Department of Chemistry Durham University South Road Durham DH1 3LE UK
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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 assessmentT. W. Keal and D. J. Tozer, J. Chem. Phys. 123 121103(1-4) (2005)
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 functionalsM. 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 TestM. J. G. Peach, P. Benfield, T. Helgaker, and D. J. Tozer, J. Chem. Phys. 128 044118(1-8) (2008)
