mirror of
https://github.com/LCPQ/QUESTDB_website.git
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49 lines
147 KiB
XML
49 lines
147 KiB
XML
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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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<title>Welcome on QUEST: a database of highly-accurate excitation energies</title>
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<link>https://lcpq.github.io/QUESTDB_website/</link>
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<description>Recent content in Welcome on QUEST: a database of highly-accurate excitation energies</description>
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<generator>Hugo -- gohugo.io</generator>
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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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<webMaster>mveril@irsamc.ups-tlse.fr (M. Véril)</webMaster><atom:link href="https://lcpq.github.io/QUESTDB_website/index.xml" rel="self" type="application/rss+xml" />
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<item>
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<title>Dataset</title>
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<link>https://lcpq.github.io/QUESTDB_website/dataset/</link>
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<pubDate>Mon, 01 Jan 0001 00:00:00 +0000</pubDate>
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<author>mveril@irsamc.ups-tlse.fr (M. Véril)</author>
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<guid>https://lcpq.github.io/QUESTDB_website/dataset/</guid>
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<description>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 "</description>
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</item>
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<item>
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<title>References</title>
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<link>https://lcpq.github.io/QUESTDB_website/references/</link>
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<pubDate>Mon, 01 Jan 0001 00:00:00 +0000</pubDate>
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<author>mveril@irsamc.ups-tlse.fr (M. Véril)</author>
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<guid>https://lcpq.github.io/QUESTDB_website/references/</guid>
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_aug-cc-pVTZ.dat","abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat","abs/naphthalene_EOM-MP2_aug-cc-pVTZ.dat","abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat","abs/naphthalene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat","abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat","abs/naphthalene_TBE_aug-cc-pVTZ.dat","abs/nco_RO-CC3_aug-cc-pVTZ.dat","abs/nco_RO-CCSD_aug-cc-pVTZ.dat","abs/nco_TBE_aug-cc-pVTZ.dat","abs/nco_U-CC3_aug-cc-pVTZ.dat","abs/nco_U-CCSD_aug-cc-pVTZ.dat","abs/nh2_RO-CCSD_aug-cc-pVTZ.dat","abs/nh2_U-CCSD_aug-cc-pVTZ.dat","abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat","abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat","abs/nitromethyl_TBE_aug-cc-pVTZ.dat","abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat","abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat","abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat","abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat","abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat","abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat","abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat","abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat","abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_double.dat","abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat","abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat","abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat","abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat","abs/nitrosomethane_CC2_aug-cc-pVTZ.dat","abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat","abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat","abs/nitrosomethane_CC3_6-31+G(d).dat","abs/nitrosomethane_CC3_6-31+G(d)_double.dat","abs/nitrosomethane_CC3_aug-cc-pVDZ.dat","abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat","abs/nitrosomethane_CC3_aug-cc-pVQZ.dat","abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat","abs/nitrosomethane_CC3_aug-cc-pVTZ.dat","abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat","abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat","abs/nitrosomethane_CCSD(T)(a)_aug-cc-pVTZ.dat","abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat","abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat","abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ_double.dat","abs/nitrosomethane_CCSDT_6-31+G(d).dat","abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat","abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat","abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat","abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat","abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat","abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat","abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat","abs/nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat","abs/nitrosomethane_FCI_6-31+G(d)_double.dat","abs/nitrosomethane_FCI_aug-cc-pVDZ.dat","abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat","abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat","abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat","abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat","abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat","abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat","abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat","abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat","abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat","abs/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat","abs/nitrosomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat","abs/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","abs/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat","abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat","abs/nitrosomethane_TBE(Full)_CBS.dat","abs/nitrosomethane_TBE_CBS_double.dat","abs/nitrosomethane_TBE_aug-cc-pVTZ.dat","abs/nitrosomethane_TBE_aug-cc-pVTZ_double.dat","abs/nitrosomethane_exp.dat","abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat","abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat","abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat","abs/nitroxyl_ADC(3)_aug-cc-pVTZ_double.dat","abs/nitroxyl_CASPT2_6-31+G(d)_double.dat","abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat","abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat","abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat","abs/nitroxyl_CC2_aug-cc-pVTZ.dat","abs/nitroxyl_CC3_6-31+G(d)_double.dat","abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat","abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat","abs/nitroxyl_CC3_aug-cc-pVTZ.dat","abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat","abs/nitroxyl_CCSD(T)(a)_aug-cc-pVTZ.dat","abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat","abs/nitroxyl_CCSDT-3_aug-cc-pVTZ.dat","abs/nitroxyl_CCSDT-3_aug-cc-pVTZ_double.dat","abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat","abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat","abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat","abs/nitroxyl_CCSDT_6-31+G(d)_double.dat","abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat","abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat","abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat","abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat","abs/nitroxyl_CCSD_aug-cc-pVTZ.dat","abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat","abs/nitroxyl_EOM-MP2_aug-cc-pVTZ.dat","abs/nitroxyl_FCI_6-31+G(d)_double.dat","abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat","abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat","abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat","abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat","abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat","abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat","abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat","abs/nitroxyl_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return files } function getFluoFilesName(){ var 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return files } window.onload = async function () { processingIndicator.isActive = true const setsSec = $('#publis_sets') var myDB = await indexDB.loadAsync() const sets = myDB.sets var odois=[] for (const [setName,dois] of sets) { if (dois.</description>
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<item>
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<title>Subsets</title>
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<link>https://lcpq.github.io/QUESTDB_website/subsets/</link>
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<pubDate>Mon, 01 Jan 0001 00:00:00 +0000</pubDate>
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<author>mveril@irsamc.ups-tlse.fr (M. Véril)</author>
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<guid>https://lcpq.github.io/QUESTDB_website/subsets/</guid>
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<description>The QUEST database provides theoretical best estimates (TBEs) for more than 600 highly-accurate excitation energies of various natures (valence, Rydberg, \(n \rightarrow \pi^\star\) , \(\pi \rightarrow \pi^\star\) , singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatomic structures, etc.</description>
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</item>
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<item>
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<title>view</title>
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<link>https://lcpq.github.io/QUESTDB_website/view/</link>
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<pubDate>Mon, 01 Jan 0001 00:00:00 +0000</pubDate>
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<author>mveril@irsamc.ups-tlse.fr (M. Véril)</author>
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<guid>https://lcpq.github.io/QUESTDB_website/view/</guid>
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<description>window.onload = async function () { if (typeof (navigator.clipboard) == 'undefined' || typeof (navigator.clipboard.writeText) === 'undefined') { btn_clip = document.getElementById("btn_clip"); btn_clip.disabled = true; var browsers = {}; browsers["Chromium"] = "https://chromium.woolyss.com/download"; browsers["Firefox"] = "https://www.mozilla.org/fr/firefox"; var recomsting = "We recomend to use Firefox or a Chromium based browser like Google Chrome"; btn_clip.title = 'This feature is not supported in this bowser\n' + recomsting; var mystr = 'navigator.clipboard.writeText() not supported in this browser\n' + recomsting; for (var key in browsers) { mystr += "</description>
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