Published April 29, 2026
| Version v1.0
Dataset
Open
KIGSOK
Description
Excited state energies, ORCA output file and optimised ground state geometry of KIGSOK. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201301819 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.865 |
| E(S2) SA-CASSCF / eV | 6.418 |
| E(T1) SA-CASSCF / eV | 3.469 |
| E(T2) SA-CASSCF / eV | 3.954 |
| f(S1) SA-CASSCF | 0.240497719 |
| f(S2) SA-CASSCF | 0.091538274 |
| E(S1) SC-NEVPT2 / eV | 2.434 |
| E(S2) SC-NEVPT2 / eV | 2.945 |
| E(T1) SC-NEVPT2 / eV | 2.653 |
| E(T2) SC-NEVPT2 / eV | 3.34 |
| f(S1) SC-NEVPT2 | 0.145582079 |
| f(S2) SC-NEVPT2 | 0.034721763 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KIGSOK |
| SMILES | S(c1ccccc1)C1=C(Sc2ccccc2)SC(S1)=C1SC(=C(S1)Sc1ccccn1)Sc1ccccn1 |
| InChI | InChI=1S/C28H18N2S8/c1-3-11-19(12-4-1)31-23-24(32-20-13-5-2-6-14-20)36-27(35-23)28-37-25(33-21-15-7-9-17-29-21)26(38-28)34-22-16-8-10-18-30-22/h1-18H |
| Molecular Formula | C28 H18 N2 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KIGSOK&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* |