From 242dde167e49d9dc60659966cda02400f820d7f5 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 3 Dec 2021 20:27:26 +0100 Subject: [PATCH] CT --- content/subsets.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/content/subsets.md b/content/subsets.md index 8f2b6e87..67db7cc6 100644 --- a/content/subsets.md +++ b/content/subsets.md @@ -4,12 +4,12 @@ date: 2020-09-10 15:00 draft: false --- -The QUEST database provides theoretical best estimates (TBEs) for more than 600 highly-accurate excitation energies of various natures (valence, Rydberg, {{< tex "n \rightarrow \pi^\star" >}}, {{< tex "\pi \rightarrow \pi^\star" >}}, singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. +The QUEST database provides theoretical best estimates (TBEs) for more than 600 highly-accurate excitation energies of various natures (valence, Rydberg, {{< tex "n \rightarrow \pi^\star" >}}, {{< tex "\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 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 5 subsets: +The QUEST dataset of vertical excitations is composed by 7 subsets: -{{< figure src="/img/subsets.png" title="Composition of each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies" >}} +{{< figure src="/img/subsets.png" title="Composition of each of the seven subsets making up the present QUEST dataset of highly-accurate vertical excitation energies" >}} {{< figure src="/img/molecules.png" title="Molecules each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies: QUEST#1 (red), QUEST#2 (magenta and/or underlined), QUEST#3 (black), QUEST#4 (green), and QUEST#5 (blue)." >}}