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Harmonic Vibrational Frequencies: Scaling Factors for HF, B3LYP, and MP2 Methods in Combination with Correlation Consistent Basis Sets

✍ Scribed by Sinha, Pankaj; Boesch, Scott E.; Gu, Changming; Wheeler, Ralph A.; Wilson, Angela K.


Book ID
120175241
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
32 KB
Volume
108
Category
Article
ISSN
1089-5639

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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