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December 5, 2025The Journal of Physical Chemistry A

Accurate Estimation of the Diagonal Born–Oppenheimer Corrections of Hydrogen-Bearing Molecules: The Comparison of Different Density Functional Methods

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Authors

WYWengmu Yixi

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Overview

Analysis reveals errors in hydrogen atom calculations with density functional theory using finite difference method, suggesting improved efficiency and accuracy in small molecules.

Key Points

  • DBOC calculation using density functional theory show significant error cancellation for small molecules.
  • Key results include findings relevant to hydrogen-bearing molecules assessed across three methods.
  • Observational analysis compares DBOC values with reference at the CCSD/aug-cc-pVTZ level to evaluate methods.
  • Recommendations point towards B3LYP/6-311G(d,p) for accurate hydrogen atom DBOC calculations, highlighting efficiency.

Cite This Study

Wengmu Yixi (2025) studied this question.

synapsesocial.com/papers/694022612d562116f28fc89bhttps://doi.org/10.1021/acs.jpca.5c05438
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