Published April 29, 2026
| Version v1.0
Dataset
Open
WUKWIJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of WUKWIJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol901561j (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.846 |
| E(S2) SA-CASSCF / eV | 5.845 |
| E(T1) SA-CASSCF / eV | 2.67 |
| E(T2) SA-CASSCF / eV | 3.109 |
| f(S1) SA-CASSCF | 1.59e-05 |
| f(S2) SA-CASSCF | 0.013061838 |
| E(S1) SC-NEVPT2 / eV | 2.816 |
| E(S2) SC-NEVPT2 / eV | 5.151 |
| E(T1) SC-NEVPT2 / eV | 2.668 |
| E(T2) SC-NEVPT2 / eV | 3.314 |
| f(S1) SC-NEVPT2 | 1.57e-05 |
| f(S2) SC-NEVPT2 | 0.0115129 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WUKWIJ |
| SMILES | CCOC(=O)C1=C(OC(S1)=NC(=S)NC(=O)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C20H16N2O4S2/c1-2-25-18(24)16-15(13-9-5-3-6-10-13)26-20(28-16)22-19(27)21-17(23)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,21,23,27) |
| Molecular Formula | C20 H16 N2 O4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WUKWIJ&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* |