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index.xml
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@ -32,7 +32,7 @@
<pubDate>Mon, 01 Jan 0001 00:00:00 +0000</pubDate>
<author>mveril@irsamc.ups-tlse.fr (M. Véril)</author>
<guid>https://lcpq.github.io/QUESTDB_website/subsets/</guid>
<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>
<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>
</item>
<item>

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subsets/index.html
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@ -8,7 +8,7 @@
<meta name="viewport" content="width=device-width, initial-scale=1.0, maximum-scale=1.0">
<title>Subsets - QUEST: a database of highly-accurate excitation energies</title>
<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.">
<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.">
<meta name="author" content="M. Véril"/><script type="application/ld+json">
{
"@context": "http://schema.org",
@ -57,9 +57,9 @@
"name" : "M. Véril"
},
"headline": "Subsets",
"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" : "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.",
"inLanguage" : "en",
"wordCount": 1020 ,
"wordCount": 1018 ,
"datePublished" : "0001-01-01T00:00:00",
"dateModified" : "0001-01-01T00:00:00",
"image" : "https:\/\/lcpq.github.io\/QUESTDB_website\/img\/TOC_JPCL.png",
@ -79,7 +79,7 @@
</script>
<meta property="og:title" content="Subsets" />
<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.">
<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.">
<meta property="og:image" content="https://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" />
<meta property="og:url" content="https://lcpq.github.io/QUESTDB_website/subsets/" />
<meta property="og:type" content="website" />
@ -293,7 +293,7 @@ MathJax.Hub.Config({
<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" />
</noscript>, singlet, doublet, triplet, charge transfer, and double excitations) for molecules ranging from diatomics to bicyclic molecules (see below).
</noscript>, 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.
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.
The QUEST dataset of vertical excitations is composed by 7 subsets:</p>
@ -664,11 +664,20 @@ We further performed high-order CC calculations to ascertain these estimates.</p
as &ldquo;safe&rdquo;, i.e., considered as chemically accurate or within 0.05 eV of the FCI limit for the given geometry and basis set.
are made with literature data.</p>
<h3 id="quest6referencesquest236"><a href="https://lcpq.github.io/QUESTDB_website/references#QUEST%236">QUEST#6</a></h3>
<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,
<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">
\(\beta\)
</span>
<noscript>
<img style="display:inline;vertical-align:middle;" src="https://latex.codecogs.com/gif.latex?\inline&space;%5cbeta" title="\beta" />
</noscript>-dipeptide, hydrogen chloride, nitroaniline, nitrobenzene,
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>
<h3 id="quest7referencesquest237"><a href="https://lcpq.github.io/QUESTDB_website/references#QUEST%237">QUEST#7</a></h3>
<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).
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>
We provide aug-cc-pVTZ reference vertical excitation energies for 91 excited states of these relatively large systems using CC3 and CCSDT.</p>
<div class="box" >