Published April 29, 2026
| Version v1.0
Dataset
Open
WUGKOY
Description
Excited state energies, ORCA output file and optimised ground state geometry of WUGKOY. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc6dv7n (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.957 |
| E(S2) SA-CASSCF / eV | 5.397 |
| E(T1) SA-CASSCF / eV | 2.66 |
| E(T2) SA-CASSCF / eV | 3.925 |
| f(S1) SA-CASSCF | 1.451310181 |
| f(S2) SA-CASSCF | 0.27688335 |
| E(S1) SC-NEVPT2 / eV | 3.341 |
| E(S2) SC-NEVPT2 / eV | 4.494 |
| E(T1) SC-NEVPT2 / eV | 2.381 |
| E(T2) SC-NEVPT2 / eV | 3.671 |
| f(S1) SC-NEVPT2 | 0.977960445 |
| f(S2) SC-NEVPT2 | 0.230575547 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WUGKOY |
| SMILES | OC1=C(Sc2ccccc12)C=CC1=CC(=O)c2ccccc2S1 |
| InChI | InChI=1S/C19H12O2S2/c20-15-11-12(22-16-7-3-1-5-13(15)16)9-10-18-19(21)14-6-2-4-8-17(14)23-18/h1-11,21H |
| Molecular Formula | C19 H12 O2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WUGKOY&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* |