Published April 29, 2026
| Version v1.0
Dataset
Open
TETYIA
Description
Excited state energies, ORCA output file and optimised ground state geometry of TETYIA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cm9504899 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.594 |
| E(S2) SA-CASSCF / eV | 5.112 |
| E(T1) SA-CASSCF / eV | 2.742 |
| E(T2) SA-CASSCF / eV | 3.266 |
| f(S1) SA-CASSCF | 2.06e-06 |
| f(S2) SA-CASSCF | 2.338165986 |
| E(S1) SC-NEVPT2 / eV | 3.447 |
| E(S2) SC-NEVPT2 / eV | 3.472 |
| E(T1) SC-NEVPT2 / eV | 2.227 |
| E(T2) SC-NEVPT2 / eV | 3.236 |
| f(S1) SC-NEVPT2 | 1.99e-06 |
| f(S2) SC-NEVPT2 | 1.576505989 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TETYIA |
| SMILES | COc1ccc(C=CC=CC=CC=O)cc1SC |
| InChI | InChI=1S/C15H16O2S/c1-17-14-10-9-13(12-15(14)18-2)8-6-4-3-5-7-11-16/h3-12H,1-2H3 |
| Molecular Formula | C15 H16 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TETYIA&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* |