Published April 29, 2026
| Version v1.0
Dataset
Open
HIFKAL
Description
Excited state energies, ORCA output file and optimised ground state geometry of HIFKAL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(53.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201800822 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.634 |
| E(S2) SA-CASSCF / eV | 4.033 |
| E(T1) SA-CASSCF / eV | 3.623 |
| E(T2) SA-CASSCF / eV | 4.017 |
| f(S1) SA-CASSCF | 0.000275086 |
| f(S2) SA-CASSCF | 0.002300904 |
| E(S1) SC-NEVPT2 / eV | 3.787 |
| E(S2) SC-NEVPT2 / eV | 3.863 |
| E(T1) SC-NEVPT2 / eV | 3.706 |
| E(T2) SC-NEVPT2 / eV | 3.78 |
| f(S1) SC-NEVPT2 | 0.000286695 |
| f(S2) SC-NEVPT2 | 0.002204204 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HIFKAL |
| SMILES | COc1ccc2c(c1)N(c1ccc(cc1C(F)(F)F)C#N)c1cc(OC)ccc21 |
| InChI | InChI=1S/C22H15F3N2O2/c1-28-14-4-6-16-17-7-5-15(29-2)11-21(17)27(20(16)10-14)19-8-3-13(12-26)9-18(19)22(23,24)25/h3-11H,1-2H3 |
| Molecular Formula | C22 H15 F3 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HIFKAL&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* |