Published April 29, 2026
| Version v1.0
Dataset
Open
KOFKUN
Description
Excited state energies, ORCA output file and optimised ground state geometry of KOFKUN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(73.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5258/ecrystals/412 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.42 |
| E(S2) SA-CASSCF / eV | 5.682 |
| E(T1) SA-CASSCF / eV | 3.825 |
| E(T2) SA-CASSCF / eV | 3.89 |
| f(S1) SA-CASSCF | 0.041749356 |
| f(S2) SA-CASSCF | 0.018332969 |
| E(S1) SC-NEVPT2 / eV | 5.048 |
| E(S2) SC-NEVPT2 / eV | 5.376 |
| E(T1) SC-NEVPT2 / eV | 3.843 |
| E(T2) SC-NEVPT2 / eV | 3.917 |
| f(S1) SC-NEVPT2 | 0.038886698 |
| f(S2) SC-NEVPT2 | 0.017344805 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KOFKUN |
| SMILES | S1C=CC=C1c1c2SC(Sc2cc2SC=Cc12)=C1Sc2cc3SC=Cc3c(C3=CC=CS3)c2S1 |
| InChI | InChI=1S/C26H12S8/c1-3-15(27-7-1)21-13-5-9-29-17(13)11-19-23(21)33-25(31-19)26-32-20-12-18-14(6-10-30-18)22(24(20)34-26)16-4-2-8-28-16/h1-12H |
| Molecular Formula | C26 H12 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KOFKUN&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* |