Published April 29, 2026
| Version v1.0
Dataset
Open
KERNAW
Description
Excited state energies, ORCA output file and optimised ground state geometry of KERNAW. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/bcsj.62.2252 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.932 |
| E(S2) SA-CASSCF / eV | 6.114 |
| E(T1) SA-CASSCF / eV | 3.543 |
| E(T2) SA-CASSCF / eV | 3.592 |
| f(S1) SA-CASSCF | 0.001978903 |
| f(S2) SA-CASSCF | 0.087167197 |
| E(S1) SC-NEVPT2 / eV | 2.352 |
| E(S2) SC-NEVPT2 / eV | 3.758 |
| E(T1) SC-NEVPT2 / eV | 3.336 |
| E(T2) SC-NEVPT2 / eV | 3.446 |
| f(S1) SC-NEVPT2 | 0.000943621 |
| f(S2) SC-NEVPT2 | 0.053585462 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KERNAW |
| SMILES | CSe C1=C(SC(S1)=C1SC(=C(S1)Se C)Se C)Se C |
| InChI | InChI=1S/C10H12S4Se4/c1-15-7-8(16-2)12-5(11-7)6-13-9(17-3)10(14-6)18-4/h1-4H3 |
| Molecular Formula | C10 H12 S4 Se4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KERNAW&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* |