PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-26 06:14:38 +01:00
Code Releases Activity

deploy: 60dc8f7411

Browse Source
This commit is contained in:
pfloos 2021-12-03 19:15:56 +00:00
parent 2e03fe9c05
commit baaa3e85cf
1 changed files with 7 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
subsets/index.html
View File

@ -59,7 +59,7 @@
"headline": "Subsets",
"description" : "The QUEST database provides theoretical best estimates (TBEs) for more than 500 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": 890 ,
"wordCount": 1012 ,
"datePublished" : "0001-01-01T00:00:00",
"dateModified" : "0001-01-01T00:00:00",
"image" : "https:\/\/lcpq.github.io\/QUESTDB_website\/img\/TOC_JPCL.png",
@ -663,6 +663,12 @@ We further performed high-order CC calculations to ascertain these estimates.</p
<p>The QUEST#5 subset is composed by additional accurate excitation energies that we have produced for the present article. This new set gathers 13 new systems composed by small molecules as well as larger molecules: aza-naphthalene, benzoquinone, cyclopentadienone, cyclopentadienethione, diazirine, hexatriene, maleimide, naphthalene, nitroxyl, octatetraene, streptocyanine-C3, streptocyanine-C5, and thioacrolein. For these new transitions, we generated quality vertical energies, the vast majority being obtained at the CCSDT level, and we consider that, out of these 80 new transitions, 55 of them can be labeled
as &ldquo;safe&rdquo;, i.e., considered as chemically accurate or within 0.05 eV of the FCI limit for the given geometry and basis set.
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>
<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>