Published April 29, 2026
| Version v1.0
Dataset
Open
HOKLEA
Description
Excited state energies, ORCA output file and optimised ground state geometry of HOKLEA. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4CP02071E (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.12 |
| E(S2) SA-CASSCF / eV | 5.267 |
| E(T1) SA-CASSCF / eV | 3.529 |
| E(T2) SA-CASSCF / eV | 4.37 |
| f(S1) SA-CASSCF | 0.068436473 |
| f(S2) SA-CASSCF | 0.395606082 |
| E(S1) SC-NEVPT2 / eV | 3.776 |
| E(S2) SC-NEVPT2 / eV | 3.965 |
| E(T1) SC-NEVPT2 / eV | 2.634 |
| E(T2) SC-NEVPT2 / eV | 3.906 |
| f(S1) SC-NEVPT2 | 0.053006123 |
| f(S2) SC-NEVPT2 | 0.283623818 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HOKLEA |
| SMILES | CCN1C(=O)c2cccc3c(Oc4ccc(cc4)N(=O)=O)ccc(C1=O)c23 |
| InChI | InChI=1S/C20H14N2O5/c1-2-21-19(23)15-5-3-4-14-17(11-10-16(18(14)15)20(21)24)27-13-8-6-12(7-9-13)22(25)26/h3-11H,2H2,1H3 |
| Molecular Formula | C20 H14 N2 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HOKLEA&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* |