Published April 29, 2026
| Version v1.0
Dataset
Open
WUKHUH
Description
Excited state energies, ORCA output file and optimised ground state geometry of WUKHUH. Full dataset available here: BenchmarkSet1500.csv.
Files
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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 | 4.693 |
| E(S2) SA-CASSCF / eV | 6.512 |
| E(T1) SA-CASSCF / eV | 3.683 |
| E(T2) SA-CASSCF / eV | 3.803 |
| f(S1) SA-CASSCF | 0.003536785 |
| f(S2) SA-CASSCF | 0.050829836 |
| E(S1) SC-NEVPT2 / eV | 2.699 |
| E(S2) SC-NEVPT2 / eV | 4.692 |
| E(T1) SC-NEVPT2 / eV | 3.351 |
| E(T2) SC-NEVPT2 / eV | 3.66 |
| f(S1) SC-NEVPT2 | 0.002033982 |
| f(S2) SC-NEVPT2 | 0.03662384 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WUKHUH |
| SMILES | C1CC2=C(CS1)SC(S2)=C1SC=CS1 |
| InChI | InChI=1S/C9H8S5/c1-2-10-5-7-6(1)13-9(14-7)8-11-3-4-12-8/h3-4H,1-2,5H2 |
| Molecular Formula | C9 H8 S5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WUKHUH&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* |