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ZENODO
Dataset . 2020
License: CC BY
Data sources: Datacite
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ZENODO
Dataset . 2020
License: CC BY
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2020
License: CC BY
Data sources: ZENODO
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SI for QUESTDB: a database of highly-accurate excitation energies for the electronic structure community

Research datakeyboard_double_arrow_right Dataset 29 Nov 2020 English Publisher:Zenodo
Authors: Véril, Mickaël; Scemama, Anthony; Caffarel, Michel; Lipparini, Filippo; Boggio-Pasqua, Martial; Jacquemin, Denis; Loos, Pierre-Francois;

doi: 10.5281/zenodo.4297011 , 10.5281/zenodo.4297012

SI for QUESTDB: a database of highly-accurate excitation energies for the electronic structure community

Abstract

Cartesian coordinates of each molecule (in bohr), Python code associated with the algorithm employed to compute the extrapolated FCI excitation energies and their associated error bars (as well as additional examples for smaller systems), a detailed discussion of each molecule of the QUEST\#5 subset including comparisons with literature data, Excel spreadsheet gathering all benchmark data and additional statistical analyses for various molecular and excitation subsets.

European Research Council (ERC), European Union's Horizon 2020 research and innovation programme, Grant agreement No. 863481

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excitation energies

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download
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
downloads
OpenAIRE UsageCountsDownloads provided by UsageCounts
0
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8
1