Published April 29, 2026
| Version v1.0
Dataset
Open
KIGXUV
Description
Excited state energies, ORCA output file and optimised ground state geometry of KIGXUV. 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 | 6.286 |
| E(S2) SA-CASSCF / eV | 6.461 |
| E(T1) SA-CASSCF / eV | 3.526 |
| E(T2) SA-CASSCF / eV | 3.558 |
| f(S1) SA-CASSCF | 0.082926647 |
| f(S2) SA-CASSCF | 0.016935317 |
| E(S1) SC-NEVPT2 / eV | 4.545 |
| E(S2) SC-NEVPT2 / eV | 4.928 |
| E(T1) SC-NEVPT2 / eV | 3.49 |
| E(T2) SC-NEVPT2 / eV | 3.542 |
| f(S1) SC-NEVPT2 | 0.059961512 |
| f(S2) SC-NEVPT2 | 0.012915778 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KIGXUV |
| SMILES | Brc1ccc(SC2=C(SC(S2)=C2SC(=C(S2)Sc2ccc(Br)cc2)Sc2ccc(Br)cc2)Sc2ccc(Br)cc2)cc1 |
| InChI | InChI=1S/C30H16Br4S8/c31-17-1-9-21(10-2-17)35-25-26(36-22-11-3-18(32)4-12-22)40-29(39-25)30-41-27(37-23-13-5-19(33)6-14-23)28(42-30)38-24-15-7-20(34)8-16-24/h1-16H |
| Molecular Formula | C30 H16 Br4 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KIGXUV&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* |