Published April 29, 2026
| Version v1.0
Dataset
Open
KUSLEP
Description
Excited state energies, ORCA output file and optimised ground state geometry of KUSLEP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(70.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/bcsj.65.1878 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.469 |
| E(S2) SA-CASSCF / eV | 6.551 |
| E(T1) SA-CASSCF / eV | 3.6 |
| E(T2) SA-CASSCF / eV | 3.666 |
| f(S1) SA-CASSCF | 8.3e-05 |
| f(S2) SA-CASSCF | 0.076933003 |
| E(S1) SC-NEVPT2 / eV | 2.822 |
| E(S2) SC-NEVPT2 / eV | 4.542 |
| E(T1) SC-NEVPT2 / eV | 3.399 |
| E(T2) SC-NEVPT2 / eV | 3.703 |
| f(S1) SC-NEVPT2 | 4.28e-05 |
| f(S2) SC-NEVPT2 | 0.053337553 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KUSLEP |
| SMILES | CCCSC1=C(SCCC)SC(S1)=C1SC(=C(SCCC)S1)SCCC |
| InChI | InChI=1S/C18H28S8/c1-5-9-19-13-14(20-10-6-2)24-17(23-13)18-25-15(21-11-7-3)16(26-18)22-12-8-4/h5-12H2,1-4H3 |
| Molecular Formula | C18 H28 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KUSLEP&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* |