HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations. (2021)
Attributed to:
HIGH END COMPUTING MATERIALS CHEMISTRY CONSORTIUM
funded by
EPSRC
Abstract
No abstract provided
Bibliographic Information
Digital Object Identifier: http://dx.doi.org/10.1063/5.0076010
PubMed Identifier: 34937363
Publication URI: http://europepmc.org/abstract/MED/34937363
Type: Journal Article/Review
Volume: 155
Parent Publication: The Journal of chemical physics
Issue: 23
ISSN: 0021-9606