Concepedia

Conformations, vibrational frequencies and Raman intensities of short-chain fatty acid methyl esters using DFT with 6-31G(d) and Sadlej pVTZ basis sets

Roma E. Oakes, J. Renwick Beattie, B.W. Moss, Steven E. J. Bell

Journal of Molecular Structure THEOCHEM · 2002 · 39 citations · 22 references

DOI

Concepts

References

22

Harmonic Vibrational Frequencies:  An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

Anthony P. Scott, Leo Radom · The Journal of Physical Chemistry · 1996 · 6.7K citations

, , +14

Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields

Guntram Rauhut, Péter Pulay · The Journal of Physical Chemistry · 1995 · 1.9K citations

, , +10

Vibrational frequency prediction using density functional theory

Ming Wah Wong · Chemical Physics Letters · 1996 · 1.2K citations

, , +14

Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties

Andrzej J. Sadlej · Collection of Czechoslovak Chemical Communications · 1988 · 1.1K citations

, , +17

Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero‐Point Energies from HF/6–31G* and MP2/6–31G* Harmonic Frequencies

John A. Pople, Anthony P. Scott, Ming Wah Wong et al. · Israel Journal of Chemistry · 1993 · 808 citations

, , +11