Published April 29, 2026
| Version v1.0
Dataset
Open
ZASLEK
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZASLEK. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.3987/COM-95-7063 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.509 |
| E(S2) SA-CASSCF / eV | 6.07 |
| E(T1) SA-CASSCF / eV | 4.109 |
| E(T2) SA-CASSCF / eV | 4.466 |
| f(S1) SA-CASSCF | 0.130964765 |
| f(S2) SA-CASSCF | 0.095580514 |
| E(S1) SC-NEVPT2 / eV | 4.26 |
| E(S2) SC-NEVPT2 / eV | 4.397 |
| E(T1) SC-NEVPT2 / eV | 3.431 |
| E(T2) SC-NEVPT2 / eV | 4.194 |
| f(S1) SC-NEVPT2 | 0.10454152 |
| f(S2) SC-NEVPT2 | 0.06708168 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZASLEK |
| SMILES | CNc1ccccc1c1cc(c2ccncc2c1C(F)(F)F)C(F)(F)F |
| InChI | InChI=1S/C18H12F6N2/c1-25-15-5-3-2-4-11(15)12-8-14(17(19,20)21)10-6-7-26-9-13(10)16(12)18(22,23)24/h2-9,25H,1H3 |
| Molecular Formula | C18 H12 F6 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZASLEK&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* |