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.
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Veldkamp et al. (1992) studied this question.
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