Published April 29, 2026
| Version v1.0
Dataset
Open
CEBKEZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of CEBKEZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(27.5 MB)
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.05 |
| E(S2) SA-CASSCF / eV | 5.668 |
| E(T1) SA-CASSCF / eV | 3.623 |
| E(T2) SA-CASSCF / eV | 4.495 |
| f(S1) SA-CASSCF | 0.246911099 |
| f(S2) SA-CASSCF | 1.001864199 |
| E(S1) SC-NEVPT2 / eV | 3.909 |
| E(S2) SC-NEVPT2 / eV | 4.127 |
| E(T1) SC-NEVPT2 / eV | 3.071 |
| E(T2) SC-NEVPT2 / eV | 3.976 |
| f(S1) SC-NEVPT2 | 0.20179329 |
| f(S2) SC-NEVPT2 | 0.690971732 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CEBKEZ |
| SMILES | CN(C)c1ccc(cc1)N=Cc1ccccc1O |
| InChI | InChI=1S/C15H16N2O/c1-17(2)14-9-7-13(8-10-14)16-11-12-5-3-4-6-15(12)18/h3-11,18H,1-2H3 |
| Molecular Formula | C15 H16 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEBKEZ&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* |