ArticleJournal of chemical theory and computation2021
Benchmarking Magnetizabilities with Recent Density Functionals.
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. An erratum has been issued. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
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- Interpreting Ring Currents from Hückel-Guided σ- and π-Electron Delocalization in Small Boron Rings.Molecules (Basel, Switzerland) · 2025Article
- Evaluating Aromaticity in AgChemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Planar Tetracoordinate Oxygen Atoms.Angewandte Chemie (International ed. in English) · 2025Article
- 6,6'-Biindeno[1,2-Chemical science · 2024Article
- Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields.The journal of physical chemistry. B · 2024Article
- Core-electron contributions to the magnetic response of molecules with heavy elements and their significance in aromaticity assessments.Chemical science · 2024Article
- Helical polycyclic hydrocarbons with open-shell singlet ground states and ambipolar redox behaviors.Chemical science · 2024Article
- Understanding Aromaticity in [5]Helicene-Bridged Cyclophanes: A Comprehensive Study.The Journal of organic chemistry · 2024Article
- Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities.The journal of physical chemistry. A · 2023Article
- An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3.The Journal of chemical physics · 2023Article
- Size-Reduced Basis Set Calculation of Accurate Isotropic Nuclear Magnetic Shieldings Using CTOCD-GRRO and GPRO Methods in Amino Acids and Oligopeptides.The journal of physical chemistry. A · 2023Article
- BMolecules (Basel, Switzerland) · 2022Article
- On the JAP Method for the Indirect Determination of Delocalized Currents from Experimental Chemical Shifts.Chemphyschem : a European journal of chemical physics and physical chemistry · 2022Article
- Clustering Analysis, Structure Fingerprint Analysis, and Quantum Chemical Calculations of Compounds from Essential Oils of SunflowerInternational journal of molecular sciences · 2022Article
- How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring*.Angewandte Chemie (International ed. in English) · 2021Article
- Correction to "Benchmarking Magnetizabilities with Recent Density Functionals".Journal of chemical theory and computation · 2021Article
- Spatial Contributions to Nuclear Magnetic Shieldings.The journal of physical chemistry. A · 2021Article
Corrections and comments
- Erratum issued
Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We have assessed the accuracy of the magnetic properties of a set of 51 density functional approximations, including both recently published and already established functionals. The accuracy assessment considers a series of 27 small molecules and is based on comparing the predicted magnetizabilities to literature reference values calculated using coupled-cluster theory with full singles and doubles and perturbative triples [CCSD(T)] employing large basis sets. The most accurate magnetizabilities, defined as the smallest mean absolute error, are obtained with the BHandHLYP functional. Three of the six studied Berkeley functionals and the three range-separated Florida functionals also yield accurate magnetizabilities. Also, some older functionals like CAM-B3LYP, KT1, BHLYP (BHandH), B3LYP, and PBE0 perform rather well. In contrast, unsatisfactory performance is generally obtained with Minnesota functionals, which are therefore not recommended for calculations of magnetically induced current density susceptibilities and related magnetic properties such as magnetizabilities and nuclear magnetic shieldings. We also demonstrate that magnetizabilities can be calculated by numerical integration of magnetizability density; we have implemented this approach as a new feature in the gauge-including magnetically induced current (GIMIC) method. Magnetizabilities can be calculated from magnetically induced current density susceptibilities within this approach even when analytical approaches for magnetizabilities as the second derivative of the energy have not been implemented. The magnetizability density can also be visualized, providing additional information that is not otherwise easily accessible on the spatial origin of magnetizabilities.
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Registered trials
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