Published April 29, 2026
| Version v1.0
Dataset
Open
LENJAQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of LENJAQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(21.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejic.200500960 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.941 |
| E(S2) SA-CASSCF / eV | 4.75 |
| E(T1) SA-CASSCF / eV | 3.565 |
| E(T2) SA-CASSCF / eV | 4.364 |
| f(S1) SA-CASSCF | 0.000217529 |
| f(S2) SA-CASSCF | 0.000682799 |
| E(S1) SC-NEVPT2 / eV | 4.137 |
| E(S2) SC-NEVPT2 / eV | 4.958 |
| E(T1) SC-NEVPT2 / eV | 3.806 |
| E(T2) SC-NEVPT2 / eV | 4.03 |
| f(S1) SC-NEVPT2 | 0.000228329 |
| f(S2) SC-NEVPT2 | 0.000712686 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LENJAQ |
| SMILES | FC(F)(F)C(=O)C(Sc1nH+ cccc1)=C(O- )C(F)(F)F |
| InChI | InChI=1S/C10H5F6NO2S/c11-9(12,13)7(18)6(8(19)10(14,15)16)20-5-3-1-2-4-17-5/h1-4,18H |
| Molecular Formula | C10 H5 F6 N1 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LENJAQ&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* |