Theoretical studies using the extended effective core potential developed by Hay and Wadt (HW3) with a triply-split valence basis set at Fe and 6-31G(d) at C and H predict dissociation energies, ED,0, for FeCHn+(n= 1,2,3) at the PMP4/HW3TZ, 6-31G(d) level which are in satisfactory agreement with experiment.
A. Veldkamp and G. Frenking, J. Chem. Soc., Chem. Commun., 1992, 118 DOI: 10.1039/C39920000118
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