PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-11-03 12:43:51 +01:00
Code Releases Activity

CT

Browse Source
This commit is contained in:
Pierre-Francois Loos 2021-12-03 20:31:14 +01:00
parent 242dde167e
commit 080ed64d6d
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
content/subsets.md
View File

@ -45,13 +45,13 @@ as "safe", i.e., considered as chemically accurate or within 0.05 eV of the FCI
are made with literature data.
### [QUEST#6](/references#QUEST%236)
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, {{< tex "\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](/references#QUEST%237)
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.
{{< figure src="/img/CT.png" title="Molecules of the QUEST#6 of QUEST#7 subsets" >}}