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Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation

✍ Scribed by Barone, Vincenzo


Book ID
118748904
Publisher
American Institute of Physics
Year
2004
Tongue
English
Weight
355 KB
Volume
120
Category
Article
ISSN
0021-9606

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Vibrational computations beyond the harm
✍ Philippe Carbonniere; Tecla Lucca; Claude Pouchan; Nadia Rega; Vincenzo Barone πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 173 KB

## 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