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