High-level theoretical study of the evolution of abundances and interconversion of glycine conformers

Liu Fan, Yu Jing, Huang Yan-Ru^†

(color online) Influences of diffusion functions on the change in relative energy for conformers with (IIn and VIIp) and without (IVn and VIp) intramolecular H-bond at HF and MP2 theory levels. δ(Δ HF/aug-cc-pVDZ) = Δ E Δ HF / aug − cc − pVDZ − Δ E Δ HF / cc − pVDZ , δ(+ MP2/aug-cc-pVDZ) = Δ E + MP 2 / aug − cc − pVDZ − Δ E + MP 2 / cc − pVDZ .