We present and test a new method for scaling all correlation energy as estimated by Müller–Plesset many-body perturbation theory with popular basis sets. Scale factors that may be useful for future applications are estimated from known bond dissociation energies. We also use scale factors to estimate the barrier heights for two hydrogen-transfer reactions, CH3 + H2⇌ CH4 + H and OH + CH4⇌ H20 + CH3.
|Original language||English (US)|
|Number of pages||8|
|Journal||Journal of the American Chemical Society|
|State||Published - 1986|