Published April 29, 2026
| Version v1.0
Dataset
Open
KIGYUW
Description
Excited state energies, ORCA output file and optimised ground state geometry of KIGYUW. Full dataset available here: BenchmarkSet1500.csv.
Files
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(135.2 MB)
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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 | 4.688 |
| E(S2) SA-CASSCF / eV | 5.708 |
| E(T1) SA-CASSCF / eV | 3.642 |
| E(T2) SA-CASSCF / eV | 4.202 |
| f(S1) SA-CASSCF | 0.094066652 |
| f(S2) SA-CASSCF | 0.104311381 |
| E(S1) SC-NEVPT2 / eV | 2.823 |
| E(S2) SC-NEVPT2 / eV | 2.9 |
| E(T1) SC-NEVPT2 / eV | 2.589 |
| E(T2) SC-NEVPT2 / eV | 3.285 |
| f(S1) SC-NEVPT2 | 0.056641395 |
| f(S2) SC-NEVPT2 | 0.052992124 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KIGYUW |
| SMILES | Cc1ccc(SC2=C(SC(S2)=C2SC(=C(S2)Sc2ccc(C)cc2)Sc2ccc(C)cc2)Sc2ccc(C)cc2)cc1 |
| InChI | InChI=1S/C34H28S8/c1-21-5-13-25(14-6-21)35-29-30(36-26-15-7-22(2)8-16-26)40-33(39-29)34-41-31(37-27-17-9-23(3)10-18-27)32(42-34)38-28-19-11-24(4)12-20-28/h5-20H,1-4H3 |
| Molecular Formula | C34 H28 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KIGYUW&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* |