From a2374f8754e9b2d14cd7bef014cfca86cd6efece Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 3 Dec 2021 20:23:20 +0100 Subject: [PATCH] CT --- content/subsets.md | 2 -- 1 file changed, 2 deletions(-) diff --git a/content/subsets.md b/content/subsets.md index fda2481b..8f2b6e87 100644 --- a/content/subsets.md +++ b/content/subsets.md @@ -48,8 +48,6 @@ are made with literature data. 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. -{{< figure src="/img/subsets.png" title="Composition of first five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies" >}} - ### [QUEST#7](/references#QUEST%237) 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).