Barrier heights, reaction energies and bond dissociation energies for RH + HO₂ reactions with coupled-cluster theory, density functional theory and diffusion quantum Monte Carlo methods

Abstract

MADs of different electronic structure methods on barrier heights, reaction energies and bond dissociation energies for RH + HO₂ reactions.

A comprehensive benchmark investigation of quantum chemical methods for carbocations

Abstract

We present an extensive evaluation of density functionals and other electronic structure methods as well as basis sets for carbocations using the CARBO33 benchmark set.

Spin-scaled double hybrids with long-range correction solve the TD-DFT overestimation problem in BODIPY dyes: benchmarking and experimental validation

Abstract

Via benchmarking and experimental cross-validation on newly synthesised systems, we identify robust TD-DFT methods that overcome the notorious overestimation trend in BODIPY dyes, thereby aiding in the reliable prediction of future BODIPYs.

Assessing the accuracy of DFT functionals and ab initio methods for the description of multireference verdazyl radical crystalline interactions

Abstract

This article finds the Minnesota functionals the top performing for the calculation of interaction energies in verdazyl radical crystals. Other functionals are assessed, resulting in accurate approaches for high throughput calculations.

Correction: Accurate predictions of the electronic excited states of BODIPY based dye sensitizers using spin-component-scaled double-hybrid functionals: a TD-DFT benchmark study