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Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets

✍ Scribed by Marie L. Laury; Matthew J. Carlson; Angela K. Wilson


Book ID
112120282
Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
775 KB
Volume
33
Category
Article
ISSN
0192-8651

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πŸ“œ SIMILAR VOLUMES


Harmonic vibrational frequencies: Scale
✍ Marie L. Laury; Scott E. Boesch; Ian Haken; Pankaj Sinha; Ralph A. Wheeler; Ange πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 221 KB

## Abstract Scale factors for (a) low (<1000 cm^βˆ’1^) and high harmonic vibrational frequencies, (b) thermal contributions to enthalpy and entropy, and (c) zero‐point vibrational energies have been determined for five hybrid functionals (B3P86, B3PW91, PBE1PBE, BH&HLYP, MPW1K), five pure functionals