Published April 29, 2026
| Version v1.0
Dataset
Open
ZEJVAL
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZEJVAL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cm00054a020 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.596 |
| E(S2) SA-CASSCF / eV | 5.477 |
| E(T1) SA-CASSCF / eV | 3.341 |
| E(T2) SA-CASSCF / eV | 3.817 |
| f(S1) SA-CASSCF | 0.005030101 |
| f(S2) SA-CASSCF | 1.754895684 |
| E(S1) SC-NEVPT2 / eV | 3.147 |
| E(S2) SC-NEVPT2 / eV | 4.755 |
| E(T1) SC-NEVPT2 / eV | 3.328 |
| E(T2) SC-NEVPT2 / eV | 3.456 |
| f(S1) SC-NEVPT2 | 0.00520454 |
| f(S2) SC-NEVPT2 | 1.00824369 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZEJVAL |
| SMILES | O=N(=O)c1ccc(NN=Cc2ccc(cc2)N2CCCCCC2)cc1 |
| InChI | InChI=1S/C19H22N4O2/c24-23(25)19-11-7-17(8-12-19)21-20-15-16-5-9-18(10-6-16)22-13-3-1-2-4-14-22/h5-12,15,21H,1-4,13-14H2 |
| Molecular Formula | C19 H22 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZEJVAL&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* |