Published April 29, 2026
| Version v1.0
Dataset
Open
SOWLUN
Description
Excited state energies, ORCA output file and optimised ground state geometry of SOWLUN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol4014359 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.387 |
| E(S2) SA-CASSCF / eV | 6.929 |
| E(T1) SA-CASSCF / eV | 3.612 |
| E(T2) SA-CASSCF / eV | 4.141 |
| f(S1) SA-CASSCF | 0.65054612 |
| f(S2) SA-CASSCF | 0.635898988 |
| E(S1) SC-NEVPT2 / eV | 4.076 |
| E(S2) SC-NEVPT2 / eV | 4.409 |
| E(T1) SC-NEVPT2 / eV | 3.487 |
| E(T2) SC-NEVPT2 / eV | 4.042 |
| f(S1) SC-NEVPT2 | 0.415133187 |
| f(S2) SC-NEVPT2 | 0.404619379 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SOWLUN |
| SMILES | COc1ccc(OCC2=Cc3ccccc3OC2=NS(=O)(=O)c2ccc(C)cc2)cc1 |
| InChI | InChI=1S/C24H21NO5S/c1-17-7-13-22(14-8-17)31(26,27)25-24-19(15-18-5-3-4-6-23(18)30-24)16-29-21-11-9-20(28-2)10-12-21/h3-15H,16H2,1-2H3 |
| Molecular Formula | C24 H21 N1 O5 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SOWLUN&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* |