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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, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. 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 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>
</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, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. 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 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="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, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. 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 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.",
"inLanguage" : "en",
"wordCount": 1019 ,
"wordCount": 1020 ,
"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, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. 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 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: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" />
@ -293,10 +293,10 @@ 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, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene.
</noscript>, 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.
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 5 subsets:</p>
The QUEST dataset of vertical excitations is composed by 7 subsets:</p>
<link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/hugo-easy-gallery.css" />
<div class="box" >
@ -305,7 +305,7 @@ The QUEST dataset of vertical excitations is composed by 5 subsets:</p>
<img itemprop="thumbnail" src="https://lcpq.github.io/QUESTDB_website/img/subsets.png" alt="/img/subsets.png"/>
</div>
<a href="https://lcpq.github.io/QUESTDB_website/img/subsets.png" itemprop="contentUrl"></a>
<figcaption><h4>Composition of each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies</h4>
<figcaption><h4>Composition of each of the seven subsets making up the present QUEST dataset of highly-accurate vertical excitation energies</h4>
</figcaption>
</figure>
</div>