Published April 29, 2026
| Version v1.0
Dataset
Open
WEJCUK
Description
Excited state energies, ORCA output file and optimised ground state geometry of WEJCUK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(45.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270106012881 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.088 |
| E(S2) SA-CASSCF / eV | 6.051 |
| E(T1) SA-CASSCF / eV | 3.821 |
| E(T2) SA-CASSCF / eV | 4.762 |
| f(S1) SA-CASSCF | 0.016390417 |
| f(S2) SA-CASSCF | 0.425247602 |
| E(S1) SC-NEVPT2 / eV | 3.518 |
| E(S2) SC-NEVPT2 / eV | 4.075 |
| E(T1) SC-NEVPT2 / eV | 3.364 |
| E(T2) SC-NEVPT2 / eV | 3.907 |
| f(S1) SC-NEVPT2 | 0.01133265 |
| f(S2) SC-NEVPT2 | 0.286411924 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WEJCUK |
| SMILES | COc1ccc(NC(C(=O)c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C21H19NO2/c1-24-19-14-12-18(13-15-19)22-20(16-8-4-2-5-9-16)21(23)17-10-6-3-7-11-17/h2-15,20,22H,1H3 |
| Molecular Formula | C21 H19 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WEJCUK&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* |