On the proper use of the Bigeleisen–Mayer equation and corrections to it in the calculation of isotopic fractionation equilibrium constants

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

Natural Sciences, Chemistry, Physics +17

General atomic and molecular electronic structure system

Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.2K citations

Natural Sciences, Chemistry, Physics +17

Note on an Approximation Treatment for Many-Electron Systems

CHR. KN. MØLLER, M. S. Plesset · Physical Review · 1934 · 14.6K citations

Natural Sciences, Physics, Quantum Chemistry +11

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

Natural Sciences, Chemistry, Physics +14

An Evaluation of Harmonic Vibrational Frequency Scale Factors

Jeffrey Merrick, Damian Moran, Leo Radom · The Journal of Physical Chemistry A · 2007 · 2.7K citations

Natural Sciences, Chemistry, Physics +17