From c69561cbab143f71668f786ad4b11d61e1d2b431 Mon Sep 17 00:00:00 2001 From: pfloos Date: Fri, 3 Dec 2021 19:33:27 +0000 Subject: [PATCH] deploy: c049155b62e052f072f2204c72d07e75ddaec250 --- index.xml | 2 +- subsets/index.html | 23 ++++++++++++++++------- 2 files changed, 17 insertions(+), 8 deletions(-) diff --git a/index.xml b/index.xml index 76f23adf..36dd5fe7 100644 --- a/index.xml +++ b/index.xml @@ -32,7 +32,7 @@ Mon, 01 Jan 0001 00:00:00 +0000 mveril@irsamc.ups-tlse.fr (M. Véril) https://lcpq.github.io/QUESTDB_website/subsets/ - 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, charge transfer, and double excitations) for molecules ranging from diatomics to bicyclic molecules (see below). 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. + 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, charge transfer, and double excitations) for molecules ranging from diatomics to bicyclic compounds (see below). 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. diff --git a/subsets/index.html b/subsets/index.html index 22a0e5e7..a54240e8 100644 --- a/subsets/index.html +++ b/subsets/index.html @@ -8,7 +8,7 @@ Subsets - QUEST: a database of highly-accurate excitation energies - + - + @@ -293,7 +293,7 @@ MathJax.Hub.Config({ -, singlet, doublet, triplet, charge transfer, and double excitations) for molecules ranging from diatomics to bicyclic molecules (see below). +, singlet, doublet, triplet, charge transfer, and double excitations) for molecules ranging from diatomics to bicyclic compounds (see below). 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. The molecules included in the QUEST dataset have been systematically optimized at the CC3/aug-cc-pVTZ level of theory, except for a very few cases. The QUEST dataset of vertical excitations is composed by 7 subsets:

@@ -664,11 +664,20 @@ We further performed high-order CC calculations to ascertain these estimates.

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, +

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.

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.

+We provide aug-cc-pVTZ reference vertical excitation energies for 91 excited states of these relatively large systems using CC3 and CCSDT.