Published April 29, 2026
| Version v1.0
Dataset
Open
CEWGOA
Description
Excited state energies, ORCA output file and optimised ground state geometry of CEWGOA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1524/zkri.1983.165.14.137 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.803 |
| E(S2) SA-CASSCF / eV | 5.89 |
| E(T1) SA-CASSCF / eV | 2.778 |
| E(T2) SA-CASSCF / eV | 4.552 |
| f(S1) SA-CASSCF | 1.01387549 |
| f(S2) SA-CASSCF | 0.199250299 |
| E(S1) SC-NEVPT2 / eV | 3.504 |
| E(S2) SC-NEVPT2 / eV | 4.972 |
| E(T1) SC-NEVPT2 / eV | 2.868 |
| E(T2) SC-NEVPT2 / eV | 4.156 |
| f(S1) SC-NEVPT2 | 0.739703698 |
| f(S2) SC-NEVPT2 | 0.168183987 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CEWGOA |
| SMILES | CC(=O)C(=NNc1ccccc1C)C(=O)Nc1ccccc1C |
| InChI | InChI=1S/C18H19N3O2/c1-12-8-4-6-10-15(12)19-18(23)17(14(3)22)21-20-16-11-7-5-9-13(16)2/h4-11,20H,1-3H3,(H,19,23) |
| Molecular Formula | C18 H19 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEWGOA&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* |