ArticleJournal of chemical theory and computation2021
Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F).
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Chemical tailoring of heteroatom (P, S, Si) doping of COF-PEDOT for adsorption of paracetamol: perspective from DFT studies.RSC advances · 2026Article
- In silico study of the sensing properties of C18, B9N9, and Al9N9 nanorings for diabetes monitoring via indole detection in exhaled breath.Scientific reports · 2025Article
- Can pristine/modified graphene repair N7-methylated guanine lesions? A DFT study.Journal of molecular modeling · 2025Article
- Dactylfungins and Tetralones: Bioactive Metabolites from a Nematode-AssociatedJournal of natural products · 2024Article
- Comparative analysis of the reactivity of anthocyanidins, leucoanthocyanidins, and flavonols using a quantum chemistry approach.Journal of molecular modeling · 2023Article
- When Gold Is Not Enough: Platinum Standard of Quantum Chemistry withJournal of chemical theory and computation · 2022Article
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Authors and funding
2 authors.
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Abstract
Density functionals are often used in ab initio thermochemistry to provide optimized geometries for single-point evaluations at a high level and to supply estimates of anharmonic zero-point energies (ZPEs). Their use is motivated by relatively high accuracy at a modest computational expense, but a thorough assessment of geometry-related error seems to be lacking. We have benchmarked 53 density functionals, focusing on approximations of the first four rungs and on relatively small basis sets for computational efficiency. Optimized geometries of 279 neutral first-row molecules (H, C, N, O, F) are judged by energy penalties relative to the best available geometries, using the composite model ATOMIC/B
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