Abstract
AbstractA simple composite scheme is presented and benchmarked against the 38 reactions in Truhlar's HTBH38/08 and NHTBH38/08 databases. Mean unsigned deviation (MUD) for the complete set of 68 independent barriers is 0.40 kcal mol−1, compared to 1.31 kcal mol−1for G4 and 1.62 kcal mol−1for the M06‐2X‐D3 method. The MUD of the new scheme on the barriers in the DBH24/08 subset (12 out of the 38 reactions in the other sets) is 0.27 kcal mol−1, better than that obtained at the expensive CCSD(T,full)/aug‐cc‐pCV(T+d)Z level (0.46 kcal mol−1) and comparable to the most exact (and costly) Wn calculations (MUD = 0.14 kcal mol−1). The method was further tested against a subset of reactions, for which the geometry and energies of all species were determined at the much more demanding CCSD(T)‐F12//pVQZ‐F12 level. The SVECV‐f12 procedure on this database results in RMSE and MUD values of only 0.21 and 0.16 kcal mol−1.
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