Tests of the DFT Ladder for the Fulminic Acid Challenge.

Ashley M Allen, Laura N Olive Dornshuld, Patricia A Gonzalez Franco, Wesley D Allen, Henry F Schaefer

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Article in Journal of the American Chemical Society, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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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

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3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

Magnetic Blocking in Fluoflavine Radical-Bridged Dilanthanide Complexes.Journal of the American Chemical Society · 2025
Article

4 · The record

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5 · Who and what money

Authors and funding

5 authors.

Ashley M AllenCenter for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, United States.ORCID 0009-0005-0202-801X

Laura N Olive DornshuldCenter for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, United States.ORCID 0000-0003-1874-588X

Patricia A Gonzalez FrancoCenter for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, United States.ORCID 0009-0003-1649-2353

Wesley D AllenCenter for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, United States.ORCID 0000-0002-4288-2297

Henry F SchaeferCenter for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, United States.ORCID 0000-0003-0252-2083

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Properties of the historically pivotal fulminic acid (HCNO) molecule have been computed with a panoply of 473 density functionals of all varieties, providing a snapshot of the performance of contemporary density functional theory (DFT) for a challenging chemical system. Exhaustive tabulations and statistical analyses have been carried out for geometric parameters, vibrational frequencies, barriers to linearity, and the HCN-O dissociation energy. As the DFT ladder is climbed, confusion rather than consensus ensues regarding the details of the distinctive, extremely flat H-C-N bending potential of fulminic acid and whether the equilibrium structure is linear or bent. While high-ranking DFT functionals produce the smallest errors for the HCN + O(

Identifiers

PMID40240074

DOI10.1021/jacs.4c13823

PMCPMC12046562

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