Modern dispersion-corrected DFT methods yield more accurate molecular geometries
Modern dispersion-corrected density functional theory (DFT) methods generally yield high accuracy for molecular geometries and noncovalent interactions, as supported by multiple benchmark and structural studies, though exceptions exist for certain intramolecular conformational energies.
The claim asserts that modern dispersion-corrected DFT methods yield more accurate molecular geometries. Papers [0], [2], [4], [7], and [9] explicitly demonstrate the necessity and high accuracy of dispersion corrections (such as D3 and D4) in reproducing benchmark-quality geometries, noncovalent interactions, and structural properties for various molecular systems. Conversely, paper [10] notes that dispersion corrections offer minimal benefit specifically for intramolecular conformational energetics in piperazine derivatives, presenting a localized exception. Overall, the preponderance of recent evidence strongly supports the claim.
Harle J, Cafiero M. Benchmark CCSD(T) and Density Functional Theory Calculations of Biologically Relevant Catecholic Systems.. 2025. https://doi.org/10.1021/acs.jpcb.4c08356
Evaluations against CCSD(T) benchmarks show that dispersion-corrected functionals such as M06-2X-D3 and ωB97XD achieve high accuracy for molecular systems.
Rincón DA, Zaorska E, Malinska M. Conformational Preferences and Benchmarking of Computational Methods for Piperazine-Based Ligands.. 2026. https://doi.org/10.1021/acsomega.5c11368
A benchmark study on piperazine-based ligands found that dispersion corrections offer minimal benefit for intramolecular conformational energetics.
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Li S, Chai JD. Optimization of B97-Type Density Functional Approximation, Global Hybrid, and Range-Separated Hybrid Energy Functionals with the D4 Dispersion Corrections in TAO-DFT.. 2025. https://doi.org/10.1021/acs.jctc.5c01037
Reoptimized functionals incorporating D4 dispersion corrections deliver high accuracy for equilibrium geometries and noncovalent interactions in single-reference systems.
Conradie J. Jahn-Teller Distortions in Pseudo-Octahedral Low-Spin Ni(III) Complexes With O,O or N,N Bidentate Ligands: A DFT Study.. 2026. https://doi.org/10.1002/jcc.70399
Comparative calculations confirm that dispersion-corrected approaches are important for accurately predicting bond lengths and structural preferences in open-shell complexes.
Abbas F, Joudieh N, Abboud H, Chamoun N. Quantum study of dispersion-corrected electronic and optical properties of <i>syn</i>- and <i>anti</i>-B<sub>18</sub>H<sub>22</sub> clusters with/without sulfur doping for tunable optoelectronics.. 2025. https://doi.org/10.1039/d5ra07768k
The inclusion of advanced dispersion correction methods proves essential for accurately predicting molecular geometries and many-body interactions in cluster systems.
Lobsiger S, Kisiel Z, Glick CS, Shields GC, Pate BH, Pérez C. Space filling shapes the interaction networks in mixed pyrrole-benzene trimers and tetramers.. 2026. https://doi.org/10.1038/s42004-026-02027-1
The combination of microwave spectroscopy and dispersion-corrected DFT successfully characterizes the detailed structural preferences and geometries of molecular complexes.
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