Density functional theory and ab initio study of CH3NC and HNC isomerization

The LSDA, B3LYP, and BLYP have been evaluated as a practical tool for the theoretical study of isomerization reactions on the example of CH3NC → CH3CN and HNC → HCN isomerization. The results are compared with experimental and RHF, MP2, and QCISD(T) computed values. The study was performed by using a variety of basis sets, from small 3–21G to large 6–31l + + G(3df,3pd).