔHf: -178.3 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.
I.P.: 5.8 eV, 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
I=5.80 IR=PW91D H=-178.3 HR=PW91D
Tc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.01163163 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.01145455 +1 89.7085400 +1 0.0000000 +0 1 2 0
C 2.01143556 +1 89.6945325 +1 172.0319429 +1 1 2 3
C 1.97741962 +1 94.1419777 +1 93.9703554 +1 1 2 4
C 2.01138409 +1 171.7562300 +1 -179.8094207 +1 1 2 5
I 2.74661577 +1 85.8588128 +1 -86.0477822 +1 1 2 4
O 1.13989400 +1 134.8144359 +1 179.5460380 +1 4 2 1
O 1.14443397 +1 136.7040324 +1 -179.9118149 +1 5 2 1
O 1.13985575 +1 134.8092489 +1 -179.4218343 +1 3 2 1
O 1.13992229 +1 134.8307104 +1 179.4776090 +1 2 3 1
O 1.13978993 +1 179.5685266 +1 -179.3039619 +1 6 1 5