Published April 29, 2026
| Version v1.0
Dataset
Open
PEQDEW
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEQDEW. Full dataset available here: BenchmarkSet1500.csv.
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 | 5.936 |
| E(S2) SA-CASSCF / eV | 7.016 |
| E(T1) SA-CASSCF / eV | 4.359 |
| E(T2) SA-CASSCF / eV | 5.484 |
| f(S1) SA-CASSCF | 0.013753688 |
| f(S2) SA-CASSCF | 0.115516397 |
| E(S1) SC-NEVPT2 / eV | 3.853 |
| E(S2) SC-NEVPT2 / eV | 5.543 |
| E(T1) SC-NEVPT2 / eV | 4.366 |
| E(T2) SC-NEVPT2 / eV | 5.26 |
| f(S1) SC-NEVPT2 | 0.012842974 |
| f(S2) SC-NEVPT2 | 0.063436194 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEQDEW |
| SMILES | CCNH+ (CC)c1ccc(CC- (S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1 |
| InChI | InChI=1S/C14H16F6NO4S2/c1-3-21(4-2)11-7-5-10(6-8-11)9-12(26(22,23)13(15,16)17)27(24,25)14(18,19)20/h5-8H,3-4,9H2,1-2H3/q-1/p+1 |
| Molecular Formula | C14 H17 F6 N1 O4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEQDEW&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* |