Published April 29, 2026
| Version v1.0
Dataset
Open
WIYLOG
Description
Excited state energies, ORCA output file and optimised ground state geometry of WIYLOG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(34.1 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 | 5.159 |
| E(S2) SA-CASSCF / eV | 5.69 |
| E(T1) SA-CASSCF / eV | 2.468 |
| E(T2) SA-CASSCF / eV | 3.887 |
| f(S1) SA-CASSCF | 1.61e-07 |
| f(S2) SA-CASSCF | 2.446867731 |
| E(S1) SC-NEVPT2 / eV | 3.623 |
| E(S2) SC-NEVPT2 / eV | 4.757 |
| E(T1) SC-NEVPT2 / eV | 2.375 |
| E(T2) SC-NEVPT2 / eV | 3.768 |
| f(S1) SC-NEVPT2 | 1.48e-07 |
| f(S2) SC-NEVPT2 | 1.557870479 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WIYLOG |
| SMILES | Fc1cc(F)c(C=CC=CC=Cc2c(F)cc(F)cc2F)c(F)c1 |
| InChI | InChI=1S/C18H10F6/c19-11-7-15(21)13(16(22)8-11)5-3-1-2-4-6-14-17(23)9-12(20)10-18(14)24/h1-10H |
| Molecular Formula | C18 H10 F6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WIYLOG&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* |