Composite ab initio methods are multistep theoretical procedures specifically designed to
obtain highly accurate thermochemical and kinetic data with confident sub‐kcal mol− 1 or …

Molpro is a general purpose quantum chemistry software package with a long development
history. It was originally focused on accurate wavefunction calculations for small molecules …

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 …

The ability to selectively functionalize ubiquitous C–H bonds streamlines the construction of
complex molecular architectures from easily available precursors. Here we report enzyme …

The accuracy of relative spin-state energetics predicted by selected quantum chemistry
methods: coupled cluster theory at the CCSD (T) level, multiconfigurational perturbation …

We present the WCCR10 data set of 10 ligand dissociation energies of large cationic
transition metal complexes for the assessment of approximate exchange–correlation …

The CASPT2+ δMRCI composite approach reported in a companion paper has been
extended and used to provide high-quality reference data for a series of adiabatic spin gaps …

In previous work on the performance of multiconfigurational second-order perturbation
theory (CASPT2) in describing spin state energetics in first-row transition metal systems …

Using the 3rd-order Douglas-Kroll-Hess (DKH3) Hamiltonian, all-electron correlation
consistent basis sets of double-, triple-, and quadruple-zeta quality have been developed for …

The bond dissociation energies of a set of 44 3 d transition metal-containing diatomics are
computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a …