Engineering topics

Hamlin, Trevor A.

Publications and source records attributed to Hamlin, Trevor A..

2 records

DOE OSTI2024

Correction: Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance

Correction for ‘Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance’ by Pascal Vermeeren et al. , Phys. Chem. Chem. Phys. , 2022, 24 , 18028–18042, https://doi.org/10.1039/D2CP02234F.

Vermeeren, Pascal↗

DOE OSTI2022

Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance

A hierarchical ab initio benchmark up to CCSDT(Q)/CBS in combination with a DFT performance study reveals meta-hybrid M06-2X functional as the best performing functional for accurately describing pericyclic reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