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scemama 2020-11-24 23:21:02 +00:00
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46
404.html
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@ -14,14 +14,14 @@
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"name": "QUEST: a database of highly-accurate excitation energies",
"url": "\/"
"url": "http:\/\/lcpq.github.io\/QUESTDB_website\/"
}
</script><script type="application/ld+json">
{
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"@type": "Organization",
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"url": "\/"
"url": "http:\/\/lcpq.github.io\/QUESTDB_website\/"
@ -30,21 +30,21 @@
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<meta property="og:url" content="/404.html" />
<meta property="og:image" content="http://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" />
<meta property="og:url" content="http://lcpq.github.io/QUESTDB_website/404.html" />
<meta property="og:type" content="website" />
<meta property="og:site_name" content="QUEST: a database of highly-accurate excitation energies" />
<meta name="twitter:title" content="404 Page not found" />
<meta name="twitter:image" content="/img/TOC_JPCL.png" />
<meta name="twitter:image" content="http://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" />
<meta name="twitter:card" content="summary" />
<meta name="twitter:site" content="@LCPQ_UMR5626" />
<meta name="twitter:creator" content="@LCPQ_UMR5626" />
<meta name="generator" content="Hugo 0.78.2" />
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@ -60,12 +60,12 @@ MathJax.Hub.Config({
});
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<script src="https://cdn.plot.ly/plotly-latest.min.js"></script>
<script src="/js/MathJaxUtils.js"></script>
<script src="/js/MathJaxPolyfill.js"></script>
<script src="http://lcpq.github.io/QUESTDB_website/js/MathJaxUtils.js"></script>
<script src="http://lcpq.github.io/QUESTDB_website/js/MathJaxPolyfill.js"></script>
<script type="text/javascript" async
src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.7/MathJax.js?config=TeX-MML-AM_CHTML" onload="MathJaxPolyfillInit()">
</script>
<script src="/js/pubUtils.js"></script>
<script src="http://lcpq.github.io/QUESTDB_website/js/pubUtils.js"></script>
<script src="https://unpkg.com/simple-statistics@7.0.2/dist/simple-statistics.min.js"></script>
<script src="https://cdn.jsdelivr.net/npm/bowser@2.5.3/es5.min.js"></script>
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@ -82,7 +82,7 @@ MathJax.Hub.Config({
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</button>
<a class="navbar-brand" href="/">QUEST: a database of highly-accurate excitation energies</a>
<a class="navbar-brand" href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
</div>
<div class="collapse navbar-collapse" id="main-navbar">
@ -90,37 +90,37 @@ MathJax.Hub.Config({
<li>
<a title="Home" href="/">Home</a>
<a title="Home" href="http://lcpq.github.io/QUESTDB_website/">Home</a>
</li>
<li>
<a title="Subsets" href="/subsets">Subsets</a>
<a title="Subsets" href="http://lcpq.github.io/QUESTDB_website/subsets">Subsets</a>
</li>
<li>
<a title="Dataset" href="/dataset">Dataset</a>
<a title="Dataset" href="http://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
</li>
<li>
<a title="Publications" href="/publications">Publications</a>
<a title="Publications" href="http://lcpq.github.io/QUESTDB_website/publications">Publications</a>
</li>
<li>
<a title="About" href="/about">About</a>
<a title="About" href="http://lcpq.github.io/QUESTDB_website/about">About</a>
</li>
<li>
<a title="Funding" href="/funding">Funding</a>
<a title="Funding" href="http://lcpq.github.io/QUESTDB_website/funding">Funding</a>
</li>
@ -169,8 +169,8 @@ MathJax.Hub.Config({
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<a title="QUEST: a database of highly-accurate excitation energies" href="/">
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<a title="QUEST: a database of highly-accurate excitation energies" href="http://lcpq.github.io/QUESTDB_website/">
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@ -255,7 +255,7 @@ MathJax.Hub.Config({
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70
about/index.html
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@ -17,14 +17,14 @@ QUEST is a collaborative project involving:
"@type": "WebSite",
"name": "QUEST: a database of highly-accurate excitation energies",
"url": "\/"
"url": "http:\/\/lcpq.github.io\/QUESTDB_website\/"
}
</script><script type="application/ld+json">
{
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"@type": "Organization",
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"url": "\/"
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@ -39,14 +39,14 @@ QUEST is a collaborative project involving:
"@type": "ListItem",
"position": 1,
"item": {
"@id": "\/",
"@id": "http:\/\/lcpq.github.io\/QUESTDB_website\/",
"name": "home"
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},{
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"position": 3,
"item": {
"@id": "\/about\/",
"@id": "http:\/\/lcpq.github.io\/QUESTDB_website\/about\/",
"name": "About"
}
}]
@ -64,15 +64,15 @@ QUEST is a collaborative project involving:
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"datePublished" : "0001-01-01T00:00:00",
"dateModified" : "0001-01-01T00:00:00",
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"image" : "http:\/\/lcpq.github.io\/QUESTDB_website\/img\/TOC_JPCL.png",
"keywords" : [ "" ],
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"publisher" : {
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"name" : "\/",
"name" : "http:\/\/lcpq.github.io\/QUESTDB_website\/",
"logo" : {
"@type" : "ImageObject",
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"height" : 60 ,
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}
@ -84,22 +84,22 @@ QUEST is a collaborative project involving:
<meta property="og:description" content="The purpose of the QUEST project is to build a comprehensive dataset of highly-accurate vertical excitation energies and properties in order to ease comparisons between computational methods designed the electronic structure community.
QUEST is a collaborative project involving:
Denis Jacquemin from the CEISAM laboratory in Nantes (France). Filippo Lipparini from the Universita di Pisa in Pisa (Italy). Mickaël Véril, Michel Caffarel, Martial Boggio-Pasqua, Anthony Scemama, and Pierre-François Loos, from the LCPQ laboratory in Toulouse (France).">
<meta property="og:image" content="/img/TOC_JPCL.png" />
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<meta name="twitter:title" content="About" />
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@ -115,12 +115,12 @@ MathJax.Hub.Config({
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<script type="text/javascript" async
src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.7/MathJax.js?config=TeX-MML-AM_CHTML" onload="MathJaxPolyfillInit()">
</script>
<script src="/js/pubUtils.js"></script>
<script src="http://lcpq.github.io/QUESTDB_website/js/pubUtils.js"></script>
<script src="https://unpkg.com/simple-statistics@7.0.2/dist/simple-statistics.min.js"></script>
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@ -137,7 +137,7 @@ MathJax.Hub.Config({
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<a class="navbar-brand" href="/">QUEST: a database of highly-accurate excitation energies</a>
<a class="navbar-brand" href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
</div>
<div class="collapse navbar-collapse" id="main-navbar">
@ -145,37 +145,37 @@ MathJax.Hub.Config({
<li>
<a title="Home" href="/">Home</a>
<a title="Home" href="http://lcpq.github.io/QUESTDB_website/">Home</a>
</li>
<li>
<a title="Subsets" href="/subsets">Subsets</a>
<a title="Subsets" href="http://lcpq.github.io/QUESTDB_website/subsets">Subsets</a>
</li>
<li>
<a title="Dataset" href="/dataset">Dataset</a>
<a title="Dataset" href="http://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
</li>
<li>
<a title="Publications" href="/publications">Publications</a>
<a title="Publications" href="http://lcpq.github.io/QUESTDB_website/publications">Publications</a>
</li>
<li>
<a title="About" href="/about">About</a>
<a title="About" href="http://lcpq.github.io/QUESTDB_website/about">About</a>
</li>
<li>
<a title="Funding" href="/funding">Funding</a>
<a title="Funding" href="http://lcpq.github.io/QUESTDB_website/funding">Funding</a>
</li>
@ -224,8 +224,8 @@ MathJax.Hub.Config({
<div class="avatar-container">
<div class="avatar-img-border">
<a title="QUEST: a database of highly-accurate excitation energies" href="/">
<img class="avatar-img" src="/img/TOC_JPCL.png" alt="QUEST: a database of highly-accurate excitation energies" />
<a title="QUEST: a database of highly-accurate excitation energies" href="http://lcpq.github.io/QUESTDB_website/">
<img class="avatar-img" src="http://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" alt="QUEST: a database of highly-accurate excitation energies" />
</a>
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@ -330,13 +330,13 @@ MathJax.Hub.Config({
<li>
<p><a href="https://www.univ-nantes.fr/denis-jacquemin-633107.kjsp">Denis Jacquemin</a>
from the <a href="http://www.sciences.univ-nantes.fr/CEISAM">CEISAM laboratory</a> in Nantes (France).
<img class="funding" height="100" src="/img/CEISAM.png" alt="CEISAM logo" hspace="5" vspace="5" />
<img class="funding" height="200" src="/img/UnivNantes.png" alt="Nantes logo" hspace="5" vspace="5" /></p>
<img class="funding" height="100" src="http://lcpq.github.io/QUESTDB_website/img/CEISAM.png" alt="CEISAM logo" hspace="5" vspace="5" />
<img class="funding" height="200" src="http://lcpq.github.io/QUESTDB_website/img/UnivNantes.png" alt="Nantes logo" hspace="5" vspace="5" /></p>
</li>
<li>
<p><a href="https://people.unipi.it/filippo_lipparini">Filippo Lipparini</a>
from the <a href="https://unipi.it">Universita di Pisa</a> in Pisa (Italy).
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<img class="funding" height="100" src="http://lcpq.github.io/QUESTDB_website/img/Pisa.gif" alt="Pisa logo" hspace="5" vspace="5" /></p>
</li>
<li>
<p><a href="http://www.lcpq.ups-tlse.fr/spip.php?article1885">Mickaël Véril</a>, <a href="http://qmcchem.ups-tlse.fr/index.php?title=Michel_Caffarel">Michel Caffarel</a>, <a href="http://www.lcpq.ups-tlse.fr/spip.php?article557">Martial Boggio-Pasqua</a>, <a href="https://scemama.github.io">Anthony Scemama</a>, and <a href="http://www.irsamc.ups-tlse.fr/loos">Pierre-François Loos</a>,
@ -344,9 +344,9 @@ from the <a href="http://www.lcpq.ups-tlse.fr">LCPQ laboratory</a> in Toulouse (
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<img class="funding" height="100" src="/img/LCPQ.png" alt="LCPQ logo" hspace="5" vspace="5" />
<img class="funding" height="100" src="/img/UPS.png" alt="UPS logo" hspace="5" vspace="5" />
<img class="funding" height="100" src="/img/CNRS.png" alt="CNRS logo" hspace="5" vspace="5" />
<img class="funding" height="100" src="http://lcpq.github.io/QUESTDB_website/img/LCPQ.png" alt="LCPQ logo" hspace="5" vspace="5" />
<img class="funding" height="100" src="http://lcpq.github.io/QUESTDB_website/img/UPS.png" alt="UPS logo" hspace="5" vspace="5" />
<img class="funding" height="100" src="http://lcpq.github.io/QUESTDB_website/img/CNRS.png" alt="CNRS logo" hspace="5" vspace="5" />
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<p>Please report problems/bugs on the <a href="https://github.com/LCPQ/QUESTDB_website/issues">GitHub issue tracker</a>.</p>
@ -422,7 +422,7 @@ from the <a href="http://www.lcpq.ups-tlse.fr">LCPQ laboratory</a> in Toulouse (
&nbsp;&bull;&nbsp;
<a href="/">QUEST: a database of highly-accurate excitation energies</a>
<a href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
</p>
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46
categories/index.html
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</div>
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<a class="navbar-brand" href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
</div>
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<a title="About" href="http://lcpq.github.io/QUESTDB_website/about">About</a>
</li>
<li>
<a title="Funding" href="/funding">Funding</a>
<a title="Funding" href="http://lcpq.github.io/QUESTDB_website/funding">Funding</a>
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68
funding/index.html
View File

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</div>
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@ -141,37 +141,37 @@ MathJax.Hub.Config({
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<a title="Subsets" href="http://lcpq.github.io/QUESTDB_website/subsets">Subsets</a>
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<a title="About" href="http://lcpq.github.io/QUESTDB_website/about">About</a>
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<li>
<a title="Funding" href="/funding">Funding</a>
<a title="Funding" href="http://lcpq.github.io/QUESTDB_website/funding">Funding</a>
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@ -333,8 +333,8 @@ Calculations related to this project were performed using HPC ressources from <a
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@ -342,7 +342,7 @@ Funding from <a href="http://www.cnrs.fr">CNRS</a> is also acknowledged.
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@ -418,7 +418,7 @@ Funding from <a href="http://www.cnrs.fr">CNRS</a> is also acknowledged.
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<a href="/">QUEST: a database of highly-accurate excitation energies</a>
<a href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
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52
index.html
View File

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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.
The QUEST dataset of vertical excitations is composed by 5 subsets:</p>
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<figcaption><h4>Composition of each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies</h4>
</figcaption>
</figure>
@ -359,31 +359,31 @@ The QUEST dataset of vertical excitations is composed by 5 subsets:</p>
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<figcaption><h4>Molecules each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies: QUEST#1 (red), QUEST#2 (magenta and/or underlined), QUEST#3 (black), QUEST#4 (green), and QUEST#5 (blue).</h4>
</figcaption>
</figure>
</div>
<h3 id="quest1publicationsquest231"><a href="/publications#QUEST%231">QUEST#1</a></h3>
<h3 id="quest1publicationsquest231"><a href="http://lcpq.github.io/QUESTDB_website/publications#QUEST%231">QUEST#1</a></h3>
<p>The QUEST#1 benchmark set consists of 110 vertical excitation energies (as well as oscillator strengths) from 18 molecules with sizes ranging from one to three non-hydrogen atoms (water, hydrogen sulfide, ammonia, hydrogen chloride, dinitrogen, carbon monoxide, acetylene, ethylene, formaldehyde, methanimine, thioformaldehyde, acetaldehyde, cyclopropene, diazomethane, formamide, ketene, nitrosomethane, and the smallest
streptocyanine). For this set, we provided two sets of TBEs: i) one obtained within the frozen-core approximation and the aug-cc-pVTZ basis set, and ii) another one including further corrections for basis set incompleteness and &ldquo;all electron&rdquo; effects.
For the former set, we systematically selected FCI/aug-cc-pVTZ values to define our TBEs except in very few cases.
For the latter set, both the &ldquo;all electron&rdquo; correlation and the basis set corrections were systematically obtained at the CC3 level of theory and with the d-aug-cc-pV5Z basis for the nine smallest molecules, and slightly more compact basis sets for the larger compounds.</p>
<h3 id="quest2publicationsquest232"><a href="/publications#QUEST%232">QUEST#2</a></h3>
<h3 id="quest2publicationsquest232"><a href="http://lcpq.github.io/QUESTDB_website/publications#QUEST%232">QUEST#2</a></h3>
<p>The QUEST#2 benchmark set reports reference energies for double excitations.
This set gathers 20 vertical transitions from 14 small- and medium-size molecules (acrolein, benzene, beryllium atom, butadiene, carbon dimer and trimer, ethylene, formaldehyde, glyoxal, hexatriene, nitrosomethane, nitroxyl, pyrazine, and tetrazine).
The TBEs of the QUEST#2 set are obtained with SCI and/or multiconfigurational [CASSCF, CASPT2, (X)MS-CASPT2, and NEVPT2] calculations depending on the size of the molecules and the level of theory that we could afford.
An important addition to this second study was the inclusion of various flavors of multiconfigurational methods (CASSCF, CASPT2, and NEVPT2) in addition to high-order CC methods including, at least, perturbative triples (CC3, CCSDT, CCSDTQ, etc).</p>
<h3 id="quest3publicationsquest233"><a href="/publications#QUEST%233">QUEST#3</a></h3>
<h3 id="quest3publicationsquest233"><a href="http://lcpq.github.io/QUESTDB_website/publications#QUEST%233">QUEST#3</a></h3>
<p>The QUEST#3 benchmark set is, by far, our largest set, and consists of highly accurate vertical transition energies and oscillator strengths obtained for 27 molecules encompassing 4, 5, and 6 non-hydrogen atoms (acetone, acrolein, benzene, butadiene, cyanoacetylene, cyanoformaldehyde, cyanogen, cyclopentadiene, cyclopropenone, cyclopropenethione, diacetylene, furan, glyoxal, imidazole, isobutene, methylenecyclopropene, propynal, pyrazine, pyridazine, pyridine, pyrimidine, pyrrole, tetrazine, thioacetone, thiophene, thiopropynal, and triazine) for a total of 238 vertical transition energies and 90 oscillator strengths with a reasonably good balance between singlet, triplet, valence, and Rydberg excited states.
For these 238 transitions, we have estimated that 224 are chemically accurate for the considered geometry.
To define the TBEs of the QUEST#3 set, we employed CC methods up to the highest technically possible order (CC3, CCSDT, and CCSDTQ), and, when affordable SCI calculations with very large reference spaces (up to hundred million determinants in certain cases), as well as the most reliable multiconfigurational method, NEVPT2, for double excitations.
Most of our TBEs are based on CCSDTQ (4 non-hydrogen atoms) or CCSDT (5 and 6 non-hydrogen atoms) excitation energies.
For all the transitions of the QUEST#3 set, we reported at least CCSDT/aug-cc-pVTZ (sometimes with basis set extrapolation) and CC3/aug-cc-pVQZ transition energies as well as CC3/aug-cc-pVTZ oscillator strengths for each dipole-allowed transition.</p>
<h3 id="quest4publicationsquest234"><a href="/publications#QUEST%234">QUEST#4</a></h3>
<h3 id="quest4publicationsquest234"><a href="http://lcpq.github.io/QUESTDB_website/publications#QUEST%234">QUEST#4</a></h3>
<p>The QUEST#4 benchmark set consists of two subsets of excitations and oscillator strengths.
An &ldquo;exotic&rdquo; subset of 30 excited states for closed-shell molecules containing <span class="jsonly">
@ -703,7 +703,7 @@ An &ldquo;exotic&rdquo; subset of 30 excited states for closed-shell molecules c
</noscript>, and vinyl) characterized by open-shell electronic configurations and an unpaired electron.
This represents a total of 81 high-quality TBEs, the vast majority being obtained at the FCI level with at least the aug-cc-pVTZ basis set.
We further performed high-order CC calculations to ascertain these estimates.</p>
<h3 id="quest5publicationsquest235"><a href="/publications#QUEST%235">QUEST#5</a></h3>
<h3 id="quest5publicationsquest235"><a href="http://lcpq.github.io/QUESTDB_website/publications#QUEST%235">QUEST#5</a></h3>
<p>The QUEST#5 subset is composed by additional accurate excitation energies that we have produced for the present website.
This new set gathers small molecules as well as larger molecules (aza-naphthalene, benzoquinone, cyclopentadienone, cyclopentadienethione, hexatriene, maleimide, naphthalene, nitroxyl, streptocyanine-C3, streptocyanine-C5, and thioacrolein).
QUEST#5 does also provide additional FCI/6-31+G* estimates of the lowest singlet and triplet transitions for the five- and six-membered rings considered in QUEST#3.</p>
@ -780,7 +780,7 @@ QUEST#5 does also provide additional FCI/6-31+G* estimates of the lowest singlet
&nbsp;&bull;&nbsp;
<a href="/">QUEST: a database of highly-accurate excitation energies</a>
<a href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
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@ -796,8 +796,8 @@ QUEST#5 does also provide additional FCI/6-31+G* estimates of the lowest singlet
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