Accuracy
Co(III)IS2Cp (GECVEP)
5928 Co(III)IS2Cp (GECVEP)
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Geometry predicted using PM7
ΔHf: -13.3 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.
UHF RELSCF=10 PM7
Co(III)IS2Cp (GECVEP)
H=-13.3 HR=PW91D
S 0.03664250 +1 -0.02554579 +1 0.05372505 +1
Co 2.32250067 +1 0.02488929 +1 0.04224208 +1
S 1.75234489 +1 2.22280017 +1 0.32195477 +1
I 2.18943106 +1 0.40972321 +1 -2.45001371 +1
C 4.06954867 +1 -0.99409050 +1 -0.12723143 +1
C 0.06186933 +1 1.73993465 +1 0.15296311 +1
C -0.83593456 +1 4.01233092 +1 0.11981104 +1
C -0.80534757 +1 4.49114489 +1 1.56939755 +1
C -2.35069994 +1 2.01963863 +1 -0.10903833 +1
C -2.94944415 +1 1.63568231 +1 1.24210275 +1
C 4.17600432 +1 0.06437529 +1 0.84597682 +1
C 3.17868886 +1 -0.18526337 +1 1.88879351 +1
C 2.45508896 +1 -1.36999518 +1 1.53162029 +1
C 2.97561946 +1 -1.86931921 +1 0.26431519 +1
H 0.08970229 +1 4.33711934 +1 -0.42046318 +1
H -1.68660932 +1 4.48145672 +1 -0.42774375 +1
H 0.03079017 +1 4.05236901 +1 2.13268352 +1
H -0.67668900 +1 5.58077634 +1 1.61326785 +1
H -1.72645301 +1 4.24321872 +1 2.10864520 +1
H -2.34898739 +1 1.14057232 +1 -0.80290769 +1
H -2.97689422 +1 2.79697800 +1 -0.60543250 +1
H -3.00819177 +1 2.48821776 +1 1.92782000 +1
H -2.36429133 +1 0.85296637 +1 1.74667135 +1
H -3.96532342 +1 1.23835580 +1 1.11643999 +1
H 4.72362518 +1 -1.14821126 +1 -0.97117123 +1
H 4.92428015 +1 0.83442192 +1 0.87340036 +1
H 3.07847982 +1 0.38079944 +1 2.79603102 +1
H 1.69328710 +1 -1.85213747 +1 2.12109170 +1
H 2.69982584 +1 -2.78875213 +1 -0.21420603 +1
N -0.97246162 +1 2.54037797 +1 0.03847133 +1