Evidence map›Paper›PMID 35277513›Full record

ArticleScientific data2022

VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces.

Lina Zhang, Shuang Zhang, Alec Owens, Sergei N Yurchenko, Pavlo O Dral

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Scientific data, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.

0numbers the graph read from it
0cells of the map it votes in
4citing 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

4 citing papers in PubMed.

  1. Article
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  3. Article
  4. Review
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.

Lina ZhangState Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Department of Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.ORCID http://orcid.org/0000-0002-4202-1067
Shuang ZhangState Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Department of Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.ORCID http://orcid.org/0000-0002-1422-7295
Alec OwensDepartment of Physics and Astronomy, University College London, Gower Street, WC1E 6BT, London, United Kingdom. alec.owens.13@ucl.ac.uk.
Sergei N YurchenkoDepartment of Physics and Astronomy, University College London, Gower Street, WC1E 6BT, London, United Kingdom.
Pavlo O DralState Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Department of Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China. dral@xmu.edu.cn.ORCID http://orcid.org/0000-0002-2975-9876

Funding

National Natural Science Foundation of China (National Science Foundation of China) 22003051RCUK | Science and Technology Facilities Council (STFC) ST/R000476/1
6 · The paper itself

Abstract

High-level ab initio quantum chemical (QC) molecular potential energy surfaces (PESs) are crucial for accurately simulating molecular rotation-vibration spectra. Machine learning (ML) can help alleviate the cost of constructing such PESs, but requires access to the original ab initio PES data, namely potential energies computed on high-density grids of nuclear geometries. In this work, we present a new structured PES database called VIB5, which contains high-quality ab initio data on 5 small polyatomic molecules of astrophysical significance (CH

Identifiers

PMID35277513
PMCPMC8917215

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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.