FT-IR, FT-Raman spectra and ab initio HF, DFT vibrational analysis of p-chlorobenzoic acid

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

Natural Sciences, Chemistry, Physics +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

Natural Sciences, Chemistry, Physics +17

Optimization of equilibrium geometries and transition structures

H. Bernhard Schlegel · Journal of Computational Chemistry · 1982 · 3.9K citations

Natural Sciences, Chemistry, Computational Chemistry +14

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

Natural Sciences, Chemistry, Physics +11

Scaling factors for the prediction of vibrational spectra. I. Benzene molecule

M. Alcolea Palafox · International Journal of Quantum Chemistry · 2000 · 428 citations

Natural Sciences, Chemistry, Physics +14