PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-08-25 13:41:50 +02:00
Code Releases Activity

deploy: a2374f8754

Browse Source
This commit is contained in:
pfloos 2021-12-03 19:24:07 +00:00
parent 426e6bf368
commit f0f3397062
1 changed files with 1 additions and 14 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

15
subsets/index.html
View File

@ -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.</p>
<h3 id="quest6referencesquest236"><a href="https://lcpq.github.io/QUESTDB_website/references#QUEST%236">QUEST#6</a></h3>
<p>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.</p>
<div class="box" >
<figure itemprop="associatedMedia" itemscope itemtype="http://schema.org/ImageObject">
<div class="img">
<img itemprop="thumbnail" src="https://lcpq.github.io/QUESTDB_website/img/subsets.png" alt="/img/subsets.png"/>
</div>
<a href="https://lcpq.github.io/QUESTDB_website/img/subsets.png" itemprop="contentUrl"></a>
<figcaption><h4>Composition of first five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies</h4>
</figcaption>
</figure>
</div>
<h3 id="quest7referencesquest237"><a href="https://lcpq.github.io/QUESTDB_website/references#QUEST%237">QUEST#7</a></h3>
<p>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.</p>