Published April 29, 2026
| Version v1.0
Dataset
Open
JAZKED
Description
Excited state energies, ORCA output file and optimised ground state geometry of JAZKED. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/adsc.201700107 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.266 |
| E(S2) SA-CASSCF / eV | 5.569 |
| E(T1) SA-CASSCF / eV | 3.063 |
| E(T2) SA-CASSCF / eV | 4.152 |
| f(S1) SA-CASSCF | 1.009011788 |
| f(S2) SA-CASSCF | 0.337445501 |
| E(S1) SC-NEVPT2 / eV | 3.925 |
| E(S2) SC-NEVPT2 / eV | 4.561 |
| E(T1) SC-NEVPT2 / eV | 3.04 |
| E(T2) SC-NEVPT2 / eV | 3.99 |
| f(S1) SC-NEVPT2 | 0.752034926 |
| f(S2) SC-NEVPT2 | 0.276371141 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JAZKED |
| SMILES | COc1ccc(cc1)C=C1CCCN2c3ccccc3C(=C12)C(C)=O |
| InChI | InChI=1S/C22H21NO2/c1-15(24)21-19-7-3-4-8-20(19)23-13-5-6-17(22(21)23)14-16-9-11-18(25-2)12-10-16/h3-4,7-12,14H,5-6,13H2,1-2H3 |
| Molecular Formula | C22 H21 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JAZKED&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* |