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@ -59,7 +59,7 @@
"headline": "Subsets", "headline": "Subsets",
"description" : "The QUEST database provides theoretical best estimates (TBEs) for more than 500 highly-accurate excitation energies of various natures (valence, Rydberg, \\(n \\rightarrow \\pi^\\star\\) , \\(\\pi \\rightarrow \\pi^\\star\\) , singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatomic structures, etc.", "description" : "The QUEST database provides theoretical best estimates (TBEs) for more than 500 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.",
"inLanguage" : "en", "inLanguage" : "en",
"wordCount": 891 , "wordCount": 890 ,
"datePublished" : "0001-01-01T00:00:00", "datePublished" : "0001-01-01T00:00:00",
"dateModified" : "0001-01-01T00:00:00", "dateModified" : "0001-01-01T00:00:00",
"image" : "https:\/\/lcpq.github.io\/QUESTDB_website\/img\/TOC_JPCL.png", "image" : "https:\/\/lcpq.github.io\/QUESTDB_website\/img\/TOC_JPCL.png",
@ -663,7 +663,6 @@ We further performed high-order CC calculations to ascertain these estimates.</p
<p>The QUEST#5 subset is composed by additional accurate excitation energies that we have produced for the present article. This new set gathers 13 new systems composed by small molecules as well as larger molecules: aza-naphthalene, benzoquinone, cyclopentadienone, cyclopentadienethione, diazirine, hexatriene, maleimide, naphthalene, nitroxyl, octatetraene, streptocyanine-C3, streptocyanine-C5, and thioacrolein. For these new transitions, we generated quality vertical energies, the vast majority being obtained at the CCSDT level, and we consider that, out of these 80 new transitions, 55 of them can be labeled <p>The QUEST#5 subset is composed by additional accurate excitation energies that we have produced for the present article. This new set gathers 13 new systems composed by small molecules as well as larger molecules: aza-naphthalene, benzoquinone, cyclopentadienone, cyclopentadienethione, diazirine, hexatriene, maleimide, naphthalene, nitroxyl, octatetraene, streptocyanine-C3, streptocyanine-C5, and thioacrolein. For these new transitions, we generated quality vertical energies, the vast majority being obtained at the CCSDT level, and we consider that, out of these 80 new transitions, 55 of them can be labeled
as &ldquo;safe&rdquo;, i.e., considered as chemically accurate or within 0.05 eV of the FCI limit for the given geometry and basis set. as &ldquo;safe&rdquo;, i.e., considered as chemically accurate or within 0.05 eV of the FCI limit for the given geometry and basis set.
are made with literature data.</p> are made with literature data.</p>
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