Set of 66 reactions involving first- and second-row closed-shell species.
Statistical analysis of the basis set convergence in conventional B2GP-PLYP calculations for the set of 66 reaction energies (in kcal/mol).a,b
Statistical analysis of the basis set convergence in explicitly correlated B2GP-PLYP-F12 calculations for the set of 66 reaction energies (kcal/mol).a
Summary of the basis sets used in the present work.
Relative timings for the B2GP-PLYP-F12 calculations for some hydrocarbons with up to 14 carbon atoms.a,b
Basis set convergence of the B2GP-PLYP reaction energies with and without the F12 method for a few isogyric and isomerization reactions involving aromatic compounds (ΔE e , at the bottom of the well, in kcal/mol).
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