Published April 29, 2026
| Version v1.0
Dataset
Open
PEQDIA
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEQDIA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.201208809 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.621 |
| E(S2) SA-CASSCF / eV | 4.713 |
| E(T1) SA-CASSCF / eV | 4.171 |
| E(T2) SA-CASSCF / eV | 4.522 |
| f(S1) SA-CASSCF | 0.073638243 |
| f(S2) SA-CASSCF | 0.098893492 |
| E(S1) SC-NEVPT2 / eV | 4.426 |
| E(S2) SC-NEVPT2 / eV | 4.506 |
| E(T1) SC-NEVPT2 / eV | 4.047 |
| E(T2) SC-NEVPT2 / eV | 4.357 |
| f(S1) SC-NEVPT2 | 0.07052888 |
| f(S2) SC-NEVPT2 | 0.094548728 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEQDIA |
| SMILES | CNH+ (C)c1ccc(CC- (S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1 |
| InChI | InChI=1S/C12H12F6NO4S2/c1-19(2)9-5-3-8(4-6-9)7-10(24(20,21)11(13,14)15)25(22,23)12(16,17)18/h3-6H,7H2,1-2H3/q-1/p+1 |
| Molecular Formula | C12 H13 F6 N1 O4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEQDIA&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* |