From f0f3397062462cf4dd17ceb7f2dbb789de68a04d Mon Sep 17 00:00:00 2001 From: pfloos Date: Fri, 3 Dec 2021 19:24:07 +0000 Subject: [PATCH] deploy: a2374f8754e9b2d14cd7bef014cfca86cd6efece --- subsets/index.html | 15 +-------------- 1 file changed, 1 insertion(+), 14 deletions(-) diff --git a/subsets/index.html b/subsets/index.html index f3f27817..a22e30b5 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 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.", "inLanguage" : "en", - "wordCount": 1035 , + "wordCount": 1019 , "datePublished" : "0001-01-01T00:00:00", "dateModified" : "0001-01-01T00:00:00", "image" : "https:\/\/lcpq.github.io\/QUESTDB_website\/img\/TOC_JPCL.png", @@ -666,19 +666,6 @@ are made with literature data.

QUEST#6

This set provides a series of highly accurate vertical excitation energies for 30 (mild or strong) charge-transfer transitions obtained in 17 compounds (aminobenzonitrile, aniline, azulene, benzonitrile, benzothiadiazole, dimethylaminobenzonitrile, dimethylaniline, dipeptide, $\beta$-dipeptide, hydrogen chloride, nitroaniline, nitrobenzene, nitrodimethylaniline, nitropyridine N-oxide, N-phenylpyrrole, phthalazine, and quinoxaline] computed from CCSDT/cc-pVDZ excitation energies determined corrected by CC3/CCSDT-3 energies obtained with the cc-pVTZ basis with further basis set corrections (up to aug-cc-pVQZ) obtained at the CCSD and CC2 levels.

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Composition of first five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies

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QUEST#7

The QUEST#7 subset is composed by 91 vertical excitation energies of 10 bicyclic molecules (azulene, benzoxadiazole, benzothiadiazole, diketopyrrolopyrrole, furofuran, phthalazine, pyrrolopyrrole, quinoxaline, tetrathiafulvalene, and thienothiophene). In total, we provide aug-cc-pVTZ reference vertical excitation energies for these 91 excited states of these relatively large systems using CC3 and CCSDT.