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Scaling of Rotational Constants

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Submitted:

07 November 2024

Posted:

08 November 2024

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Abstract
This manuscript introduces the concept of scaling factors for rotational constants. These factors are designed to bring computed equilibrium rotational constants closer to experimentally-fitted ground-state-averaged rotational constants. The parameterization of the scaling factors was performed for several levels of theory, namely DF-Dn/def2-mVP (DF=B3LYP,PBE0, n=3(BJ),4, m=S,TZ), PBEh-3c, and r2SCAN-3c. The obtained scaling factors systematically improve the consistency between theoretical and experimental rotational constants.
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Subject: Chemistry and Materials Science  -   Theoretical Chemistry
Copyright: This open access article is published under a Creative Commons CC BY 4.0 license, which permit the free download, distribution, and reuse, provided that the author and preprint are cited in any reuse.
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