Assessment of the DLPNO Binding Energies of Strongly Noncovalent Bonded Atmospheric Molecular Clusters.

ABSTRACT: This work assesses the performance of DLPNO-CCSD(T0), DLPNO-MP2, and density functional theory methods in calculating the binding energies of a representative test set of 45 atmospheric acid-acid, acid-base, and acid-water dimer clusters. The performance of the approximate methods is compared to high level explicitly correlated CCSD(F12*)(T)/complete basis set (CBS) reference calculations. Out of the tested density functionals, ωB97X-D3(BJ) shows the best performance with a mean deviation of 0.09 kcal/mol and a maximum deviation of 0.83 kcal/mol. The RI-CC2/aug-cc-pV(T+d)Z level of theory severely overpredicts the cluster binding energies with a mean deviation of -1.31 kcal/mol and a maximum deviation up to -3.00 kcal/mol. Hence, RI-CC2/aug-cc-pV(T+d)Z should not be utilized for studying a

SUBMITTER: Schmitz G 

PROVIDER: S-EPMC7144154 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature