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@ -60,12 +60,12 @@ MathJax.Hub.Config({
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@ -82,7 +82,7 @@ MathJax.Hub.Config({
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<a class="navbar-brand" href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
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<a class="navbar-brand" href="https://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
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</div>
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@ -90,37 +90,37 @@ MathJax.Hub.Config({
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<li>
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<li>
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<a title="Home" href="http://lcpq.github.io/QUESTDB_website/">Home</a>
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<a title="Home" href="https://lcpq.github.io/QUESTDB_website/">Home</a>
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</li>
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</li>
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<li>
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<li>
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<a title="Subsets" href="http://lcpq.github.io/QUESTDB_website/subsets">Subsets</a>
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<a title="Subsets" href="https://lcpq.github.io/QUESTDB_website/subsets">Subsets</a>
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<li>
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<li>
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<a title="Dataset" href="http://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
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<a title="Dataset" href="https://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
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<li>
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<li>
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<a title="Publications" href="http://lcpq.github.io/QUESTDB_website/publications">Publications</a>
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<li>
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<li>
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<a title="About" href="http://lcpq.github.io/QUESTDB_website/about">About</a>
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<a title="About" href="https://lcpq.github.io/QUESTDB_website/about">About</a>
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</li>
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<li>
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<li>
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<a title="Funding" href="http://lcpq.github.io/QUESTDB_website/funding">Funding</a>
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<a title="Funding" href="https://lcpq.github.io/QUESTDB_website/funding">Funding</a>
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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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<a title="QUEST: a database of highly-accurate excitation energies" href="https://lcpq.github.io/QUESTDB_website/">
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@ -255,7 +255,7 @@ MathJax.Hub.Config({
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•
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•
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<a href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
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<a href="https://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
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@ -271,8 +271,8 @@ MathJax.Hub.Config({
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@ -17,14 +17,14 @@ QUEST is a collaborative project involving:
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@ -64,15 +64,15 @@ QUEST is a collaborative project involving:
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@ -84,22 +84,22 @@ QUEST is a collaborative project involving:
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QUEST is a collaborative project involving:
|
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).">
|
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).">
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<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/default-skin/default-skin.min.css" integrity="sha384-iD0dNku6PYSIQLyfTOpB06F2KCZJAKLOThS5HRe8b3ibhdEQ6eKsFf/EeFxdOt5R" crossorigin="anonymous"><script src="https://unpkg.com/popper.js@1"></script>
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<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/default-skin/default-skin.min.css" integrity="sha384-iD0dNku6PYSIQLyfTOpB06F2KCZJAKLOThS5HRe8b3ibhdEQ6eKsFf/EeFxdOt5R" crossorigin="anonymous"><script src="https://unpkg.com/popper.js@1"></script>
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@ -115,12 +115,12 @@ MathJax.Hub.Config({
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<script src="https://cdn.plot.ly/plotly-latest.min.js"></script>
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<script src="http://lcpq.github.io/QUESTDB_website/js/MathJaxUtils.js"></script>
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src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.7/MathJax.js?config=TeX-MML-AM_CHTML" onload="MathJaxPolyfillInit()">
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<script src="http://lcpq.github.io/QUESTDB_website/js/pubUtils.js"></script>
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<script src="https://cdn.jsdelivr.net/npm/bowser@2.5.3/es5.min.js"></script>
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<script src="https://cdn.jsdelivr.net/npm/bowser@2.5.3/es5.min.js"></script>
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<a class="navbar-brand" href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
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<a class="navbar-brand" href="https://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
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@ -145,37 +145,37 @@ MathJax.Hub.Config({
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<li>
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||||||
<a title="Home" href="http://lcpq.github.io/QUESTDB_website/">Home</a>
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<a title="Home" href="https://lcpq.github.io/QUESTDB_website/">Home</a>
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<a title="Subsets" href="http://lcpq.github.io/QUESTDB_website/subsets">Subsets</a>
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<a title="Subsets" href="https://lcpq.github.io/QUESTDB_website/subsets">Subsets</a>
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<a title="Dataset" href="http://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
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<a title="Dataset" href="https://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
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<a title="Publications" href="http://lcpq.github.io/QUESTDB_website/publications">Publications</a>
|
<a title="Publications" href="https://lcpq.github.io/QUESTDB_website/publications">Publications</a>
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<a title="About" href="http://lcpq.github.io/QUESTDB_website/about">About</a>
|
<a title="About" href="https://lcpq.github.io/QUESTDB_website/about">About</a>
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||||||
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||||||
<a title="Funding" href="http://lcpq.github.io/QUESTDB_website/funding">Funding</a>
|
<a title="Funding" href="https://lcpq.github.io/QUESTDB_website/funding">Funding</a>
|
||||||
</li>
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@ -224,8 +224,8 @@ MathJax.Hub.Config({
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<div class="avatar-container">
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<div class="avatar-container">
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<div class="avatar-img-border">
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<div class="avatar-img-border">
|
||||||
<a title="QUEST: a database of highly-accurate excitation energies" href="http://lcpq.github.io/QUESTDB_website/">
|
<a title="QUEST: a database of highly-accurate excitation energies" href="https://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" />
|
<img class="avatar-img" src="https://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" alt="QUEST: a database of highly-accurate excitation energies" />
|
||||||
</a>
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||||||
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||||||
@ -330,13 +330,13 @@ MathJax.Hub.Config({
|
|||||||
<li>
|
<li>
|
||||||
<p><a href="https://www.univ-nantes.fr/denis-jacquemin-633107.kjsp">Denis Jacquemin</a>
|
<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).
|
from the <a href="http://www.sciences.univ-nantes.fr/CEISAM">CEISAM laboratory</a> in Nantes (France).
|
||||||
<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="100" src="https://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>
|
<img class="funding" height="200" src="https://lcpq.github.io/QUESTDB_website/img/UnivNantes.png" alt="Nantes logo" hspace="5" vspace="5" /></p>
|
||||||
</li>
|
</li>
|
||||||
<li>
|
<li>
|
||||||
<p><a href="https://people.unipi.it/filippo_lipparini">Filippo Lipparini</a>
|
<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).
|
from the <a href="https://unipi.it">Universita di Pisa</a> in Pisa (Italy).
|
||||||
<img class="funding" height="100" src="http://lcpq.github.io/QUESTDB_website/img/Pisa.gif" alt="Pisa logo" hspace="5" vspace="5" /></p>
|
<img class="funding" height="100" src="https://lcpq.github.io/QUESTDB_website/img/Pisa.gif" alt="Pisa logo" hspace="5" vspace="5" /></p>
|
||||||
</li>
|
</li>
|
||||||
<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>,
|
<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 (
|
|||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
<div>
|
<div>
|
||||||
<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="https://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="https://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" />
|
<img class="funding" height="100" src="https://lcpq.github.io/QUESTDB_website/img/CNRS.png" alt="CNRS logo" hspace="5" vspace="5" />
|
||||||
</div>
|
</div>
|
||||||
<p>Please report problems/bugs on the <a href="https://github.com/LCPQ/QUESTDB_website/issues">GitHub issue tracker</a>.</p>
|
<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 (
|
|||||||
|
|
||||||
|
|
||||||
•
|
•
|
||||||
<a href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
<a href="https://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
||||||
|
|
||||||
</p>
|
</p>
|
||||||
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|
||||||
@ -438,8 +438,8 @@ from the <a href="http://www.lcpq.ups-tlse.fr">LCPQ laboratory</a> in Toulouse (
|
|||||||
<script src="https://code.jquery.com/jquery-1.12.4.min.js" integrity="sha256-ZosEbRLbNQzLpnKIkEdrPv7lOy9C27hHQ+Xp8a4MxAQ=" crossorigin="anonymous"></script>
|
<script src="https://code.jquery.com/jquery-1.12.4.min.js" integrity="sha256-ZosEbRLbNQzLpnKIkEdrPv7lOy9C27hHQ+Xp8a4MxAQ=" crossorigin="anonymous"></script>
|
||||||
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script>
|
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script>
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||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/main.js"></script><script> renderMathInElement(document.body); </script><script src="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe.min.js" integrity="sha384-QELNnmcmU8IR9ZAykt67vGr9/rZJdHbiWi64V88fCPaOohUlHCqUD/unNN0BXSqy" crossorigin="anonymous"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/main.js"></script><script> renderMathInElement(document.body); </script><script src="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe.min.js" integrity="sha384-QELNnmcmU8IR9ZAykt67vGr9/rZJdHbiWi64V88fCPaOohUlHCqUD/unNN0BXSqy" crossorigin="anonymous"></script>
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||||||
<script src="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe-ui-default.min.js" integrity="sha384-m67o7SkQ1ALzKZIFh4CiTA8tmadaujiTa9Vu+nqPSwDOqHrDmxLezTdFln8077+q" crossorigin="anonymous"></script><script src="http://lcpq.github.io/QUESTDB_website/js/load-photoswipe.js"></script>
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<script src="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe-ui-default.min.js" integrity="sha384-m67o7SkQ1ALzKZIFh4CiTA8tmadaujiTa9Vu+nqPSwDOqHrDmxLezTdFln8077+q" crossorigin="anonymous"></script><script src="https://lcpq.github.io/QUESTDB_website/js/load-photoswipe.js"></script>
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@ -15,14 +15,14 @@
|
|||||||
"@type": "WebSite",
|
"@type": "WebSite",
|
||||||
"name": "QUEST: a database of highly-accurate excitation energies",
|
"name": "QUEST: a database of highly-accurate excitation energies",
|
||||||
|
|
||||||
"url": "http:\/\/lcpq.github.io\/QUESTDB_website\/"
|
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|
||||||
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|
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|
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|
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"url": "http:\/\/lcpq.github.io\/QUESTDB_website\/"
|
"url": "https:\/\/lcpq.github.io\/QUESTDB_website\/"
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -31,21 +31,21 @@
|
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|
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|
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|
|
||||||
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|
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<meta name="twitter:site" content="@LCPQ_UMR5626" />
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<meta name="twitter:site" content="@LCPQ_UMR5626" />
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<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/default-skin/default-skin.min.css" integrity="sha384-iD0dNku6PYSIQLyfTOpB06F2KCZJAKLOThS5HRe8b3ibhdEQ6eKsFf/EeFxdOt5R" crossorigin="anonymous"><script src="https://unpkg.com/popper.js@1"></script>
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||||||
<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/themes/light.css" />
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<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/themes/light.css" />
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@ -61,12 +61,12 @@ MathJax.Hub.Config({
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@ -83,7 +83,7 @@ MathJax.Hub.Config({
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<span class="icon-bar"></span>
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|
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</button>
|
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|
||||||
<a class="navbar-brand" href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
<a class="navbar-brand" href="https://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
||||||
</div>
|
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|
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|
|
||||||
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@ -91,37 +91,37 @@ MathJax.Hub.Config({
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|
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<li>
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<li>
|
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<a title="Home" href="http://lcpq.github.io/QUESTDB_website/">Home</a>
|
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|
||||||
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|
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|
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|
|
||||||
|
|
||||||
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|
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|
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|
||||||
<a title="Subsets" href="http://lcpq.github.io/QUESTDB_website/subsets">Subsets</a>
|
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|
||||||
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|
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|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Dataset" href="http://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
|
<a title="Dataset" href="https://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
|
||||||
</li>
|
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|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Publications" href="http://lcpq.github.io/QUESTDB_website/publications">Publications</a>
|
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|
||||||
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|
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|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="About" href="http://lcpq.github.io/QUESTDB_website/about">About</a>
|
<a title="About" href="https://lcpq.github.io/QUESTDB_website/about">About</a>
|
||||||
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|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
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|
<li>
|
||||||
<a title="Funding" href="http://lcpq.github.io/QUESTDB_website/funding">Funding</a>
|
<a title="Funding" href="https://lcpq.github.io/QUESTDB_website/funding">Funding</a>
|
||||||
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|
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|
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|
|
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|
|
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@ -170,8 +170,8 @@ MathJax.Hub.Config({
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|
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|
||||||
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|
<div class="avatar-img-border">
|
||||||
<a title="QUEST: a database of highly-accurate excitation energies" href="http://lcpq.github.io/QUESTDB_website/">
|
<a title="QUEST: a database of highly-accurate excitation energies" href="https://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" />
|
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|
||||||
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|
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|
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|
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|
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|
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|
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@ -328,7 +328,7 @@ MathJax.Hub.Config({
|
|||||||
|
|
||||||
|
|
||||||
•
|
•
|
||||||
<a href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
<a href="https://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
||||||
|
|
||||||
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|
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|
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|
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@ -344,8 +344,8 @@ MathJax.Hub.Config({
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|
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|
|
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|
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|
|
||||||
|
|||||||
@ -2,11 +2,11 @@
|
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|
||||||
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|
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|
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|
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|
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|
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|
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|||||||
@ -15,14 +15,14 @@
|
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|
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|
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|
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|
||||||
|
|
||||||
"url": "http:\/\/lcpq.github.io\/QUESTDB_website\/"
|
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@ -37,14 +37,14 @@
|
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@ -62,15 +62,15 @@
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|
||||||
"publisher" : {
|
"publisher" : {
|
||||||
"@type": "Organization",
|
"@type": "Organization",
|
||||||
"name" : "http:\/\/lcpq.github.io\/QUESTDB_website\/",
|
"name" : "https:\/\/lcpq.github.io\/QUESTDB_website\/",
|
||||||
"logo" : {
|
"logo" : {
|
||||||
"@type" : "ImageObject",
|
"@type" : "ImageObject",
|
||||||
"url" : "http:\/\/lcpq.github.io\/QUESTDB_website\/img\/TOC_JPCL.png",
|
"url" : "https:\/\/lcpq.github.io\/QUESTDB_website\/img\/TOC_JPCL.png",
|
||||||
"height" : 60 ,
|
"height" : 60 ,
|
||||||
"width" : 60
|
"width" : 60
|
||||||
}
|
}
|
||||||
@ -80,22 +80,22 @@
|
|||||||
|
|
||||||
<meta property="og:title" content="Dataset" />
|
<meta property="og:title" content="Dataset" />
|
||||||
<meta property="og:description" content="function adjustSticky() { const height = $("nav").height() $("thead.sticky tr th ").css("top", height) } window.onload = async () = { window.browser = bowser.getParser(window.navigator.userAgent); $("input[type='checkbox']").trigger("change") $("input[type='number'].range").trigger("change") adjustSticky(); $(window).resize(adjustSticky) var slist = $("#SelectList") getAllSelect().each(function () { $("").text($('label[for="' + $(this).attr('id') + '"]').text()).appendTo(slist) }) $('[data-needbrowser],[data-neednotbrowser]').each(function () { function test(key, value) { switch (key) { case "">
|
<meta property="og:description" content="function adjustSticky() { const height = $("nav").height() $("thead.sticky tr th ").css("top", height) } window.onload = async () = { window.browser = bowser.getParser(window.navigator.userAgent); $("input[type='checkbox']").trigger("change") $("input[type='number'].range").trigger("change") adjustSticky(); $(window).resize(adjustSticky) var slist = $("#SelectList") getAllSelect().each(function () { $("").text($('label[for="' + $(this).attr('id') + '"]').text()).appendTo(slist) }) $('[data-needbrowser],[data-neednotbrowser]').each(function () { function test(key, value) { switch (key) { case "">
|
||||||
<meta property="og:image" content="http://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" />
|
<meta property="og:image" content="https://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" />
|
||||||
<meta property="og:url" content="http://lcpq.github.io/QUESTDB_website/dataset/" />
|
<meta property="og:url" content="https://lcpq.github.io/QUESTDB_website/dataset/" />
|
||||||
<meta property="og:type" content="website" />
|
<meta property="og:type" content="website" />
|
||||||
<meta property="og:site_name" content="QUEST: a database of highly-accurate excitation energies" />
|
<meta property="og:site_name" content="QUEST: a database of highly-accurate excitation energies" />
|
||||||
|
|
||||||
<meta name="twitter:title" content="Dataset" />
|
<meta name="twitter:title" content="Dataset" />
|
||||||
<meta name="twitter:description" content="function adjustSticky() { const height = $("nav").height() $("thead.sticky tr th ").css("top", height) } window.onload = async () = { window.browser = bowser.getParser(window.navigator.userAgent); …">
|
<meta name="twitter:description" content="function adjustSticky() { const height = $("nav").height() $("thead.sticky tr th ").css("top", height) } window.onload = async () = { window.browser = bowser.getParser(window.navigator.userAgent); …">
|
||||||
<meta name="twitter:image" content="http://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" />
|
<meta name="twitter:image" content="https://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" />
|
||||||
<meta name="twitter:card" content="summary" />
|
<meta name="twitter:card" content="summary" />
|
||||||
<meta name="twitter:site" content="@LCPQ_UMR5626" />
|
<meta name="twitter:site" content="@LCPQ_UMR5626" />
|
||||||
<meta name="twitter:creator" content="@LCPQ_UMR5626" />
|
<meta name="twitter:creator" content="@LCPQ_UMR5626" />
|
||||||
<meta name="generator" content="Hugo 0.78.2" />
|
<meta name="generator" content="Hugo 0.78.2" />
|
||||||
<link rel="alternate" href="http://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous">
|
<link rel="alternate" href="https://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous">
|
||||||
<link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity="sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin="anonymous">
|
<link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity="sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin="anonymous">
|
||||||
<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="http://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" />
|
<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" />
|
||||||
<link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Open+Sans:300italic,400italic,600italic,700italic,800italic,400,300,600,700,800" /><link rel="stylesheet" href="http://lcpq.github.io/QUESTDB_website/css/syntax.css" /><link rel="stylesheet" href="http://lcpq.github.io/QUESTDB_website/css/codeblock.css" /><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe.min.css" integrity="sha384-h/L2W9KefUClHWaty3SLE5F/qvc4djlyR4qY3NUV5HGQBBW7stbcfff1+I/vmsHh" crossorigin="anonymous">
|
<link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Open+Sans:300italic,400italic,600italic,700italic,800italic,400,300,600,700,800" /><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/syntax.css" /><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/codeblock.css" /><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe.min.css" integrity="sha384-h/L2W9KefUClHWaty3SLE5F/qvc4djlyR4qY3NUV5HGQBBW7stbcfff1+I/vmsHh" crossorigin="anonymous">
|
||||||
<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/default-skin/default-skin.min.css" integrity="sha384-iD0dNku6PYSIQLyfTOpB06F2KCZJAKLOThS5HRe8b3ibhdEQ6eKsFf/EeFxdOt5R" crossorigin="anonymous"><script src="https://unpkg.com/popper.js@1"></script>
|
<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/default-skin/default-skin.min.css" integrity="sha384-iD0dNku6PYSIQLyfTOpB06F2KCZJAKLOThS5HRe8b3ibhdEQ6eKsFf/EeFxdOt5R" crossorigin="anonymous"><script src="https://unpkg.com/popper.js@1"></script>
|
||||||
<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/dist/backdrop.css" />
|
<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/dist/backdrop.css" />
|
||||||
<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/themes/light.css" />
|
<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/themes/light.css" />
|
||||||
@ -111,12 +111,12 @@ MathJax.Hub.Config({
|
|||||||
});
|
});
|
||||||
</script>
|
</script>
|
||||||
<script src="https://cdn.plot.ly/plotly-latest.min.js"></script>
|
<script src="https://cdn.plot.ly/plotly-latest.min.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/MathJaxUtils.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/MathJaxUtils.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/MathJaxPolyfill.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/MathJaxPolyfill.js"></script>
|
||||||
<script type="text/javascript" async
|
<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()">
|
src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.7/MathJax.js?config=TeX-MML-AM_CHTML" onload="MathJaxPolyfillInit()">
|
||||||
</script>
|
</script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/pubUtils.js"></script>
|
<script src="https://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://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>
|
<script src="https://cdn.jsdelivr.net/npm/bowser@2.5.3/es5.min.js"></script>
|
||||||
<script src="https://cdnjs.cloudflare.com/ajax/libs/js-yaml/3.13.1/js-yaml.min.js"></script>
|
<script src="https://cdnjs.cloudflare.com/ajax/libs/js-yaml/3.13.1/js-yaml.min.js"></script>
|
||||||
@ -133,7 +133,7 @@ MathJax.Hub.Config({
|
|||||||
<span class="icon-bar"></span>
|
<span class="icon-bar"></span>
|
||||||
<span class="icon-bar"></span>
|
<span class="icon-bar"></span>
|
||||||
</button>
|
</button>
|
||||||
<a class="navbar-brand" href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
<a class="navbar-brand" href="https://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="collapse navbar-collapse" id="main-navbar">
|
<div class="collapse navbar-collapse" id="main-navbar">
|
||||||
@ -141,37 +141,37 @@ MathJax.Hub.Config({
|
|||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Home" href="http://lcpq.github.io/QUESTDB_website/">Home</a>
|
<a title="Home" href="https://lcpq.github.io/QUESTDB_website/">Home</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Subsets" href="http://lcpq.github.io/QUESTDB_website/subsets">Subsets</a>
|
<a title="Subsets" href="https://lcpq.github.io/QUESTDB_website/subsets">Subsets</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Dataset" href="http://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
|
<a title="Dataset" href="https://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Publications" href="http://lcpq.github.io/QUESTDB_website/publications">Publications</a>
|
<a title="Publications" href="https://lcpq.github.io/QUESTDB_website/publications">Publications</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="About" href="http://lcpq.github.io/QUESTDB_website/about">About</a>
|
<a title="About" href="https://lcpq.github.io/QUESTDB_website/about">About</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Funding" href="http://lcpq.github.io/QUESTDB_website/funding">Funding</a>
|
<a title="Funding" href="https://lcpq.github.io/QUESTDB_website/funding">Funding</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
@ -220,8 +220,8 @@ MathJax.Hub.Config({
|
|||||||
|
|
||||||
<div class="avatar-container">
|
<div class="avatar-container">
|
||||||
<div class="avatar-img-border">
|
<div class="avatar-img-border">
|
||||||
<a title="QUEST: a database of highly-accurate excitation energies" href="http://lcpq.github.io/QUESTDB_website/">
|
<a title="QUEST: a database of highly-accurate excitation energies" href="https://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" />
|
<img class="avatar-img" src="https://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" alt="QUEST: a database of highly-accurate excitation energies" />
|
||||||
</a>
|
</a>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
@ -320,33 +320,33 @@ MathJax.Hub.Config({
|
|||||||
<div class="row">
|
<div class="row">
|
||||||
<div class="col-lg-8 col-lg-offset-2 col-md-10 col-md-offset-1">
|
<div class="col-lg-8 col-lg-offset-2 col-md-10 col-md-offset-1">
|
||||||
<article role="main" class="blog-post">
|
<article role="main" class="blog-post">
|
||||||
<link rel="stylesheet" type="text/css" href="http://lcpq.github.io/QUESTDB_website/css/modal.css" />
|
<link rel="stylesheet" type="text/css" href="https://lcpq.github.io/QUESTDB_website/css/modal.css" />
|
||||||
<link rel="stylesheet" type="text/css" href="http://lcpq.github.io/QUESTDB_website/css/form.css" />
|
<link rel="stylesheet" type="text/css" href="https://lcpq.github.io/QUESTDB_website/css/form.css" />
|
||||||
<link rel="stylesheet" type="text/css" href="http://lcpq.github.io/QUESTDB_website/css/table.css" />
|
<link rel="stylesheet" type="text/css" href="https://lcpq.github.io/QUESTDB_website/css/table.css" />
|
||||||
<link rel="stylesheet" type="text/css" href="http://lcpq.github.io/QUESTDB_website/css/emoji.css" />
|
<link rel="stylesheet" type="text/css" href="https://lcpq.github.io/QUESTDB_website/css/emoji.css" />
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/data.js" type="text/javascript"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/data.js" type="text/javascript"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/loadAllData.js" type="text/javascript"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/loadAllData.js" type="text/javascript"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/getFullDataPath.js" type="text/javascript"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/getFullDataPath.js" type="text/javascript"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/getTextFromFile.js" type="text/javascript"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/getTextFromFile.js" type="text/javascript"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/trueTypeOf.js" type="text/javascript"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/trueTypeOf.js" type="text/javascript"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/uniq.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/uniq.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/processingIndicator.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/processingIndicator.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/noNan.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/noNan.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/websiteFile.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/websiteFile.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/PubliData.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/PubliData.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/nestedCheckbox.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/nestedCheckbox.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/selectSelectAll.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/selectSelectAll.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/numberRangeChange.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/numberRangeChange.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/DebugMode.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/DebugMode.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/numberUtils.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/numberUtils.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/indexDB.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/indexDB.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/ArrayExtensions.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/ArrayExtensions.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/mhchemCE.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/mhchemCE.js"></script>
|
||||||
<link rel="stylesheet" href="http://lcpq.github.io/QUESTDB_website/css/ChemDoodleWeb.css" type="text/css">
|
<link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/ChemDoodleWeb.css" type="text/css">
|
||||||
<script type="text/javascript" src="http://lcpq.github.io/QUESTDB_website/js/ChemDoodleWeb.js"></script>
|
<script type="text/javascript" src="https://lcpq.github.io/QUESTDB_website/js/ChemDoodleWeb.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/Geometry.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/Geometry.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/GeometriesLoader.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/GeometriesLoader.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/GeometryParseMetadataExtension.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/GeometryParseMetadataExtension.js"></script>
|
||||||
<script>
|
<script>
|
||||||
function adjustSticky() {
|
function adjustSticky() {
|
||||||
const height = $("nav").height()
|
const height = $("nav").height()
|
||||||
@ -1259,7 +1259,7 @@ function getFluoFilesName(){
|
|||||||
|
|
||||||
|
|
||||||
•
|
•
|
||||||
<a href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
<a href="https://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
||||||
|
|
||||||
</p>
|
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@ -1275,8 +1275,8 @@ function getFluoFilesName(){
|
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|
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|
|||||||
@ -15,14 +15,14 @@
|
|||||||
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|
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|
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|
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|
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@ -37,14 +37,14 @@
|
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|
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|
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|
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|
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|
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@ -62,15 +62,15 @@
|
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|
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|
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|
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|
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|
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@ -80,22 +80,22 @@
|
|||||||
|
|
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|
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|
||||||
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|
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<meta property="og:image" content="http://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" />
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<link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Open+Sans:300italic,400italic,600italic,700italic,800italic,400,300,600,700,800" /><link rel="stylesheet" href="http://lcpq.github.io/QUESTDB_website/css/syntax.css" /><link rel="stylesheet" href="http://lcpq.github.io/QUESTDB_website/css/codeblock.css" /><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe.min.css" integrity="sha384-h/L2W9KefUClHWaty3SLE5F/qvc4djlyR4qY3NUV5HGQBBW7stbcfff1+I/vmsHh" crossorigin="anonymous">
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<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/default-skin/default-skin.min.css" integrity="sha384-iD0dNku6PYSIQLyfTOpB06F2KCZJAKLOThS5HRe8b3ibhdEQ6eKsFf/EeFxdOt5R" crossorigin="anonymous"><script src="https://unpkg.com/popper.js@1"></script>
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<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/default-skin/default-skin.min.css" integrity="sha384-iD0dNku6PYSIQLyfTOpB06F2KCZJAKLOThS5HRe8b3ibhdEQ6eKsFf/EeFxdOt5R" crossorigin="anonymous"><script src="https://unpkg.com/popper.js@1"></script>
|
||||||
<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/dist/backdrop.css" />
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<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/dist/backdrop.css" />
|
||||||
<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/themes/light.css" />
|
<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/themes/light.css" />
|
||||||
@ -111,12 +111,12 @@ MathJax.Hub.Config({
|
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|
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|
||||||
</script>
|
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|
||||||
<script src="https://cdn.plot.ly/plotly-latest.min.js"></script>
|
<script src="https://cdn.plot.ly/plotly-latest.min.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/MathJaxUtils.js"></script>
|
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|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/MathJaxPolyfill.js"></script>
|
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|
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|
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|
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src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.7/MathJax.js?config=TeX-MML-AM_CHTML" onload="MathJaxPolyfillInit()">
|
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|
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</script>
|
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|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/pubUtils.js"></script>
|
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|
||||||
<script src="https://unpkg.com/simple-statistics@7.0.2/dist/simple-statistics.min.js"></script>
|
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|
||||||
<script src="https://cdn.jsdelivr.net/npm/bowser@2.5.3/es5.min.js"></script>
|
<script src="https://cdn.jsdelivr.net/npm/bowser@2.5.3/es5.min.js"></script>
|
||||||
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|
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|
||||||
@ -133,7 +133,7 @@ MathJax.Hub.Config({
|
|||||||
<span class="icon-bar"></span>
|
<span class="icon-bar"></span>
|
||||||
<span class="icon-bar"></span>
|
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|
||||||
</button>
|
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|
||||||
<a class="navbar-brand" href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
<a class="navbar-brand" href="https://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="collapse navbar-collapse" id="main-navbar">
|
<div class="collapse navbar-collapse" id="main-navbar">
|
||||||
@ -141,37 +141,37 @@ MathJax.Hub.Config({
|
|||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Home" href="http://lcpq.github.io/QUESTDB_website/">Home</a>
|
<a title="Home" href="https://lcpq.github.io/QUESTDB_website/">Home</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Subsets" href="http://lcpq.github.io/QUESTDB_website/subsets">Subsets</a>
|
<a title="Subsets" href="https://lcpq.github.io/QUESTDB_website/subsets">Subsets</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Dataset" href="http://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
|
<a title="Dataset" href="https://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Publications" href="http://lcpq.github.io/QUESTDB_website/publications">Publications</a>
|
<a title="Publications" href="https://lcpq.github.io/QUESTDB_website/publications">Publications</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="About" href="http://lcpq.github.io/QUESTDB_website/about">About</a>
|
<a title="About" href="https://lcpq.github.io/QUESTDB_website/about">About</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Funding" href="http://lcpq.github.io/QUESTDB_website/funding">Funding</a>
|
<a title="Funding" href="https://lcpq.github.io/QUESTDB_website/funding">Funding</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
@ -220,8 +220,8 @@ MathJax.Hub.Config({
|
|||||||
|
|
||||||
<div class="avatar-container">
|
<div class="avatar-container">
|
||||||
<div class="avatar-img-border">
|
<div class="avatar-img-border">
|
||||||
<a title="QUEST: a database of highly-accurate excitation energies" href="http://lcpq.github.io/QUESTDB_website/">
|
<a title="QUEST: a database of highly-accurate excitation energies" href="https://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" />
|
<img class="avatar-img" src="https://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" alt="QUEST: a database of highly-accurate excitation energies" />
|
||||||
</a>
|
</a>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
@ -324,8 +324,8 @@ MathJax.Hub.Config({
|
|||||||
|
|
||||||
<br>
|
<br>
|
||||||
<center>
|
<center>
|
||||||
<img class="funding" height="150" src="http://lcpq.github.io/QUESTDB_website/img/PTEROSOR.png" alt="PTEROSOR logo" hspace="5" vspace="5" />
|
<img class="funding" height="150" src="https://lcpq.github.io/QUESTDB_website/img/PTEROSOR.png" alt="PTEROSOR logo" hspace="5" vspace="5" />
|
||||||
<img class="funding" height="150" src="http://lcpq.github.io/QUESTDB_website/img/ERC.jpg" alt="ERC logo" hspace="5" vspace="5" />
|
<img class="funding" height="150" src="https://lcpq.github.io/QUESTDB_website/img/ERC.jpg" alt="ERC logo" hspace="5" vspace="5" />
|
||||||
</center>
|
</center>
|
||||||
<br>
|
<br>
|
||||||
|
|
||||||
@ -333,8 +333,8 @@ Calculations related to this project were performed using HPC ressources from <a
|
|||||||
|
|
||||||
<br>
|
<br>
|
||||||
<center>
|
<center>
|
||||||
<img class="funding" height="150" src="http://lcpq.github.io/QUESTDB_website/img/GENCI.jpg" alt="GENCI logo" hspace="5" vspace="5" />
|
<img class="funding" height="150" src="https://lcpq.github.io/QUESTDB_website/img/GENCI.jpg" alt="GENCI logo" hspace="5" vspace="5" />
|
||||||
<img class="funding" height="150" src="http://lcpq.github.io/QUESTDB_website/img/CALMIP.jpg" alt="CALMIP logo" hspace="5" vspace="5" />
|
<img class="funding" height="150" src="https://lcpq.github.io/QUESTDB_website/img/CALMIP.jpg" alt="CALMIP logo" hspace="5" vspace="5" />
|
||||||
</center>
|
</center>
|
||||||
<br>
|
<br>
|
||||||
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|
||||||
@ -342,7 +342,7 @@ Funding from <a href="http://www.cnrs.fr">CNRS</a> is also acknowledged.
|
|||||||
|
|
||||||
<br>
|
<br>
|
||||||
<center>
|
<center>
|
||||||
<img class="funding" height="125" src="http://lcpq.github.io/QUESTDB_website/img/CNRS.png" alt="CNRS logo" hspace="5" vspace="5" />
|
<img class="funding" height="125" src="https://lcpq.github.io/QUESTDB_website/img/CNRS.png" alt="CNRS logo" hspace="5" vspace="5" />
|
||||||
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|
||||||
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||||||
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||||||
@ -418,7 +418,7 @@ Funding from <a href="http://www.cnrs.fr">CNRS</a> is also acknowledged.
|
|||||||
|
|
||||||
|
|
||||||
•
|
•
|
||||||
<a href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
<a href="https://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
||||||
|
|
||||||
</p>
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|
||||||
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||||||
@ -434,8 +434,8 @@ Funding from <a href="http://www.cnrs.fr">CNRS</a> is also acknowledged.
|
|||||||
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||||||
|
|||||||
52
index.html
52
index.html
@ -15,14 +15,14 @@
|
|||||||
"@type": "WebSite",
|
"@type": "WebSite",
|
||||||
"name": "QUEST: a database of highly-accurate excitation energies",
|
"name": "QUEST: a database of highly-accurate excitation energies",
|
||||||
|
|
||||||
"url": "http:\/\/lcpq.github.io\/QUESTDB_website\/"
|
"url": "https:\/\/lcpq.github.io\/QUESTDB_website\/"
|
||||||
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|
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|
||||||
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|
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|
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|
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|
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|
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|
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|
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|
||||||
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|
||||||
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|
||||||
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|
||||||
@ -32,22 +32,22 @@
|
|||||||
|
|
||||||
<meta property="og:title" content="Welcome" />
|
<meta property="og:title" content="Welcome" />
|
||||||
<meta property="og:description" content="The QUEST database of excitation energies The purpose of the QUEST project is to provide reference (i.e. highly accurate) vertical excitation energies for small- and medium-sized molecules in order to compare the precision of computational quantum chemistry methods thanks to reliable and fair statistical analyses. One of the key aspect of the QUEST dataset is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating in the process theoretical cross comparisons.">
|
<meta property="og:description" content="The QUEST database of excitation energies The purpose of the QUEST project is to provide reference (i.e. highly accurate) vertical excitation energies for small- and medium-sized molecules in order to compare the precision of computational quantum chemistry methods thanks to reliable and fair statistical analyses. One of the key aspect of the QUEST dataset is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating in the process theoretical cross comparisons.">
|
||||||
<meta property="og:image" content="http://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" />
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<meta property="og:url" content="http://lcpq.github.io/QUESTDB_website/" />
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|
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<meta property="og:type" content="website" />
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<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/default-skin/default-skin.min.css" integrity="sha384-iD0dNku6PYSIQLyfTOpB06F2KCZJAKLOThS5HRe8b3ibhdEQ6eKsFf/EeFxdOt5R" crossorigin="anonymous"><script src="https://unpkg.com/popper.js@1"></script>
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<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/dist/backdrop.css" />
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<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/dist/backdrop.css" />
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<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/themes/light.css" />
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<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/themes/light.css" />
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@ -63,12 +63,12 @@ MathJax.Hub.Config({
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|
||||||
<script src="https://cdn.plot.ly/plotly-latest.min.js"></script>
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<script src="http://lcpq.github.io/QUESTDB_website/js/MathJaxUtils.js"></script>
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|
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</script>
|
</script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/pubUtils.js"></script>
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<script src="https://unpkg.com/simple-statistics@7.0.2/dist/simple-statistics.min.js"></script>
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||||||
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<a class="navbar-brand" href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
<a class="navbar-brand" href="https://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
||||||
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|
||||||
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||||||
<li>
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<li>
|
||||||
<a title="Home" href="http://lcpq.github.io/QUESTDB_website/">Home</a>
|
<a title="Home" href="https://lcpq.github.io/QUESTDB_website/">Home</a>
|
||||||
</li>
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|
||||||
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||||||
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||||||
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||||||
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||||||
<a title="Subsets" href="http://lcpq.github.io/QUESTDB_website/subsets">Subsets</a>
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<a title="Subsets" href="https://lcpq.github.io/QUESTDB_website/subsets">Subsets</a>
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||||||
<a title="Dataset" href="http://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
|
<a title="Dataset" href="https://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
|
||||||
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||||||
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||||||
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||||||
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||||||
<li>
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<li>
|
||||||
<a title="Publications" href="http://lcpq.github.io/QUESTDB_website/publications">Publications</a>
|
<a title="Publications" href="https://lcpq.github.io/QUESTDB_website/publications">Publications</a>
|
||||||
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||||||
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||||||
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||||||
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|
||||||
<li>
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<li>
|
||||||
<a title="About" href="http://lcpq.github.io/QUESTDB_website/about">About</a>
|
<a title="About" href="https://lcpq.github.io/QUESTDB_website/about">About</a>
|
||||||
</li>
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|
||||||
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|
||||||
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|
||||||
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||||||
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|
||||||
<a title="Funding" href="http://lcpq.github.io/QUESTDB_website/funding">Funding</a>
|
<a title="Funding" href="https://lcpq.github.io/QUESTDB_website/funding">Funding</a>
|
||||||
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||||||
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||||||
@ -172,8 +172,8 @@ MathJax.Hub.Config({
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|
||||||
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|
||||||
<a title="QUEST: a database of highly-accurate excitation energies" href="http://lcpq.github.io/QUESTDB_website/">
|
<a title="QUEST: a database of highly-accurate excitation energies" href="https://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" />
|
<img class="avatar-img" src="https://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" alt="QUEST: a database of highly-accurate excitation energies" />
|
||||||
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|
||||||
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|
||||||
</div>
|
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|
||||||
@ -315,13 +315,13 @@ The QUEST dataset of vertical excitations is composed by 5 subsets which are des
|
|||||||
<p>The statistics are represented as data table and graphs (using the <a href="https://plotly.com/javascript">Plotly JavaScript Open Source Graphing Library</a>).</p>
|
<p>The statistics are represented as data table and graphs (using the <a href="https://plotly.com/javascript">Plotly JavaScript Open Source Graphing Library</a>).</p>
|
||||||
<h2 id="example-of-statistical-analysis">Example of statistical analysis</h2>
|
<h2 id="example-of-statistical-analysis">Example of statistical analysis</h2>
|
||||||
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|
||||||
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|
||||||
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|
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|
||||||
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|
||||||
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|
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|
||||||
<img itemprop="thumbnail" src="http://lcpq.github.io/QUESTDB_website/img/sampleplot.png" alt="/img/sampleplot.png"/>
|
<img itemprop="thumbnail" src="https://lcpq.github.io/QUESTDB_website/img/sampleplot.png" alt="/img/sampleplot.png"/>
|
||||||
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|
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|
||||||
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|
<a href="https://lcpq.github.io/QUESTDB_website/img/sampleplot.png" itemprop="contentUrl"></a>
|
||||||
<figcaption><h4>Statistical results for QUEST#1 for single excitations computed with the aug‑cc‑pVTZ basis</h4>
|
<figcaption><h4>Statistical results for QUEST#1 for single excitations computed with the aug‑cc‑pVTZ basis</h4>
|
||||||
</figcaption>
|
</figcaption>
|
||||||
</figure>
|
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|
||||||
@ -389,7 +389,7 @@ The QUEST dataset of vertical excitations is composed by 5 subsets which are des
|
|||||||
|
|
||||||
|
|
||||||
•
|
•
|
||||||
<a href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
<a href="https://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
||||||
|
|
||||||
</p>
|
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|
||||||
|
|
||||||
@ -405,8 +405,8 @@ The QUEST dataset of vertical excitations is composed by 5 subsets which are des
|
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||||||
<a title="Dataset" href="http://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
|
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|
||||||
<li>
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<li>
|
||||||
<a title="About" href="http://lcpq.github.io/QUESTDB_website/about">About</a>
|
<a title="About" href="https://lcpq.github.io/QUESTDB_website/about">About</a>
|
||||||
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||||||
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<a title="Funding" href="http://lcpq.github.io/QUESTDB_website/funding">Funding</a>
|
<a title="Funding" href="https://lcpq.github.io/QUESTDB_website/funding">Funding</a>
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<a title="QUEST: a database of highly-accurate excitation energies" href="http://lcpq.github.io/QUESTDB_website/">
|
<a title="QUEST: a database of highly-accurate excitation energies" href="https://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" />
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<img class="avatar-img" src="https://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" alt="QUEST: a database of highly-accurate excitation energies" />
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@ -342,13 +342,13 @@ MathJax.Hub.Config({
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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 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 5 subsets:</p>
|
||||||
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||||||
<link rel="stylesheet" href="http://lcpq.github.io/QUESTDB_website/css/hugo-easy-gallery.css" />
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<a href="http://lcpq.github.io/QUESTDB_website/img/subsets.png" itemprop="contentUrl"></a>
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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><h4>Composition of each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies</h4>
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@ -359,31 +359,31 @@ The QUEST dataset of vertical excitations is composed by 5 subsets:</p>
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<img itemprop="thumbnail" src="http://lcpq.github.io/QUESTDB_website/img/molecules.png" alt="/img/molecules.png"/>
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<a href="http://lcpq.github.io/QUESTDB_website/img/molecules.png" itemprop="contentUrl"></a>
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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><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>
|
||||||
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|
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|
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|
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|
||||||
<h3 id="quest1publicationsquest231"><a href="http://lcpq.github.io/QUESTDB_website/publications#QUEST%231">QUEST#1</a></h3>
|
<h3 id="quest1publicationsquest231"><a href="https://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
|
<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 “all electron” effects.
|
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 “all electron” effects.
|
||||||
For the former set, we systematically selected FCI/aug-cc-pVTZ values to define our TBEs except in very few cases.
|
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 “all electron” 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>
|
For the latter set, both the “all electron” 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="http://lcpq.github.io/QUESTDB_website/publications#QUEST%232">QUEST#2</a></h3>
|
<h3 id="quest2publicationsquest232"><a href="https://lcpq.github.io/QUESTDB_website/publications#QUEST%232">QUEST#2</a></h3>
|
||||||
<p>The QUEST#2 benchmark set reports reference energies for double excitations.
|
<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).
|
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.
|
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>
|
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="http://lcpq.github.io/QUESTDB_website/publications#QUEST%233">QUEST#3</a></h3>
|
<h3 id="quest3publicationsquest233"><a href="https://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.
|
<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.
|
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.
|
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.
|
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>
|
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="http://lcpq.github.io/QUESTDB_website/publications#QUEST%234">QUEST#4</a></h3>
|
<h3 id="quest4publicationsquest234"><a href="https://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.
|
<p>The QUEST#4 benchmark set consists of two subsets of excitations and oscillator strengths.
|
||||||
An “exotic” subset of 30 excited states for closed-shell molecules containing <span class="jsonly">
|
An “exotic” subset of 30 excited states for closed-shell molecules containing <span class="jsonly">
|
||||||
|
|
||||||
@ -703,7 +703,7 @@ An “exotic” subset of 30 excited states for closed-shell molecules c
|
|||||||
</noscript>, and vinyl) characterized by open-shell electronic configurations and an unpaired electron.
|
</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.
|
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>
|
We further performed high-order CC calculations to ascertain these estimates.</p>
|
||||||
<h3 id="quest5publicationsquest235"><a href="http://lcpq.github.io/QUESTDB_website/publications#QUEST%235">QUEST#5</a></h3>
|
<h3 id="quest5publicationsquest235"><a href="https://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.
|
<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).
|
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>
|
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
|
|||||||
|
|
||||||
|
|
||||||
•
|
•
|
||||||
<a href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
<a href="https://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
||||||
|
|
||||||
</p>
|
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|
||||||
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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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@ -15,14 +15,14 @@
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"@type": "WebSite",
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|
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"name": "QUEST: a database of highly-accurate excitation energies",
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"name": "QUEST: a database of highly-accurate excitation energies",
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"url": "http:\/\/lcpq.github.io\/QUESTDB_website\/"
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<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" />
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||||||
<link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Open+Sans:300italic,400italic,600italic,700italic,800italic,400,300,600,700,800" /><link rel="stylesheet" href="http://lcpq.github.io/QUESTDB_website/css/syntax.css" /><link rel="stylesheet" href="http://lcpq.github.io/QUESTDB_website/css/codeblock.css" /><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe.min.css" integrity="sha384-h/L2W9KefUClHWaty3SLE5F/qvc4djlyR4qY3NUV5HGQBBW7stbcfff1+I/vmsHh" crossorigin="anonymous">
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<link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Open+Sans:300italic,400italic,600italic,700italic,800italic,400,300,600,700,800" /><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/syntax.css" /><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/codeblock.css" /><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe.min.css" integrity="sha384-h/L2W9KefUClHWaty3SLE5F/qvc4djlyR4qY3NUV5HGQBBW7stbcfff1+I/vmsHh" crossorigin="anonymous">
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||||||
<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/default-skin/default-skin.min.css" integrity="sha384-iD0dNku6PYSIQLyfTOpB06F2KCZJAKLOThS5HRe8b3ibhdEQ6eKsFf/EeFxdOt5R" crossorigin="anonymous"><script src="https://unpkg.com/popper.js@1"></script>
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<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/default-skin/default-skin.min.css" integrity="sha384-iD0dNku6PYSIQLyfTOpB06F2KCZJAKLOThS5HRe8b3ibhdEQ6eKsFf/EeFxdOt5R" crossorigin="anonymous"><script src="https://unpkg.com/popper.js@1"></script>
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||||||
<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/dist/backdrop.css" />
|
<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/dist/backdrop.css" />
|
||||||
<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/themes/light.css" />
|
<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/themes/light.css" />
|
||||||
@ -61,12 +61,12 @@ MathJax.Hub.Config({
|
|||||||
});
|
});
|
||||||
</script>
|
</script>
|
||||||
<script src="https://cdn.plot.ly/plotly-latest.min.js"></script>
|
<script src="https://cdn.plot.ly/plotly-latest.min.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/MathJaxUtils.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/MathJaxUtils.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/MathJaxPolyfill.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/MathJaxPolyfill.js"></script>
|
||||||
<script type="text/javascript" async
|
<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()">
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src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.7/MathJax.js?config=TeX-MML-AM_CHTML" onload="MathJaxPolyfillInit()">
|
||||||
</script>
|
</script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/pubUtils.js"></script>
|
<script src="https://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://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>
|
<script src="https://cdn.jsdelivr.net/npm/bowser@2.5.3/es5.min.js"></script>
|
||||||
<script src="https://cdnjs.cloudflare.com/ajax/libs/js-yaml/3.13.1/js-yaml.min.js"></script>
|
<script src="https://cdnjs.cloudflare.com/ajax/libs/js-yaml/3.13.1/js-yaml.min.js"></script>
|
||||||
@ -83,7 +83,7 @@ MathJax.Hub.Config({
|
|||||||
<span class="icon-bar"></span>
|
<span class="icon-bar"></span>
|
||||||
<span class="icon-bar"></span>
|
<span class="icon-bar"></span>
|
||||||
</button>
|
</button>
|
||||||
<a class="navbar-brand" href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
<a class="navbar-brand" href="https://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="collapse navbar-collapse" id="main-navbar">
|
<div class="collapse navbar-collapse" id="main-navbar">
|
||||||
@ -91,37 +91,37 @@ MathJax.Hub.Config({
|
|||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Home" href="http://lcpq.github.io/QUESTDB_website/">Home</a>
|
<a title="Home" href="https://lcpq.github.io/QUESTDB_website/">Home</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Subsets" href="http://lcpq.github.io/QUESTDB_website/subsets">Subsets</a>
|
<a title="Subsets" href="https://lcpq.github.io/QUESTDB_website/subsets">Subsets</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Dataset" href="http://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
|
<a title="Dataset" href="https://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Publications" href="http://lcpq.github.io/QUESTDB_website/publications">Publications</a>
|
<a title="Publications" href="https://lcpq.github.io/QUESTDB_website/publications">Publications</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="About" href="http://lcpq.github.io/QUESTDB_website/about">About</a>
|
<a title="About" href="https://lcpq.github.io/QUESTDB_website/about">About</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Funding" href="http://lcpq.github.io/QUESTDB_website/funding">Funding</a>
|
<a title="Funding" href="https://lcpq.github.io/QUESTDB_website/funding">Funding</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
@ -170,8 +170,8 @@ MathJax.Hub.Config({
|
|||||||
|
|
||||||
<div class="avatar-container">
|
<div class="avatar-container">
|
||||||
<div class="avatar-img-border">
|
<div class="avatar-img-border">
|
||||||
<a title="QUEST: a database of highly-accurate excitation energies" href="http://lcpq.github.io/QUESTDB_website/">
|
<a title="QUEST: a database of highly-accurate excitation energies" href="https://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" />
|
<img class="avatar-img" src="https://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" alt="QUEST: a database of highly-accurate excitation energies" />
|
||||||
</a>
|
</a>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
@ -328,7 +328,7 @@ MathJax.Hub.Config({
|
|||||||
|
|
||||||
|
|
||||||
•
|
•
|
||||||
<a href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
<a href="https://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
||||||
|
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
@ -344,8 +344,8 @@ MathJax.Hub.Config({
|
|||||||
<script src="https://code.jquery.com/jquery-1.12.4.min.js" integrity="sha256-ZosEbRLbNQzLpnKIkEdrPv7lOy9C27hHQ+Xp8a4MxAQ=" crossorigin="anonymous"></script>
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||||||
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<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script>
|
||||||
|
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/main.js"></script><script> renderMathInElement(document.body); </script><script src="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe.min.js" integrity="sha384-QELNnmcmU8IR9ZAykt67vGr9/rZJdHbiWi64V88fCPaOohUlHCqUD/unNN0BXSqy" crossorigin="anonymous"></script>
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<script src="https://lcpq.github.io/QUESTDB_website/js/main.js"></script><script> renderMathInElement(document.body); </script><script src="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe.min.js" integrity="sha384-QELNnmcmU8IR9ZAykt67vGr9/rZJdHbiWi64V88fCPaOohUlHCqUD/unNN0BXSqy" crossorigin="anonymous"></script>
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<script src="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe-ui-default.min.js" integrity="sha384-m67o7SkQ1ALzKZIFh4CiTA8tmadaujiTa9Vu+nqPSwDOqHrDmxLezTdFln8077+q" crossorigin="anonymous"></script><script src="http://lcpq.github.io/QUESTDB_website/js/load-photoswipe.js"></script>
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|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -2,11 +2,11 @@
|
|||||||
<rss version="2.0" xmlns:atom="http://www.w3.org/2005/Atom">
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<rss version="2.0" xmlns:atom="http://www.w3.org/2005/Atom">
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<channel>
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<channel>
|
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<title>Tags on QUEST: a database of highly-accurate excitation energies</title>
|
<title>Tags on QUEST: a database of highly-accurate excitation energies</title>
|
||||||
<link>http://lcpq.github.io/QUESTDB_website/tags/</link>
|
<link>https://lcpq.github.io/QUESTDB_website/tags/</link>
|
||||||
<description>Recent content in Tags on QUEST: a database of highly-accurate excitation energies</description>
|
<description>Recent content in Tags on QUEST: a database of highly-accurate excitation energies</description>
|
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<generator>Hugo -- gohugo.io</generator>
|
<generator>Hugo -- gohugo.io</generator>
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<language>en-us</language>
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<language>en-us</language>
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<managingEditor>mveril@irsamc.ups-tlse.fr (M. Véril)</managingEditor>
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<managingEditor>mveril@irsamc.ups-tlse.fr (M. Véril)</managingEditor>
|
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<webMaster>mveril@irsamc.ups-tlse.fr (M. Véril)</webMaster><atom:link href="http://lcpq.github.io/QUESTDB_website/tags/index.xml" rel="self" type="application/rss+xml" />
|
<webMaster>mveril@irsamc.ups-tlse.fr (M. Véril)</webMaster><atom:link href="https://lcpq.github.io/QUESTDB_website/tags/index.xml" rel="self" type="application/rss+xml" />
|
||||||
</channel>
|
</channel>
|
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</rss>
|
</rss>
|
||||||
|
|||||||
@ -15,14 +15,14 @@
|
|||||||
"@type": "WebSite",
|
"@type": "WebSite",
|
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"name": "QUEST: a database of highly-accurate excitation energies",
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"name": "QUEST: a database of highly-accurate excitation energies",
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|
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"url": "http:\/\/lcpq.github.io\/QUESTDB_website\/"
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|
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|
|
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|
|
||||||
@ -37,14 +37,14 @@
|
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"@id": "http:\/\/lcpq.github.io\/QUESTDB_website\/",
|
"@id": "https:\/\/lcpq.github.io\/QUESTDB_website\/",
|
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"name": "home"
|
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|
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|
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},{
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},{
|
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|
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|
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|
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|
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|
"@id": "https:\/\/lcpq.github.io\/QUESTDB_website\/view\/",
|
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"name": "View"
|
"name": "View"
|
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|
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|
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@ -62,15 +62,15 @@
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|
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|
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|
||||||
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@ -80,22 +80,22 @@
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|
||||||
<link rel="alternate" href="http://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous">
|
<link rel="alternate" href="https://lcpq.github.io/QUESTDB_website/index.xml" type="application/rss+xml" title="QUEST: a database of highly-accurate excitation energies"><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.10.0/katex.min.css" integrity="sha384-9eLZqc9ds8eNjO3TmqPeYcDj8n+Qfa4nuSiGYa6DjLNcv9BtN69ZIulL9+8CqC9Y" crossorigin="anonymous">
|
||||||
<link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity="sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin="anonymous">
|
<link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.5.0/css/all.css" integrity="sha384-B4dIYHKNBt8Bc12p+WXckhzcICo0wtJAoU8YZTY5qE0Id1GSseTk6S+L3BlXeVIU" crossorigin="anonymous">
|
||||||
<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="http://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" />
|
<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/main.css" /><link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" />
|
||||||
<link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Open+Sans:300italic,400italic,600italic,700italic,800italic,400,300,600,700,800" /><link rel="stylesheet" href="http://lcpq.github.io/QUESTDB_website/css/syntax.css" /><link rel="stylesheet" href="http://lcpq.github.io/QUESTDB_website/css/codeblock.css" /><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe.min.css" integrity="sha384-h/L2W9KefUClHWaty3SLE5F/qvc4djlyR4qY3NUV5HGQBBW7stbcfff1+I/vmsHh" crossorigin="anonymous">
|
<link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Open+Sans:300italic,400italic,600italic,700italic,800italic,400,300,600,700,800" /><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/syntax.css" /><link rel="stylesheet" href="https://lcpq.github.io/QUESTDB_website/css/codeblock.css" /><link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe.min.css" integrity="sha384-h/L2W9KefUClHWaty3SLE5F/qvc4djlyR4qY3NUV5HGQBBW7stbcfff1+I/vmsHh" crossorigin="anonymous">
|
||||||
<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/default-skin/default-skin.min.css" integrity="sha384-iD0dNku6PYSIQLyfTOpB06F2KCZJAKLOThS5HRe8b3ibhdEQ6eKsFf/EeFxdOt5R" crossorigin="anonymous"><script src="https://unpkg.com/popper.js@1"></script>
|
<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/default-skin/default-skin.min.css" integrity="sha384-iD0dNku6PYSIQLyfTOpB06F2KCZJAKLOThS5HRe8b3ibhdEQ6eKsFf/EeFxdOt5R" crossorigin="anonymous"><script src="https://unpkg.com/popper.js@1"></script>
|
||||||
<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/dist/backdrop.css" />
|
<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/dist/backdrop.css" />
|
||||||
<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/themes/light.css" />
|
<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/themes/light.css" />
|
||||||
@ -111,12 +111,12 @@ MathJax.Hub.Config({
|
|||||||
});
|
});
|
||||||
</script>
|
</script>
|
||||||
<script src="https://cdn.plot.ly/plotly-latest.min.js"></script>
|
<script src="https://cdn.plot.ly/plotly-latest.min.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/MathJaxUtils.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/MathJaxUtils.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/MathJaxPolyfill.js"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/MathJaxPolyfill.js"></script>
|
||||||
<script type="text/javascript" async
|
<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()">
|
src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.7/MathJax.js?config=TeX-MML-AM_CHTML" onload="MathJaxPolyfillInit()">
|
||||||
</script>
|
</script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/pubUtils.js"></script>
|
<script src="https://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://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>
|
<script src="https://cdn.jsdelivr.net/npm/bowser@2.5.3/es5.min.js"></script>
|
||||||
<script src="https://cdnjs.cloudflare.com/ajax/libs/js-yaml/3.13.1/js-yaml.min.js"></script>
|
<script src="https://cdnjs.cloudflare.com/ajax/libs/js-yaml/3.13.1/js-yaml.min.js"></script>
|
||||||
@ -133,7 +133,7 @@ MathJax.Hub.Config({
|
|||||||
<span class="icon-bar"></span>
|
<span class="icon-bar"></span>
|
||||||
<span class="icon-bar"></span>
|
<span class="icon-bar"></span>
|
||||||
</button>
|
</button>
|
||||||
<a class="navbar-brand" href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
<a class="navbar-brand" href="https://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="collapse navbar-collapse" id="main-navbar">
|
<div class="collapse navbar-collapse" id="main-navbar">
|
||||||
@ -141,37 +141,37 @@ MathJax.Hub.Config({
|
|||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Home" href="http://lcpq.github.io/QUESTDB_website/">Home</a>
|
<a title="Home" href="https://lcpq.github.io/QUESTDB_website/">Home</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Subsets" href="http://lcpq.github.io/QUESTDB_website/subsets">Subsets</a>
|
<a title="Subsets" href="https://lcpq.github.io/QUESTDB_website/subsets">Subsets</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Dataset" href="http://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
|
<a title="Dataset" href="https://lcpq.github.io/QUESTDB_website/dataset">Dataset</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Publications" href="http://lcpq.github.io/QUESTDB_website/publications">Publications</a>
|
<a title="Publications" href="https://lcpq.github.io/QUESTDB_website/publications">Publications</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="About" href="http://lcpq.github.io/QUESTDB_website/about">About</a>
|
<a title="About" href="https://lcpq.github.io/QUESTDB_website/about">About</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
<li>
|
<li>
|
||||||
<a title="Funding" href="http://lcpq.github.io/QUESTDB_website/funding">Funding</a>
|
<a title="Funding" href="https://lcpq.github.io/QUESTDB_website/funding">Funding</a>
|
||||||
</li>
|
</li>
|
||||||
|
|
||||||
|
|
||||||
@ -220,8 +220,8 @@ MathJax.Hub.Config({
|
|||||||
|
|
||||||
<div class="avatar-container">
|
<div class="avatar-container">
|
||||||
<div class="avatar-img-border">
|
<div class="avatar-img-border">
|
||||||
<a title="QUEST: a database of highly-accurate excitation energies" href="http://lcpq.github.io/QUESTDB_website/">
|
<a title="QUEST: a database of highly-accurate excitation energies" href="https://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" />
|
<img class="avatar-img" src="https://lcpq.github.io/QUESTDB_website/img/TOC_JPCL.png" alt="QUEST: a database of highly-accurate excitation energies" />
|
||||||
</a>
|
</a>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
@ -320,10 +320,10 @@ MathJax.Hub.Config({
|
|||||||
<div class="row">
|
<div class="row">
|
||||||
<div class="col-lg-8 col-lg-offset-2 col-md-10 col-md-offset-1">
|
<div class="col-lg-8 col-lg-offset-2 col-md-10 col-md-offset-1">
|
||||||
<article role="main" class="blog-post">
|
<article role="main" class="blog-post">
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/getFullDataPath.js" type="text/javascript"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/getFullDataPath.js" type="text/javascript"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/getTextFromFile.js" type="text/javascript"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/getTextFromFile.js" type="text/javascript"></script>
|
||||||
<script src="https://cdn.jsdelivr.net/npm/file-saver@2.0.2/dist/FileSaver.min.js"></script>
|
<script src="https://cdn.jsdelivr.net/npm/file-saver@2.0.2/dist/FileSaver.min.js"></script>
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/Base64ToBlob.js" type="text/javascript"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/Base64ToBlob.js" type="text/javascript"></script>
|
||||||
<script>
|
<script>
|
||||||
|
|
||||||
window.onload = async function () {
|
window.onload = async function () {
|
||||||
@ -466,7 +466,7 @@ MathJax.Hub.Config({
|
|||||||
|
|
||||||
|
|
||||||
•
|
•
|
||||||
<a href="http://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
<a href="https://lcpq.github.io/QUESTDB_website/">QUEST: a database of highly-accurate excitation energies</a>
|
||||||
|
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
@ -482,8 +482,8 @@ MathJax.Hub.Config({
|
|||||||
<script src="https://code.jquery.com/jquery-1.12.4.min.js" integrity="sha256-ZosEbRLbNQzLpnKIkEdrPv7lOy9C27hHQ+Xp8a4MxAQ=" crossorigin="anonymous"></script>
|
<script src="https://code.jquery.com/jquery-1.12.4.min.js" integrity="sha256-ZosEbRLbNQzLpnKIkEdrPv7lOy9C27hHQ+Xp8a4MxAQ=" crossorigin="anonymous"></script>
|
||||||
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script>
|
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script>
|
||||||
|
|
||||||
<script src="http://lcpq.github.io/QUESTDB_website/js/main.js"></script><script> renderMathInElement(document.body); </script><script src="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe.min.js" integrity="sha384-QELNnmcmU8IR9ZAykt67vGr9/rZJdHbiWi64V88fCPaOohUlHCqUD/unNN0BXSqy" crossorigin="anonymous"></script>
|
<script src="https://lcpq.github.io/QUESTDB_website/js/main.js"></script><script> renderMathInElement(document.body); </script><script src="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe.min.js" integrity="sha384-QELNnmcmU8IR9ZAykt67vGr9/rZJdHbiWi64V88fCPaOohUlHCqUD/unNN0BXSqy" crossorigin="anonymous"></script>
|
||||||
<script src="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe-ui-default.min.js" integrity="sha384-m67o7SkQ1ALzKZIFh4CiTA8tmadaujiTa9Vu+nqPSwDOqHrDmxLezTdFln8077+q" crossorigin="anonymous"></script><script src="http://lcpq.github.io/QUESTDB_website/js/load-photoswipe.js"></script>
|
<script src="https://cdnjs.cloudflare.com/ajax/libs/photoswipe/4.1.2/photoswipe-ui-default.min.js" integrity="sha384-m67o7SkQ1ALzKZIFh4CiTA8tmadaujiTa9Vu+nqPSwDOqHrDmxLezTdFln8077+q" crossorigin="anonymous"></script><script src="https://lcpq.github.io/QUESTDB_website/js/load-photoswipe.js"></script>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user