Accurate Interaction Energies of CO2 with the 20 Naturally Occurring Amino Acids

Abstract

AbstractWe have performed a series of highly accurate calculations between CO2 and the 20 naturally occurring amino acids for the investigation of the attractive noncovalent interactions. Different nucleophilic groups present in the amino acid structures were considered (α‐NH2, COOH, side groups), and the stronger binding sites were identified. A database of accurate reference interactions energies was compiled as computed by explicitly‐correlated coupled‐cluster singles‐and‐doubles, together with perturbative triples extrapolated to the complete‐basis‐set limit. The CCSD(F12)(T)/CBS reference values were used for comparing a variety of popular density functionals with different basis sets. Our results show that most density functionals with the triple‐zeta basis set def2‐TZVPP align with the CCSD(F12)(T)/CBS reference values, but errors range from 0.1 kcal/mol up to 1.0 kcal/mol.