Published April 29, 2026
| Version v1.0
Dataset
Open
KIGYAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of KIGYAC. Full dataset available here: BenchmarkSet1500.csv.
Files
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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 | 4.936 |
| E(S2) SA-CASSCF / eV | 6.324 |
| E(T1) SA-CASSCF / eV | 3.45 |
| E(T2) SA-CASSCF / eV | 3.908 |
| f(S1) SA-CASSCF | 0.286132753 |
| f(S2) SA-CASSCF | 0.100457136 |
| E(S1) SC-NEVPT2 / eV | 2.35 |
| E(S2) SC-NEVPT2 / eV | 2.951 |
| E(T1) SC-NEVPT2 / eV | 2.616 |
| E(T2) SC-NEVPT2 / eV | 3.308 |
| f(S1) SC-NEVPT2 | 0.171058349 |
| f(S2) SC-NEVPT2 | 0.03733164 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KIGYAC |
| SMILES | Clc1cccc(SC2=C(SC(S2)=C2SC(=C(S2)Sc2cccc(Cl)c2)Sc2cccc(Cl)c2)Sc2cccc(Cl)c2)c1 |
| InChI | InChI=1S/C30H16Cl4S8/c31-17-5-1-9-21(13-17)35-25-26(36-22-10-2-6-18(32)14-22)40-29(39-25)30-41-27(37-23-11-3-7-19(33)15-23)28(42-30)38-24-12-4-8-20(34)16-24/h1-16H |
| Molecular Formula | C30 H16 Cl4 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KIGYAC&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* |