Published April 29, 2026
| Version v1.0
Dataset
Open
PEKGAN
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEKGAN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(33.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/bcsj.66.513 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.426 |
| E(S2) SA-CASSCF / eV | 6.565 |
| E(T1) SA-CASSCF / eV | 3.571 |
| E(T2) SA-CASSCF / eV | 3.596 |
| f(S1) SA-CASSCF | 0.000146933 |
| f(S2) SA-CASSCF | 0.051424782 |
| E(S1) SC-NEVPT2 / eV | 2.694 |
| E(S2) SC-NEVPT2 / eV | 5.198 |
| E(T1) SC-NEVPT2 / eV | 3.466 |
| E(T2) SC-NEVPT2 / eV | 3.616 |
| f(S1) SC-NEVPT2 | 7.29e-05 |
| f(S2) SC-NEVPT2 | 0.040713652 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEKGAN |
| SMILES | CC1SC2=C(SC1C)SC(S2)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C12H12S8/c1-5-6(2)16-10-9(15-5)19-12(20-10)11-17-7-8(18-11)14-4-3-13-7/h5-6H,3-4H2,1-2H3 |
| Molecular Formula | C12 H12 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEKGAN&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* |