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O24_merged.pdf (8.91 MB)

Dataset of Noncovalent Intermolecular Interaction Energy Curves for 24 Small High-Spin Open-Shell Dimers

preprint
submitted on 12.01.2021, 08:18 and posted on 13.01.2021, 06:58 by Katarzyna Madajczyk, Piotr Zuchowski, Filip Brzęk, Łukasz Rajchel, Dariusz Kędziera, Marcin Modrzejewski, Michał Hapka
We introduce a dataset of 24 interaction energy curves of open-shell noncovalent dimers, referred to as the O24x5 dataset. The dataset consists of high-spin dimers up to eleven atoms selected to assure diversity with respect to interactions types: dispersion, electrostatics and induction. The benchmark interaction energies are obtained at the restricted open-shell CCSD(T) level of theory with complete basis set extrapolation aug-cc-pVQZ--> aug-cc-pV5Z.

Funding

National Science Center Opus10 (2015/19/B/ST4/02707)

Kosciuszko Foundation

History

Email Address of Submitting Author

pzuch@fizyka.umk.pl

Institution

Nicolaus Copernicus University in Torun, Faculty of Physics, Astronomy and Informatics

Country

Poland

ORCID For Submitting Author

0000-0001-9267-3090

Declaration of Conflict of Interest

I declare no conflict of interest