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August 26, 2025Open Access

Revisiting Boron Cluster Dihydrogen Bonding: Improved Reference Energies and Benchmark of Localized Coupled Cluster and DFT Methods

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Authors

GSGolokesh Santra

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Overview

Reevaluating reference energies improves understanding of boron clusters' dihydrogen bonds, suggesting better computational methods.

Key Points

  • The re-evaluation of reference energies for dihydrogen bonds achieved very small RMS errors, indicating improved accuracy.
  • Using advanced localized coupled-cluster methods led to consistently lower RMS errors, highlighting effective strategies for modeling dihydrogen bonds.
  • Explicitly correlated methods were outperformed by cost-effective approaches in terms of accuracy versus computational cost.
  • The incorporation of range separation in functionals showed significant enhancement in performance for hybrid methods.

Cite This Study

Golokesh Santra (2025) studied this question.

synapsesocial.com/papers/68af63e9ad7bf08b1eae4898https://doi.org/10.26434/chemrxiv-2025-sxgk7-v2
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