ArticleJournal of chemical theory and computation2025
Another Angle on Benchmarking Noncovalent Interactions.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 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
6 citing papers in PubMed.
- Intermolecular Interactions of Large Systems: Boron Nitrides, Acenes, and Coronenes.The journal of physical chemistry. A · 2026Article
- Benchmarking Nanoscale Noncovalent Complexes at the Two-Hundred-Atom Scale with Converged Local CCSD(T).The journal of physical chemistry. A · 2026Article
- The Nodal Structure of π-Orbitals Is Mapped in the Interaction Energy of π-Stacked Acene Dimers.Journal of the American Chemical Society · 2026Article
- Influence of Dimerization on Aromaticity in Benzene and Heteroaromatic Rings.The Journal of organic chemistry · 2026Article
- Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions.Nature communications · 2025Article
- Multi-Level Coupled-Cluster Description of Crystal Lattice Energies.Journal of chemical theory and computation · 2025Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
For noncovalent interactions, the CCSD(T)-coupled cluster method is widely regarded as the "gold standard". With localized orbital approximations, benchmarks for ever larger complexes are being published, yet FN-DMC (fixed-node quantum Monte Carlo) intermolecular interaction energies diverge to a progressively larger degree from CCSD(T) as the system size grows, particularly when π-stacking is involved. Unfortunately, post-CCSD(T) methods like CCSDT(Q) are cost-prohibitive, which requires us to consider alternative means of estimating post-CCSD(T) contributions. In this work, we take a step back by considering the evolution of the correlation energy with respect to the number of subunits for such π-stacked sequences as acene dimers and alkadiene dimers. We show it to be almost perfectly linear and propose the slope of the line as a probe for the behavior of a given electron correlation method. By going further into the coupled cluster expansion and comparing with CCSDT(Q) results for benzene and naphthalene dimers, we show that CCSD(T) does slightly overbind but not as strongly as suggested by the FN-DMC results.
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.