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<pubDate>Mon, 01 Jan 0001 00:00:00 +0000</pubDate>
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<author>mveril@irsamc.ups-tlse.fr (M. Véril)</author>
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<guid>https://lcpq.github.io/QUESTDB_website/subsets/</guid>
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<description>The QUEST database provides theoretical best estimates (TBEs) for more than 600 highly-accurate excitation energies of various natures (valence, Rydberg, \(n \rightarrow \pi^\star\) , \(\pi \rightarrow \pi^\star\) , singlet, doublet, triplet, charge transfer, and double excitations) for molecules ranging from diatomics to bicyclic molecules (see below). This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatomic structures, etc.</description>
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<description>The QUEST database provides theoretical best estimates (TBEs) for more than 600 highly-accurate excitation energies of various natures (valence, Rydberg, \(n \rightarrow \pi^\star\) , \(\pi \rightarrow \pi^\star\) , singlet, doublet, triplet, charge transfer, and double excitations) for molecules ranging from diatomics to bicyclic compounds (see below). This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatomic structures, etc.</description>
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</item>
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<item>
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<meta name="viewport" content="width=device-width, initial-scale=1.0, maximum-scale=1.0">
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<title>Subsets - QUEST: a database of highly-accurate excitation energies</title>
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<meta name="description" content="The QUEST database provides theoretical best estimates (TBEs) for more than 600 highly-accurate excitation energies of various natures (valence, Rydberg, \(n \rightarrow \pi^\star\) , \(\pi \rightarrow \pi^\star\) , singlet, doublet, triplet, charge transfer, and double excitations) for molecules ranging from diatomics to bicyclic molecules (see below). This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatomic structures, etc.">
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<meta name="description" content="The QUEST database provides theoretical best estimates (TBEs) for more than 600 highly-accurate excitation energies of various natures (valence, Rydberg, \(n \rightarrow \pi^\star\) , \(\pi \rightarrow \pi^\star\) , singlet, doublet, triplet, charge transfer, and double excitations) for molecules ranging from diatomics to bicyclic compounds (see below). This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatomic structures, etc.">
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<meta name="author" content="M. Véril"/><script type="application/ld+json">
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{
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"@context": "http://schema.org",
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@ -57,9 +57,9 @@
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"name" : "M. Véril"
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},
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"headline": "Subsets",
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"description" : "The QUEST database provides theoretical best estimates (TBEs) for more than 600 highly-accurate excitation energies of various natures (valence, Rydberg, \\(n \\rightarrow \\pi^\\star\\) , \\(\\pi \\rightarrow \\pi^\\star\\) , singlet, doublet, triplet, charge transfer, and double excitations) for molecules ranging from diatomics to bicyclic molecules (see below). This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatomic structures, etc.",
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"description" : "The QUEST database provides theoretical best estimates (TBEs) for more than 600 highly-accurate excitation energies of various natures (valence, Rydberg, \\(n \\rightarrow \\pi^\\star\\) , \\(\\pi \\rightarrow \\pi^\\star\\) , singlet, doublet, triplet, charge transfer, and double excitations) for molecules ranging from diatomics to bicyclic compounds (see below). This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatomic structures, etc.",
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"inLanguage" : "en",
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"wordCount": 1020 ,
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"wordCount": 1018 ,
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"datePublished" : "0001-01-01T00:00:00",
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"dateModified" : "0001-01-01T00:00:00",
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"image" : "https:\/\/lcpq.github.io\/QUESTDB_website\/img\/TOC_JPCL.png",
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@ -79,7 +79,7 @@
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</script>
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<meta property="og:title" content="Subsets" />
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<meta property="og:description" content="The QUEST database provides theoretical best estimates (TBEs) for more than 600 highly-accurate excitation energies of various natures (valence, Rydberg, \(n \rightarrow \pi^\star\) , \(\pi \rightarrow \pi^\star\) , singlet, doublet, triplet, charge transfer, and double excitations) for molecules ranging from diatomics to bicyclic molecules (see below). This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatomic structures, etc.">
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<meta property="og:description" content="The QUEST database provides theoretical best estimates (TBEs) for more than 600 highly-accurate excitation energies of various natures (valence, Rydberg, \(n \rightarrow \pi^\star\) , \(\pi \rightarrow \pi^\star\) , singlet, doublet, triplet, charge transfer, and double excitations) for molecules ranging from diatomics to bicyclic compounds (see below). This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatomic structures, etc.">
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<meta property="og:image" content="https://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" />
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<meta property="og:url" content="https://lcpq.github.io/QUESTDB_website/subsets/" />
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<meta property="og:type" content="website" />
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@ -293,7 +293,7 @@ MathJax.Hub.Config({
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<img style="display:inline;vertical-align:middle;" src="https://latex.codecogs.com/gif.latex?\inline&space;%5cpi%20%5crightarrow%20%5cpi%5e%5cstar" title="\pi \rightarrow \pi^\star" />
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</noscript>, singlet, doublet, triplet, charge transfer, and double excitations) for molecules ranging from diatomics to bicyclic molecules (see below).
