Published April 29, 2026
| Version v1.0
Dataset
Open
WUKHER
Description
Excited state energies, ORCA output file and optimised ground state geometry of WUKHER. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(27.5 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:a36e9d82bdc116df77cf4abbaba2484a
|
27.5 MB | Download |
|
md5:ddda61fe657bbf3fbbe80bd2a50527e5
|
1.5 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.synthmet.2015.05.023 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.622 |
| E(S2) SA-CASSCF / eV | 6.381 |
| E(T1) SA-CASSCF / eV | 3.583 |
| E(T2) SA-CASSCF / eV | 4.212 |
| f(S1) SA-CASSCF | 0.000172554 |
| f(S2) SA-CASSCF | 0.685089819 |
| E(S1) SC-NEVPT2 / eV | 2.434 |
| E(S2) SC-NEVPT2 / eV | 4.142 |
| E(T1) SC-NEVPT2 / eV | 2.38 |
| E(T2) SC-NEVPT2 / eV | 3.017 |
| f(S1) SC-NEVPT2 | 9.09e-05 |
| f(S2) SC-NEVPT2 | 0.444725164 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WUKHER |
| SMILES | C1CC2=C(CS1)SC(S2)=C1SC2=C(CSCC2)S1 |
| InChI | InChI=1S/C12H12S6/c1-3-13-5-9-7(1)15-11(17-9)12-16-8-2-4-14-6-10(8)18-12/h1-6H2 |
| Molecular Formula | C12 H12 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WUKHER&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |