Published April 29, 2026
| Version v1.0
Dataset
Open
TOCKED
Description
Excited state energies, ORCA output file and optimised ground state geometry of TOCKED. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4RA00131A (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.939 |
| E(S2) SA-CASSCF / eV | 6.178 |
| E(T1) SA-CASSCF / eV | 3.189 |
| E(T2) SA-CASSCF / eV | 3.316 |
| f(S1) SA-CASSCF | 0.044239718 |
| f(S2) SA-CASSCF | 0.10350981 |
| E(S1) SC-NEVPT2 / eV | 5.512 |
| E(S2) SC-NEVPT2 / eV | 5.864 |
| E(T1) SC-NEVPT2 / eV | 3.204 |
| E(T2) SC-NEVPT2 / eV | 3.587 |
| f(S1) SC-NEVPT2 | 0.043683964 |
| f(S2) SC-NEVPT2 | 0.092349889 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TOCKED |
| SMILES | CCCCN1C(=O)C(SC1=CC(=O)C1=CC=CS1)=CC(=O)OC |
| InChI | InChI=1S/C16H17NO4S2/c1-3-4-7-17-14(9-11(18)12-6-5-8-22-12)23-13(16(17)20)10-15(19)21-2/h5-6,8-10H,3-4,7H2,1-2H3 |
| Molecular Formula | C16 H17 N1 O4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TOCKED&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* |