Published April 29, 2026
| Version v1.0
Dataset
Open
FOXLIO
Description
Excited state energies, ORCA output file and optimised ground state geometry of FOXLIO. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536809037623 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.384 |
| E(S2) SA-CASSCF / eV | 5.0 |
| E(T1) SA-CASSCF / eV | 3.218 |
| E(T2) SA-CASSCF / eV | 3.954 |
| f(S1) SA-CASSCF | 0.001043314 |
| f(S2) SA-CASSCF | 0.690864909 |
| E(S1) SC-NEVPT2 / eV | 3.505 |
| E(S2) SC-NEVPT2 / eV | 3.785 |
| E(T1) SC-NEVPT2 / eV | 2.831 |
| E(T2) SC-NEVPT2 / eV | 3.226 |
| f(S1) SC-NEVPT2 | 0.000834074 |
| f(S2) SC-NEVPT2 | 0.522992943 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FOXLIO |
| SMILES | O=N(=O)C=Cc1cccc2ccccc12 |
| InChI | InChI=1S/C12H9NO2/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-9H |
| Molecular Formula | C12 H9 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FOXLIO&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* |