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Hydrogen Bonds01:04

Hydrogen Bonds

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A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
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Hydrogen Bonds

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Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
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Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....
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Overview of Valence Bond Theory
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Valence Bond Theory02:42

Valence Bond Theory

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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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The vibrational frequency of a bond is directly proportional to its bond strength. As a result, stronger bonds vibrate at higher frequencies, while weaker bonds vibrate at lower frequencies. The stretching vibration of the strong O–H bond in alcohols and phenols (very dilute solution or gas phase) appears as a sharp peak at 3600–3650 cm−1.
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  3. Hydrogen Bond Benchmark: Focal-point Analysis And Assessment Of Dft Functionals.
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  3. Hydrogen Bond Benchmark: Focal-point Analysis And Assessment Of Dft Functionals.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Hydrogen Bond Benchmark: Focal-Point Analysis and Assessment of DFT Functionals.

Erica C Mitchell1, Lucas Azevedo Santos2, Pascal Vermeeren2

  • 1Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia, USA.

Journal of Computational Chemistry
|November 8, 2025

View abstract on PubMed

Summary
This summary is machine-generated.

This study benchmarks density functional approximations for hydrogen bonds. The meta-hybrid M06-2X and dispersion-corrected GGAs BLYP-D3(BJ)/BLYP-D4 show excellent performance for hydrogen bonding interactions.

Keywords:
coupled cluster theorydensity functional theoryfocal‐point analysishydrogen bond benchmarks

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Accurate description of hydrogen bonds is crucial in chemistry and biology.
  • Density functional approximations (DFAs) are widely used but their performance varies.
  • A systematic benchmark is needed to guide the selection of appropriate DFAs.

Purpose of the Study:

  • To systematically evaluate the performance of 60 density functionals for hydrogen bond description.
  • To identify the best-performing functionals for various systems, from small complexes to larger molecules.
  • To provide reference data for future computational studies involving hydrogen bonds.

Main Methods:

  • Hierarchical, convergent ab initio benchmark study.
  • Focal point analyses (FPA) extrapolated to the ab initio limit using high-level wave function methods (up to CCSDT(Q) and CCSD(T)).
  • Evaluation of 60 density functionals, including dispersion-corrected variants, against accurate reference data.

    • Main Results:

    • The meta-hybrid M06-2X demonstrated the best overall performance for hydrogen bond energies and geometries.
    • Dispersion-corrected GGAs, BLYP-D3(BJ) and BLYP-D4, also provided accurate results and are cost-effective.
    • FPA hydrogen-bond energies were converged to within a few tenths of a kcal mol⁻¹.

    Conclusions:

    • M06-2X is recommended as a top-performing functional for hydrogen bond studies.
    • BLYP-D3(BJ) and BLYP-D4 offer accurate and efficient alternatives for large-scale calculations.
    • This benchmark provides valuable guidance for selecting DFAs in computational chemistry research.