Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactionsand its Use to Test Theoretical Methods

A benchmark database of forward and reverse barrier heights (BH) for 19 non-hydrogen- transfer reactions (NHT) has been developed by using W1 calculations, and it is called the NHTBH38/04 database.¹ 29 DFT methods and 6 wave function theory (WFT) methods have been tested against the new database.

From the following links, you can get all information for this new NHT38/04 database.

∙ QCISD/MG3 Geometries for NHTBH38/04: this is a tar file of Gaussian03 inputs for all reactants, products, and transition states in the NHT38/04 database.

∙ NHTBH38/04 Database: from this link, you can obtain the best estimates for the barrier heights in the NHTBH38/04 database.

∙ Raw Energies: from this link, you can obtain the raw energies for the NHTBH38/04 database calculated by 29 DFT methods and 6 WFT methods.

∙ Barrier Heights By DFT: from this link, you can obtain the barrier heights for the NHTBH38/04 database calculated by 29 DFT methods and 6 WFT methods with MG3S basis set.

∙ Mean Errors for NHTBH38/04: from this link, you can obtain the mean errors for the NHTBH38/04 database by 29 DFT methods and 6 WFT methods.

∙ Mean Errors for HTBH38/04 and NHTBH38/04: from this link, you can obtain the mean errors for the HTBH38/04² and NHTBH38/04 databases by 29 DFT methods and 6 WFT methods.

(1) Zhao, Y.; González-García, N.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 2012.

(2) Zhao, Y.; Lynch, B. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2005, 7, 43.