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.