Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li–F

Stabilization of methyl anions by first-

Stabilization of methyl anions by first-row substituents. The superiority of diffuse function-augmented basis sets for anion calculations

✍ Günther W. Spitznagel; Timothy Clark; Jayaraman Chandrasekhar; Paul Von Ragué Sc 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 758 KB

The entire set of methyl anions, XCH,, substituted by first-row substituents, Li, BeH, BH2, CH3, NH2, OH, and F, was examined a t various ab initio levels. Diffuse orbital-augmented basis sets, such as 4-31+G and 6-31+~\*, are needed to describe the energies of these anions adequately. Estimates of