Published April 29, 2026
| Version v1.0
Dataset
Open
SUNDEK
Description
Excited state energies, ORCA output file and optimised ground state geometry of SUNDEK. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-1994-25510 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.397 |
| E(S2) SA-CASSCF / eV | 5.701 |
| E(T1) SA-CASSCF / eV | 3.989 |
| E(T2) SA-CASSCF / eV | 4.094 |
| f(S1) SA-CASSCF | 0.000344772 |
| f(S2) SA-CASSCF | 0.336420411 |
| E(S1) SC-NEVPT2 / eV | 2.729 |
| E(S2) SC-NEVPT2 / eV | 3.781 |
| E(T1) SC-NEVPT2 / eV | 3.24 |
| E(T2) SC-NEVPT2 / eV | 3.37 |
| f(S1) SC-NEVPT2 | 0.000214019 |
| f(S2) SC-NEVPT2 | 0.223135291 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SUNDEK |
| SMILES | CC(=O)OCC1=CSC(S1)=C1SC=CS1 |
| InChI | InChI=1S/C9H8O2S4/c1-6(10)11-4-7-5-14-9(15-7)8-12-2-3-13-8/h2-3,5H,4H2,1H3 |
| Molecular Formula | C9 H8 O2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SUNDEK&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* |