Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy

Spiekermann, Kevin A.; Pattanaik, Lagnajit; Green, William H.

doi:10.1021/acs.jpca.2c02614

Title: Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy

Journal Article · 21 June 2022 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.2c02614· OSTI ID:1977963

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Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States

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Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0014901

OSTI ID:: 1977963

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 126, Issue 25; ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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