ArticleInorganic chemistry2024
Benchmarking Periodic Density Functional Theory Calculations for Spin-State Energies in Spin-Crossover Systems.
Article in Inorganic chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 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
3 citing papers in PubMed.
- A systematic comparison of density functional methods for determining spin-state energy gaps and spin transition temperature of spin crossover complexes.RSC advances · 2026Article
- Combination of density functional theory and calorimetry reveals the microscopic nature of spin state switching in 1D Fe(ii) spin crossover complexes.RSC advances · 2025Article
- Performance of quantum chemistry methods for a benchmark set of spin-state energetics derived from experimental data of 17 transition metal complexes (SSE17).Chemical science · 2024Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Spin energetics is one of the biggest challenges associated with energy calculations for electronic structure methods. The energy differences of the spin states in spin-crossover compounds are very small, making them one of the most difficult systems to calculate. Few methods provide accurate results for calculating these energy differences. In addition, studies have usually focused on calculating energetics of single molecules, while spin-crossover properties are usually experimentally studied in the solid phase. In this paper, we have used periodic boundary conditions employing methods based on density functional theory to calculate the high- and low-spin energy differences for a test case of 20 extended systems. Compounds with different metals and ligands have been selected, and the results indicate that a semiquantitative description of the energy differences can be obtained with the combination of geometry optimization using the PBE functional including many-body dispersion approach and the use of meta-GGA functionals, such as r
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.