Published April 29, 2026
| Version v1.0
Dataset
Open
PEQDAS
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEQDAS. 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 | 5.944 |
| E(S2) SA-CASSCF / eV | 7.05 |
| E(T1) SA-CASSCF / eV | 4.355 |
| E(T2) SA-CASSCF / eV | 5.506 |
| f(S1) SA-CASSCF | 0.012274748 |
| f(S2) SA-CASSCF | 0.116190467 |
| E(S1) SC-NEVPT2 / eV | 3.872 |
| E(S2) SC-NEVPT2 / eV | 5.56 |
| E(T1) SC-NEVPT2 / eV | 4.366 |
| E(T2) SC-NEVPT2 / eV | 5.258 |
| f(S1) SC-NEVPT2 | 0.011482067 |
| f(S2) SC-NEVPT2 | 0.063803545 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEQDAS |
| SMILES | CCCNH+ (CCC)c1ccc(CC- (S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1 |
| InChI | InChI=1S/C16H20F6NO4S2/c1-3-9-23(10-4-2)13-7-5-12(6-8-13)11-14(28(24,25)15(17,18)19)29(26,27)16(20,21)22/h5-8H,3-4,9-11H2,1-2H3/q-1/p+1 |
| Molecular Formula | C16 H21 F6 N1 O4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEQDAS&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* |