XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal energetics with unprecedented accuracy

Price, Alastair J. A.Otero-de-la-Roza, AlbertoJohnson, Erin R.2025-04-172025-04-172022-12-15Chem. Sci. 14, 1252-1262 (2023)https://hdl.handle.net/10222/85026This document is the unedited Author's version of a Submitted Work that was subsequently accepted for publication in Chem. Sci., copyright Royal Society of Chemistry after peer review. To access the final edited and published work see https://doi.org/10.1039/D2SC05997EXDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal energetics with unprecedented accuracy