Published April 29, 2026
| Version v1.0
Dataset
Open
YATYEX
Description
Excited state energies, ORCA output file and optimised ground state geometry of YATYEX. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/cl.1992.2321 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.029 |
| E(S2) SA-CASSCF / eV | 7.447 |
| E(T1) SA-CASSCF / eV | 3.723 |
| E(T2) SA-CASSCF / eV | 3.723 |
| f(S1) SA-CASSCF | 6.41e-07 |
| f(S2) SA-CASSCF | 0.0 |
| E(S1) SC-NEVPT2 / eV | 2.848 |
| E(S2) SC-NEVPT2 / eV | 7.81 |
| E(T1) SC-NEVPT2 / eV | 2.682 |
| E(T2) SC-NEVPT2 / eV | 3.923 |
| f(S1) SC-NEVPT2 | 3.63e-07 |
| f(S2) SC-NEVPT2 | 0.0 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YATYEX |
| SMILES | CSC1=C(SC)SC(S1)=C1SC2=C(S1)SC(S2)=C1SC(=C(SC)S1)SC |
| InChI | InChI=1S/C14H12S12/c1-15-5-6(16-2)20-9(19-5)11-23-13-14(24-11)26-12(25-13)10-21-7(17-3)8(18-4)22-10/h1-4H3 |
| Molecular Formula | C14 H12 S12 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YATYEX&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* |