Published April 29, 2026
| Version v1.0
Dataset
Open
WIYLEW
Description
Excited state energies, ORCA output file and optimised ground state geometry of WIYLEW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(29.5 MB)
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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 | 5.012 |
| E(S2) SA-CASSCF / eV | 5.509 |
| E(T1) SA-CASSCF / eV | 3.022 |
| E(T2) SA-CASSCF / eV | 3.812 |
| f(S1) SA-CASSCF | 2.889161514 |
| f(S2) SA-CASSCF | 5.19e-06 |
| E(S1) SC-NEVPT2 / eV | 3.567 |
| E(S2) SC-NEVPT2 / eV | 4.714 |
| E(T1) SC-NEVPT2 / eV | 2.578 |
| E(T2) SC-NEVPT2 / eV | 3.45 |
| f(S1) SC-NEVPT2 | 2.056315567 |
| f(S2) SC-NEVPT2 | 4.44e-06 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WIYLEW |
| SMILES | Fc1ccc(C=CC=CC=Cc2ccc(F)cc2)cc1 |
| InChI | InChI=1S/C18H14F2/c19-17-11-7-15(8-12-17)5-3-1-2-4-6-16-9-13-18(20)14-10-16/h1-14H |
| Molecular Formula | C18 H14 F2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WIYLEW&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* |