Published April 29, 2026
| Version v1.0
Dataset
Open
CEWGET
Description
Excited state energies, ORCA output file and optimised ground state geometry of CEWGET. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(77.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C8AY00097B (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.854 |
| E(S2) SA-CASSCF / eV | 5.245 |
| E(T1) SA-CASSCF / eV | 2.706 |
| E(T2) SA-CASSCF / eV | 3.692 |
| f(S1) SA-CASSCF | 0.107574462 |
| f(S2) SA-CASSCF | 1.913594973 |
| E(S1) SC-NEVPT2 / eV | 3.082 |
| E(S2) SC-NEVPT2 / eV | 3.706 |
| E(T1) SC-NEVPT2 / eV | 2.326 |
| E(T2) SC-NEVPT2 / eV | 3.3 |
| f(S1) SC-NEVPT2 | 0.082136902 |
| f(S2) SC-NEVPT2 | 1.124605524 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CEWGET |
| SMILES | O=C(c1ccccc1)C(=NN=Cc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1 |
| InChI | InChI=1S/C31H20N2O/c34-31(25-10-5-2-6-11-25)30(24-8-3-1-4-9-24)33-32-20-26-17-16-23-15-14-21-12-7-13-22-18-19-27(26)29(23)28(21)22/h1-20H |
| Molecular Formula | C31 H20 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEWGET&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* |