Published April 29, 2026
| Version v1.0
Dataset
Open
YALJON
Description
Excited state energies, ORCA output file and optimised ground state geometry of YALJON. Full dataset available here: BenchmarkSet1500.csv.
Files
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(41.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.joc.6b01802 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.622 |
| E(S2) SA-CASSCF / eV | 4.844 |
| E(T1) SA-CASSCF / eV | 2.933 |
| E(T2) SA-CASSCF / eV | 3.133 |
| f(S1) SA-CASSCF | 0.367730613 |
| f(S2) SA-CASSCF | 0.364387284 |
| E(S1) SC-NEVPT2 / eV | 3.41 |
| E(S2) SC-NEVPT2 / eV | 3.569 |
| E(T1) SC-NEVPT2 / eV | 2.697 |
| E(T2) SC-NEVPT2 / eV | 2.959 |
| f(S1) SC-NEVPT2 | 0.271341483 |
| f(S2) SC-NEVPT2 | 0.268491944 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YALJON |
| SMILES | CSC1=C(SC(S1)=CC(=O)c1ccccc1)C(=O)c1ccccc1 |
| InChI | InChI=1S/C19H14O2S3/c1-22-19-18(17(21)14-10-6-3-7-11-14)23-16(24-19)12-15(20)13-8-4-2-5-9-13/h2-12H,1H3 |
| Molecular Formula | C19 H14 O2 S3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YALJON&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* |