Published April 29, 2026
| Version v1.0
Dataset
Open
WUKHOB
Description
Excited state energies, ORCA output file and optimised ground state geometry of WUKHOB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(25.6 MB)
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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 | 5.094 |
| E(S2) SA-CASSCF / eV | 6.237 |
| E(T1) SA-CASSCF / eV | 3.535 |
| E(T2) SA-CASSCF / eV | 3.574 |
| f(S1) SA-CASSCF | 0.013640494 |
| f(S2) SA-CASSCF | 0.076632608 |
| E(S1) SC-NEVPT2 / eV | 2.857 |
| E(S2) SC-NEVPT2 / eV | 4.552 |
| E(T1) SC-NEVPT2 / eV | 3.319 |
| E(T2) SC-NEVPT2 / eV | 3.493 |
| f(S1) SC-NEVPT2 | 0.007648874 |
| f(S2) SC-NEVPT2 | 0.055931178 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WUKHOB |
| SMILES | C1CC2=C(CO1)SC(S2)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C11H10OS6/c1-2-12-5-7-6(1)15-10(16-7)11-17-8-9(18-11)14-4-3-13-8/h1-5H2 |
| Molecular Formula | C11 H10 O1 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WUKHOB&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* |