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Testing the ONIOM G2R3 model against donor–acceptor dissociation energies of group 13–15 complexes: Accuracy comparable to CCSD(T)/aug‐CC‐pVTZ at a fraction of the resource cost

The ability of the composite three‐layer ONIOM G2R3 (OG2R3) method to match experimental dissociation energies for group 13–15 donor–acceptor complexes was examined for a database of 34 complexes. The composite approach provides energies that agree reasonably with experiment, performing nearly as well as both the CCSD(T)/aug‐CC‐pVTZ and CCSD(T)/6‐311+G(2df, 2p) models for small molecules and nearly as well as the latter for slightly larger ones. Broadly, all three models exhibit average absolute errors of ∼3 kcal mol−1, and root mean square errors of ∼4 kcal mol−1. The average signed error suggest that the OG2R3 approach systematically underbinds by ∼2.3 kcal mol−1; if this is used as a general correction, the approach performs as well or better than the pure CCSD(T) models. However, the OG2R3 model can be applied to molecules too large to be studied by the other CCSD(T) methods, as it requires only a fraction of the time and computer resources. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011