Published April 29, 2026
| Version v1.0
Dataset
Open
AFUZUZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of AFUZUZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(58.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.2174/1570179414666171024155051 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.937 |
| E(S2) SA-CASSCF / eV | 5.235 |
| E(T1) SA-CASSCF / eV | 3.379 |
| E(T2) SA-CASSCF / eV | 4.232 |
| f(S1) SA-CASSCF | 0.135104844 |
| f(S2) SA-CASSCF | 0.669984944 |
| E(S1) SC-NEVPT2 / eV | 3.936 |
| E(S2) SC-NEVPT2 / eV | 4.297 |
| E(T1) SC-NEVPT2 / eV | 3.377 |
| E(T2) SC-NEVPT2 / eV | 3.861 |
| f(S1) SC-NEVPT2 | 0.117592947 |
| f(S2) SC-NEVPT2 | 0.503788152 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AFUZUZ |
| SMILES | CCOC(=O)C1=C2C=CC=CN2C(=C1C(=O)OCC)C(=O)c1ccc(cc1)C#N |
| InChI | InChI=1S/C22H18N2O5/c1-3-28-21(26)17-16-7-5-6-12-24(16)19(18(17)22(27)29-4-2)20(25)15-10-8-14(13-23)9-11-15/h5-12H,3-4H2,1-2H3 |
| Molecular Formula | C22 H18 N2 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AFUZUZ&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* |