Evidence map›Paper›PMID 41973248›Full record

ArticleJournal of molecular modeling2026

Interaction energy decomposition methods: comparison and application to covalent interaction assessment.

Edyta Dyguda-Kazimierowicz, Paweł Kędzierski, W Andrzej Sokalski

Abstract read
PubMed Publisher
In one paragraph

Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

0numbers the graph read from it
0cells of the map it votes in
0citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

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.

2 · The registry

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.

3 · Its place in the literature

Who cites it

0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

3 authors.

Edyta Dyguda-KazimierowiczInstitute of Advanced Materials, Department of Chemistry, Wrocław University of Science and Technology, Wyb. Wyspiańskiego 27, Wrocław, 50-370, Poland. Edyta.Dyguda@pwr.edu.pl.
Paweł KędzierskiInstitute of Advanced Materials, Department of Chemistry, Wrocław University of Science and Technology, Wyb. Wyspiańskiego 27, Wrocław, 50-370, Poland.
W Andrzej SokalskiInstitute of Advanced Materials, Department of Chemistry, Wrocław University of Science and Technology, Wyb. Wyspiańskiego 27, Wrocław, 50-370, Poland.

Funding

National Science Centre, Poland Grant No. 2023/49/B/ST4/04326
6 · The paper itself

Abstract

contextSince various interaction energy partitioning schemes yield different, basis-set-dependent components, we have analyzed several of them here using a wide range of even-tempered regularized basis sets reaching the Hartree-Fock limit. These results were subsequently compared with benchmark data generated by Symmetry-Adapted Perturbation Theory (SAPT). Our findings regarding the controversial polarization or charge-transfer term equivalents indicate that the delocalization

methodsSAPT calculations were performed using the MOLPRO package, whereas the HVPT, RVS, Kitaura-Morokuma, and LMOEDA results were generated using GAMESS (US). The ALMO interaction energy components were obtained using the Q-Chem software. Exponents for the s-type even-tempered regularized basis sets were generated according to the Schmidt-Ruedenberg scheme.

Indexed as

Hartree-Fock limitInteraction energy partitioningQuantitative measure of covalencySAPT

Identifiers

PMID41973248

What OpenQuestion holds

Textmetadata
Read underepoch 390

Registered trials

None linked

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.