Published April 29, 2026
| Version v1.0
Dataset
Open
JECTEQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of JECTEQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(53.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/a801701h (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.973 |
| E(S2) SA-CASSCF / eV | 6.077 |
| E(T1) SA-CASSCF / eV | 3.529 |
| E(T2) SA-CASSCF / eV | 3.555 |
| f(S1) SA-CASSCF | 0.007267148 |
| f(S2) SA-CASSCF | 0.109919601 |
| E(S1) SC-NEVPT2 / eV | 2.4 |
| E(S2) SC-NEVPT2 / eV | 3.594 |
| E(T1) SC-NEVPT2 / eV | 3.328 |
| E(T2) SC-NEVPT2 / eV | 3.35 |
| f(S1) SC-NEVPT2 | 0.003507235 |
| f(S2) SC-NEVPT2 | 0.065005856 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JECTEQ |
| SMILES | C1CCSC2=C(SCC1)SC(S2)=C1SC2=C(SCCCCCS2)S1 |
| InChI | InChI=1S/C16H20S8/c1-3-7-17-11-12(18-8-4-1)22-15(21-11)16-23-13-14(24-16)20-10-6-2-5-9-19-13/h1-10H2 |
| Molecular Formula | C16 H20 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JECTEQ&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* |