An ab initio study of VC: a comparison of different levels of theory including density functional methods

A comparison is made of various ab initio methods, including density functional methods for the 2Δ and 2Σ states of VC. The calculations confirm that the ground state of VC is the 2Δ state. A 2Π state is not well described by a single configuration. The bond length in the 2Δ state is 1.65 Å, the dissociation energy 2.9 eV, and the harmonic vibrational frequency is about 733 cm−1. The B3LYP predictions are good, but not as good as found for TiC and CrC.