ArticleMolecules (Basel, Switzerland)2021
A Statistically Supported Antioxidant Activity DFT Benchmark-The Effects of Hartree-Fock Exchange and Basis Set Selection on Accuracy and Resources Uptake.
Article in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
18 citing papers in PubMed.
- Computational investigation of antioxidant activities and mechanisms of catechol analogues through a DFT study.Journal of computer-aided molecular design · 2026Article
- A Theoretical Prediction of the Antioxidant and Electronic Properties of Epicatechin, Procyanidin B2, Procyanidin, C1 and Cinnamtannin A2.Molecules (Basel, Switzerland) · 2026Article
- The Formation of Covalent Linkages in Lignocellulosic Biomass via the Oxocarbenium Intermediate.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- Antioxidant activity at the molecular level: exploring ways of action and computational tools to investigate them.Chemical science · 2025Review
- Determination of the Inhibitory Potential of Chalcones on Myeloperoxidase Enzyme Activity: In vitro and Molecular Docking Studies.Cell biochemistry and biophysics · 2025Article
- Insights into Binding Mechanisms of Potential Inhibitors Targeting PCSK9 Protein via Molecular Dynamics Simulation and Free Energy Calculation.Molecules (Basel, Switzerland) · 2025Article
- Correlation of physicochemical properties with antioxidant activity in phenol and thiophenol analogues.Scientific reports · 2025Article
- Computer-aided design of caffeic acid derivatives: free radical scavenging activity and reaction force.Journal of molecular modeling · 2024Article
- Theoretical Insight into Antioxidant Mechanism of Caffeic Acid Against Hydroperoxyl Radicals in Aqueous Medium at Different pH-Thermodynamic and Kinetic Aspects.International journal of molecular sciences · 2024Article
- Unveiling the Antioxidative Potential of Galangin: Complete and Detailed Mechanistic Insights through Density Functional Theory Studies.The Journal of organic chemistry · 2024Article
- Theoretical Insights into the Oxidative Stress-Relieving Properties of Pinocembrin─An Isolated Flavonoid from Honey and Propolis.The journal of physical chemistry. B · 2023Article
- Synthesis, DFT Study, and In Vitro Evaluation of Antioxidant Properties and Cytotoxic and Cytoprotective Effects of New Hydrazones on SH-SY5Y Neuroblastoma Cell Lines.Pharmaceuticals (Basel, Switzerland) · 2023Article
- To Prevent Oxidative Stress, What about Protoporphyrin IX, Biliverdin, and Bilirubin?Antioxidants (Basel, Switzerland) · 2023Article
- The Contribution of Theoretical Prediction Studies to the Antioxidant Activity Assessment of the Bioactive Secoiridoids Encountered in Olive Tree Products and By-Products.Molecules (Basel, Switzerland) · 2023Review
- The eight structures of caffeic acid: a jet-cooled laser ablated rotational study.RSC advances · 2022Article
- Effect-Directed Profiling of Strawberry Varieties and Breeding Materials via Planar Chromatography and Chemometrics.Molecules (Basel, Switzerland) · 2022Article
- Current Trends in Computational Quantum Chemistry Studies on Antioxidant Radical Scavenging Activity.Journal of chemical information and modeling · 2022Review
- Analytical and Theoretical Studies of Antioxidant Properties of Chosen Anthocyanins; A Structure-Dependent Relationships.International journal of molecular sciences · 2022Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
Abstract
Polyphenolic compounds are now widely studied using computational chemistry approaches, the most popular of which is Density Functional Theory. To ease this process, it is critical to identify the optimal level of theory in terms of both accuracy and resource usage-a challenge we tackle in this study. Eleven DFT functionals with varied Hartree-Fock exchange values, both global and range-separated hybrids, were combined with 14 differently augmented basis sets to calculate the reactivity indices of caffeic acid, a phenolic acid representative, and compare them to experimental data or a high-level of theory outcome. Aside from the main course, a validation of the widely used Janak's theorem in the establishment of vertical ionization potential and vertical electron affinity was evaluated. To investigate what influences the values of the properties under consideration, linear regression models were developed and thoroughly discussed. The results were utilized to compute the scores, which let us determine the best and worst combinations and make broad suggestions on the final option. The study demonstrates that M06-2X/6-311G(d,p) is the best fit for such research, and, curiously, it is not necessarily essential to include a diffuse function to produce satisfactory results.
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.