Evidence map›Paper›PMID 36857713›Full record

ArticlePhysical chemistry chemical physics : PCCP2023

Benchmarking quantum chemical methods for accurate gas-phase structure predictions of carbonyl compounds: the case of ethyl butyrate.

Lilian W Sutikdja, Ha Vinh Lam Nguyen, Dragan Jelisavac, Wolfgang Stahl, Halima Mouhib

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Physical chemistry chemical physics : PCCP, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing 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

1 citing paper in PubMed.

  1. Article
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

5 authors.

Lilian W SutikdjaInstitute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, D-52074, Aachen, Germany.
Ha Vinh Lam NguyenUniv Paris Est Creteil and Université Paris Cité, CNRS, LISA, F-94010, Créteil, France. lam.nguyen@lisa.ipsl.fr.ORCID http://orcid.org/0000-0002-5493-8905
Dragan JelisavacInstitute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, D-52074, Aachen, Germany.
Wolfgang StahlInstitute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, D-52074, Aachen, Germany.
Halima MouhibDepartment of Computer Science, VU Bioinformatics, Vrije Universiteit Amsterdam, De Boelelaan 1111, 1081 HV, Amsterdam, The Netherlands. h.mouhib@vu.nl.ORCID http://orcid.org/0000-0001-5031-3468

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

High-resolution spectroscopy techniques play a pivotal role to validate and efficiently benchmark available methods from quantum chemistry. In this work, we analyzed the microwave spectrum of ethyl butyrate within the scope of a systematic investigation to benchmark state-of-the-art exchange-correlation functionals and

Identifiers

PMID36857713
PMCPMC10015624

What OpenQuestion holds

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Registered trials

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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.