The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

Double hybrid density functional theory arguably sits on the seamline between wavefunction
methods and DFT: it represents a special case of Rung 5 on the “Jacob's Ladder” of John P …

The Reaction Mechanism Generator (RMG) database for chemical property prediction is
presented. The RMG database consists of curated datasets and estimators for accurately …

We have obtained uniform frequency scaling factors λharm (for harmonic frequencies), λfund
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …

A mediated electrosynthetic method has been developed for selective benzylic oxidation of
methylarenes. Phthalimide-N-oxyl (PINO) radical generated by proton-coupled …

The current state of the art in wavefunction-based electronic structure methods is illustrated
via discussions of the most important effects incorporated into a selection of high-accuracy …

The last three decades have seen dramatic progress in the development and application of
ab initio quantum chemical methods. The binding energies and thermodynamic properties of …

We show that the purely first-principles Weizmann-4 (W4) computational thermochemistry
method developed in our group can reproduce available Active Thermochemical Tables …

Two modifications of Gaussian-4 (G4) theory [LA Curtiss et al, J. Chem. Phys. 126, 084108
(2007)] are presented in which second-and third-order perturbation theories are used in …

The leading cause of error in standard coupled cluster theory calculations of thermodynamic
properties such as atomization energies and heats of formation originates with the truncation …