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Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields

Lookup NU author(s): Josh HortonORCiD, Dr Daniel ColeORCiD

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Author(s): Behara PK, Jang H, Horton JT, Gokey T, Dotson DL, Boothroyd S, Bayly CI, Cole DJ, Wang L-P, Mobley DL

Publication type: Article

Publication status: Published

Journal: Journal of Physical Chemistry B

Year: 2024

Pages: Epub ahead of print

Online publication date: 01/08/2024

Acceptance date: 15/07/2024

Date deposited: 05/08/2024

ISSN (print): 1520-6106

ISSN (electronic): 1520-5207

Publisher: American Chemical Society

URL: https://doi.org/10.1021/acs.jpcb.4c03167

DOI: 10.1021/acs.jpcb.4c03167

ePrints DOI: 10.57711/5h6c-7n86

Data Access Statement: The scripts to download the structure data from QCArchive and the downloaded energy and dipole data are available at https:// github.com/MobleyLab/qm-theory-benchmark/tree/master.

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