Published April 29, 2026
| Version v1.0
Dataset
Open
WIYLIA
Description
Excited state energies, ORCA output file and optimised ground state geometry of WIYLIA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jp0766104 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.908 |
| E(S2) SA-CASSCF / eV | 5.578 |
| E(T1) SA-CASSCF / eV | 3.018 |
| E(T2) SA-CASSCF / eV | 3.961 |
| f(S1) SA-CASSCF | 2.64694316 |
| f(S2) SA-CASSCF | 9.02e-07 |
| E(S1) SC-NEVPT2 / eV | 3.515 |
| E(S2) SC-NEVPT2 / eV | 4.451 |
| E(T1) SC-NEVPT2 / eV | 2.464 |
| E(T2) SC-NEVPT2 / eV | 3.496 |
| f(S1) SC-NEVPT2 | 1.895512714 |
| f(S2) SC-NEVPT2 | 7.2e-07 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WIYLIA |
| SMILES | Fc1ccc(C=CC=CC=Cc2ccc(F)cc2F)c(F)c1 |
| InChI | InChI=1S/C18H12F4/c19-15-9-7-13(17(21)11-15)5-3-1-2-4-6-14-8-10-16(20)12-18(14)22/h1-12H |
| Molecular Formula | C18 H12 F4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WIYLIA&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* |