Published April 29, 2026
| Version v1.0
Dataset
Open
DETSON
Description
Excited state energies, ORCA output file and optimised ground state geometry of DETSON. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/adsc.201701417 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.203 |
| E(S2) SA-CASSCF / eV | 6.603 |
| E(T1) SA-CASSCF / eV | 3.35 |
| E(T2) SA-CASSCF / eV | 4.375 |
| f(S1) SA-CASSCF | 0.797155483 |
| f(S2) SA-CASSCF | 0.369845395 |
| E(S1) SC-NEVPT2 / eV | 4.046 |
| E(S2) SC-NEVPT2 / eV | 5.445 |
| E(T1) SC-NEVPT2 / eV | 3.173 |
| E(T2) SC-NEVPT2 / eV | 4.248 |
| f(S1) SC-NEVPT2 | 0.520054946 |
| f(S2) SC-NEVPT2 | 0.304961816 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DETSON |
| SMILES | CC(=O)c1ccc(cc1)C(Sc1ccccc1)=CSc1ccccc1 |
| InChI | InChI=1S/C22H18OS2/c1-17(23)18-12-14-19(15-13-18)22(25-21-10-6-3-7-11-21)16-24-20-8-4-2-5-9-20/h2-16H,1H3 |
| Molecular Formula | C22 H18 O1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DETSON&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* |