Published April 29, 2026
| Version v1.0
Dataset
Open
COSWAK
Description
Excited state energies, ORCA output file and optimised ground state geometry of COSWAK. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol502423k (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.446 |
| E(S2) SA-CASSCF / eV | 4.332 |
| E(T1) SA-CASSCF / eV | 2.288 |
| E(T2) SA-CASSCF / eV | 2.905 |
| f(S1) SA-CASSCF | 7.22e-06 |
| f(S2) SA-CASSCF | 4.45e-05 |
| E(S1) SC-NEVPT2 / eV | 2.806 |
| E(S2) SC-NEVPT2 / eV | 3.675 |
| E(T1) SC-NEVPT2 / eV | 2.653 |
| E(T2) SC-NEVPT2 / eV | 3.179 |
| f(S1) SC-NEVPT2 | 8.28e-06 |
| f(S2) SC-NEVPT2 | 3.78e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | COSWAK |
| SMILES | CN1C(=NS(=O)(=O)c2ccc(C)cc2)C(=N+ =N- )c2cccc(C)c12 |
| InChI | InChI=1S/C17H16N4O2S/c1-11-7-9-13(10-8-11)24(22,23)20-17-15(19-18)14-6-4-5-12(2)16(14)21(17)3/h4-10H,1-3H3 |
| Molecular Formula | C17 H16 N4 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=COSWAK&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* |