10.1021/jp201455f.s001 Gavin S. Heverly-Coulson Gavin S. Heverly-Coulson Russell J. Boyd Russell J. Boyd Systematic Study of the Performance of Density Functional Theory Methods for Prediction of Energies and Geometries of Organoselenium Compounds American Chemical Society 2011 basis sets Systematic Study Pople basis sets B 3PW QCISD geometrie method DFT Density Functional Theory Methods organoselenium compounds configuration interaction Organoselenium CompoundsA variety B 3PW level 2011-05-12 00:00:00 Journal contribution https://acs.figshare.com/articles/journal_contribution/Systematic_Study_of_the_Performance_of_Density_Functional_Theory_Methods_for_Prediction_of_Energies_and_Geometries_of_Organoselenium_Compounds/2653672 A variety of density functional theory (DFT) methods are paired with Pople basis sets of varying sizes and evaluated for use with organoselenium compounds. The ability of each method to predict reliable geometries and energies is determined through comparison with quadratic configuration interaction with single and double excitations (QCISD) results. The recommended procedure for accurate prediction of energies and geometries is to use the B3PW91 functional with the 6-311G(2df,p) basis set. The B3PW91/6-31G(d,p) level of theory gives almost identical geometries as larger basis sets, so geometries can be predicted at this level for computational efficiency.