title: How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?
abstract: Static electronic dipole polarizabilities for 135 molecules are calculated using second-order Møller-Plesset perturbation theory and six density functionals recently recommended for polarizabilities. Comparison is made with the best gas-phase experimental data. The lowest mean absolute percent deviations from the best experimental values for all 135 molecules are 3.03% and 3.08% for the LC-τHCTH and M11 functionals, respectively. Excluding the eight extreme outliers for which the experimental values are almost certainly in error, the mean absolute percent deviation for the remaining 127 molecules drops to 2.42% and 2.48% for the LC-τHCTH and M11 functionals, respectively. Detailed comparison enables us to identify 32 molecules for which the discrepancy between the calculated and experimental values warrants further investigation.
authors.affiliation: Department of Chemistry, University of New Brunswick, Fredericton, New Brunswick E3B 5A3, Canada.
authors.forename: Ajit J
authors.initials: AJ
authors.lastname: Thakkar
authors.affiliation: Department of Chemistry, University of New Brunswick, Fredericton, New Brunswick E3B 5A3, Canada.
authors.forename: Taozhe
authors.initials: T
authors.lastname: Wu