Title

Erratum: S66: A Well-Balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures (Journal of Chemical Theory and Computation (2011) 7:8 (2427-2438) 10.1021/ct2002946)

Department

Department of Chemistry

Document Type

Article

Publication Date

3-10-2014

Abstract

Summary Recently, we have discovered an error in our paper “S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures” (J. Chem. Theory Comput.2011, 7, 2427–2438) which we would like to correct here. The results from one of the methods tested, corrected MP2 (MP2C), were processed incorrectly. Correcting this mistake makes MP2C results much better: the RMSE in the S66 data set drops to 0.13 kcal/mol (the previously reported erroneous value was 0.71 kcal/mol). This results moves MP2C among the best methods we have tested (it ranks second after the more expensive SCS-MI-CCSD, which has an RMSE of 0.08 kcal/mol). We sincerely apologize to the authors of MP2C as well as to others who might have been affected by this mistake.

Comments

DOI: 10.1021/ct5000692

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