Published April 29, 2026
| Version v1.0
Dataset
Open
FADKIF
Description
Excited state energies, ORCA output file and optimised ground state geometry of FADKIF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(40.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc6487t (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.652 |
| E(S2) SA-CASSCF / eV | 5.879 |
| E(T1) SA-CASSCF / eV | 3.693 |
| E(T2) SA-CASSCF / eV | 4.379 |
| f(S1) SA-CASSCF | 1.091688197 |
| f(S2) SA-CASSCF | 0.000280269 |
| E(S1) SC-NEVPT2 / eV | 3.561 |
| E(S2) SC-NEVPT2 / eV | 5.409 |
| E(T1) SC-NEVPT2 / eV | 3.281 |
| E(T2) SC-NEVPT2 / eV | 4.263 |
| f(S1) SC-NEVPT2 | 0.687822156 |
| f(S2) SC-NEVPT2 | 0.000257844 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FADKIF |
| SMILES | CN1CCC(=CC1=Nc1ccc(cc1)N(=O)=O)c1ccccc1 |
| InChI | InChI=1S/C18H17N3O2/c1-20-12-11-15(14-5-3-2-4-6-14)13-18(20)19-16-7-9-17(10-8-16)21(22)23/h2-10,13H,11-12H2,1H3 |
| Molecular Formula | C18 H17 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FADKIF&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* |