Published April 29, 2026
| Version v1.0
Dataset
Open
HIFJOY
Description
Excited state energies, ORCA output file and optimised ground state geometry of HIFJOY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(37.9 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 | 5.809 |
| E(S2) SA-CASSCF / eV | 5.979 |
| E(T1) SA-CASSCF / eV | 4.244 |
| E(T2) SA-CASSCF / eV | 4.56 |
| f(S1) SA-CASSCF | 0.001728478 |
| f(S2) SA-CASSCF | 6.43e-05 |
| E(S1) SC-NEVPT2 / eV | 3.922 |
| E(S2) SC-NEVPT2 / eV | 4.232 |
| E(T1) SC-NEVPT2 / eV | 3.868 |
| E(T2) SC-NEVPT2 / eV | 3.93 |
| f(S1) SC-NEVPT2 | 0.001259294 |
| f(S2) SC-NEVPT2 | 4.22e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HIFJOY |
| SMILES | FC(F)(F)c1cc(ccc1N1c2ccccc2c2ccccc12)C#N |
| InChI | InChI=1S/C20H11F3N2/c21-20(22,23)16-11-13(12-24)9-10-19(16)25-17-7-3-1-5-14(17)15-6-2-4-8-18(15)25/h1-11H |
| Molecular Formula | C20 H11 F3 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HIFJOY&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* |