Benchmark Assessment Repository

This page provides links to data files used in benchmark assessments, organised by paper.

All assessments use standard basis sets available from the EMSL basis set exchange, unless explicitly given in the datafile.

Semi-empirical hybrid functional with improved performance in an extensive chemical assessment
T. W. Keal and D. J. Tozer, J. Chem. Phys. 123 121103(1-4) (2005)

BARRIERS	ELECTRIC RESPONSE	EXCITATION ENERGIES
GEOMETRY OPTIMISATIONS	MAGNETIC RESPONSE	THERMOCHEMISTRY

A subset of the this assessment is used in: Phys. Chem. Chem. Phys. 8 558-562 (2006); ibid 8 4543-4549 (2006).

Structural and electronic properties of polyacetylene and polyyne from hybrid and Coulomb-attenuated density functionals
M. J. G. Peach, E. I. Tellgren, P. Salek, T. Helgaker, and D. J. Tozer, J. Phys. Chem. A 111 11930-11935 (2007)

EXCITATION ENERGIES

Excitation Energies in Density Functional Theory: An Evaluation and a Diagnostic Test
M. J. G. Peach, P. Benfield, T. Helgaker, and D. J. Tozer, J. Chem. Phys. 128 044118(1-8) (2008)

EXCITATION ENERGIES