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

Investigating the Calculation of Anharmonic Vibrational Frequencies Using Force Fields Derived from Density Functional Theory

(2012) Magnus W. D. Hanson-Heine et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An Evaluation of Scaling Factors for Multiparameter Scaling Procedures Based on DFT Force Fields

(2012) Piotr Borowski   JOURNAL OF PHYSICAL CHEMISTRY A

Harmonic vibrational frequencies: Scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets

(2011) Marie L. Laury et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Gas-Phase and Ar-Matrix SQM Scaling Factors for Various DFT Functionals with Basis Sets Including Polarization and Diffuse Functions

(2011) Csaba Fábri et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

(2010) I. M. Alecu et al.   Journal of Chemical Theory and Computation

An effective scaling frequency factor method for scaling of harmonic vibrational frequencies: The use of redundant primitive coordinates

(2010) Piotr Borowski   JOURNAL OF MOLECULAR SPECTROSCOPY

A new, reduced set of scaling factors for both SQM and ESFF calculations

(2009) Piotr Borowski et al.   VIBRATIONAL SPECTROSCOPY

Improvement of scale factors for harmonic vibrational frequency calculations using new polarization functions

(2008) Anibal Sierraalta et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Scaling factors for fundamental vibrational frequencies and zero-point energies obtained from HF, MP2, and DFT/DZP and TZP harmonic frequencies

(2008) S.G. Andrade et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Double-Hybrid Functionals for Thermochemical Kinetics

(2007) Alex Tarnopolsky et al.   JOURNAL OF PHYSICAL CHEMISTRY A