Published April 29, 2026
| Version v1.0
Dataset
Open
AQAJUZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of AQAJUZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(24.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.dyepig.2016.06.028 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.435 |
| E(S2) SA-CASSCF / eV | 4.82 |
| E(T1) SA-CASSCF / eV | 3.22 |
| E(T2) SA-CASSCF / eV | 4.318 |
| f(S1) SA-CASSCF | 0.095848766 |
| f(S2) SA-CASSCF | 0.799331301 |
| E(S1) SC-NEVPT2 / eV | 3.979 |
| E(S2) SC-NEVPT2 / eV | 4.422 |
| E(T1) SC-NEVPT2 / eV | 3.227 |
| E(T2) SC-NEVPT2 / eV | 4.24 |
| f(S1) SC-NEVPT2 | 0.095559571 |
| f(S2) SC-NEVPT2 | 0.659795681 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AQAJUZ |
| SMILES | CCNc1ccc2C=C(C(C)=O)C(=O)Oc2c1Br |
| InChI | InChI=1S/C13H12BrNO3/c1-3-15-10-5-4-8-6-9(7(2)16)13(17)18-12(8)11(10)14/h4-6,15H,3H2,1-2H3 |
| Molecular Formula | C13 H12 Br1 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AQAJUZ&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* |