Published April 29, 2026
| Version v1.0
Dataset
Open
BUYJEL
Description
Excited state energies, ORCA output file and optimised ground state geometry of BUYJEL. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/adfm.201000425 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.68 |
| E(S2) SA-CASSCF / eV | 5.239 |
| E(T1) SA-CASSCF / eV | 2.819 |
| E(T2) SA-CASSCF / eV | 3.366 |
| f(S1) SA-CASSCF | 0.099180931 |
| f(S2) SA-CASSCF | 0.277883614 |
| E(S1) SC-NEVPT2 / eV | 3.503 |
| E(S2) SC-NEVPT2 / eV | 3.702 |
| E(T1) SC-NEVPT2 / eV | 2.708 |
| E(T2) SC-NEVPT2 / eV | 3.148 |
| f(S1) SC-NEVPT2 | 0.099782292 |
| f(S2) SC-NEVPT2 | 0.185812064 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BUYJEL |
| SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CN1C(=O)c2c(Cl)c(Cl)c3C(=O)N(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c4c(Cl)c(Cl)c(C1=O)c2c34 |
| InChI | InChI=1S/C24H4Cl4F18N2O4/c25-9-5-3-4-7(11(9)27)15(51)48(2-18(31,32)20(35,36)22(39,40)24(44,45)46)16(52)8(4)12(28)10(26)6(3)14(50)47(13(5)49)1-17(29,30)19(33,34)21(37,38)23(41,42)43/h1-2H2 |
| Molecular Formula | C24 H4 Cl4 F18 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BUYJEL&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* |