Published April 29, 2026
| Version v1.0
Dataset
Open
QEDYOP
Description
Excited state energies, ORCA output file and optimised ground state geometry of QEDYOP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(37.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536812034320 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.352 |
| E(S2) SA-CASSCF / eV | 5.918 |
| E(T1) SA-CASSCF / eV | 3.417 |
| E(T2) SA-CASSCF / eV | 4.363 |
| f(S1) SA-CASSCF | 1.38652319 |
| f(S2) SA-CASSCF | 0.034793279 |
| E(S1) SC-NEVPT2 / eV | 3.422 |
| E(S2) SC-NEVPT2 / eV | 4.268 |
| E(T1) SC-NEVPT2 / eV | 2.704 |
| E(T2) SC-NEVPT2 / eV | 3.763 |
| f(S1) SC-NEVPT2 | 0.886566525 |
| f(S2) SC-NEVPT2 | 0.025094035 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QEDYOP |
| SMILES | CCOc1ccc(C=Cc2ccc(cc2)N(=O)=O)cc1OC |
| InChI | InChI=1S/C17H17NO4/c1-3-22-16-11-8-14(12-17(16)21-2)5-4-13-6-9-15(10-7-13)18(19)20/h4-12H,3H2,1-2H3 |
| Molecular Formula | C17 H17 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QEDYOP&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* |