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</noscript>, singlet, doublet, triplet, charge transfer, and double excitations) for molecules ranging from diatomics to bicyclic compounds (see below).
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This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatomic structures, etc.
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The molecules included in the QUEST dataset have been systematically optimized at the CC3/aug-cc-pVTZ level of theory, except for a very few cases.
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The QUEST dataset of vertical excitations is composed by 7 subsets:</p>
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@ -664,11 +664,20 @@ We further performed high-order CC calculations to ascertain these estimates.</p
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as “safe”, i.e., considered as chemically accurate or within 0.05 eV of the FCI limit for the given geometry and basis set.
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are made with literature data.</p>
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<h3 id="quest6referencesquest236"><a href="https://lcpq.github.io/QUESTDB_website/references#QUEST%236">QUEST#6</a></h3>
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<p>This set provides a series of highly accurate vertical excitation energies for 30 (mild or strong) charge-transfer transitions obtained in 17 compounds (aminobenzonitrile, aniline, azulene, benzonitrile, benzothiadiazole, dimethylaminobenzonitrile, dimethylaniline, dipeptide, $\beta$-dipeptide, hydrogen chloride, nitroaniline, nitrobenzene,
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<p>This set provides a series of highly accurate vertical excitation energies for 30 (mild or strong) charge-transfer transitions obtained in 17 compounds (aminobenzonitrile, aniline, azulene, benzonitrile, benzothiadiazole, dimethylaminobenzonitrile, dimethylaniline, dipeptide, <span class="jsonly">
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\(\beta\)
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</span>
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<noscript>
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<img style="display:inline;vertical-align:middle;" src="https://latex.codecogs.com/gif.latex?\inline&space;%5cbeta" title="\beta" />
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</noscript>-dipeptide, hydrogen chloride, nitroaniline, nitrobenzene,
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nitrodimethylaniline, nitropyridine N-oxide, N-phenylpyrrole, phthalazine, and quinoxaline] computed from CCSDT/cc-pVDZ excitation energies determined corrected by CC3/CCSDT-3 energies obtained with the cc-pVTZ basis with further basis set corrections (up to aug-cc-pVQZ) obtained at the CCSD and CC2 levels.</p>
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<h3 id="quest7referencesquest237"><a href="https://lcpq.github.io/QUESTDB_website/references#QUEST%237">QUEST#7</a></h3>
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<p>The QUEST#7 subset is composed by 91 vertical excitation energies of 10 bicyclic molecules (azulene, benzoxadiazole, benzothiadiazole, diketopyrrolopyrrole, furofuran, phthalazine, pyrrolopyrrole, quinoxaline, tetrathiafulvalene, and thienothiophene).
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In total, we provide aug-cc-pVTZ reference vertical excitation energies for these 91 excited states of these relatively large systems using CC3 and CCSDT.</p>
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We provide aug-cc-pVTZ reference vertical excitation energies for 91 excited states of these relatively large systems using CC3 and CCSDT.</p>
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