From 169a0feec6ac0d29612fd8ffa6946e040b568cd5 Mon Sep 17 00:00:00 2001 From: pfloos Date: Fri, 3 Dec 2021 11:49:26 +0000 Subject: [PATCH] deploy: 0c43f9a336b8456be0a1d42987c5f58e8d45cd52 --- subsets/index.html | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/subsets/index.html b/subsets/index.html index f47519b5..fa91347d 100644 --- a/subsets/index.html +++ b/subsets/index.html @@ -59,7 +59,7 @@ "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.", "inLanguage" : "en", - "wordCount": 891 , + "wordCount": 890 , "datePublished" : "0001-01-01T00:00:00", "dateModified" : "0001-01-01T00:00:00", "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.

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 “safe”, 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.

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