## Abstract The performances of the B3LYP density functional in the computation of harmonic and anharmonic frequencies were tested using 14 standard basis sets of double and triple zeta quality for a set of semirigid molecules containing from 4 to 12 atoms. The quality of the results is assessed by
β¦ LIBER β¦
Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules
β Scribed by Tirado-Rives, Julian; Jorgensen, William L.
- Book ID
- 111868419
- Publisher
- American Chemical Society
- Year
- 2008
- Tongue
- English
- Weight
- 186 KB
- Volume
- 4
- Category
- Article
- ISSN
- 1549-9618
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## Abstract Various density functionals are applied to a number of weakly bound intermolecular ΟβΟ chargeβtransfer (CT) complexes. Most functionals, including the recently developed __m__PWPW91 and __m__PW1PW91, grossly underestimate experimental excitation energies; good agreement is obtained only