Published April 29, 2026
| Version v1.0
Dataset
Open
OZITAT
Description
Excited state energies, ORCA output file and optimised ground state geometry of OZITAT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(41.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.3762/bjoc.7.60 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.565 |
| E(S2) SA-CASSCF / eV | 6.545 |
| E(T1) SA-CASSCF / eV | 4.204 |
| E(T2) SA-CASSCF / eV | 4.275 |
| f(S1) SA-CASSCF | 0.043894036 |
| f(S2) SA-CASSCF | 0.007908019 |
| E(S1) SC-NEVPT2 / eV | 4.361 |
| E(S2) SC-NEVPT2 / eV | 5.0 |
| E(T1) SC-NEVPT2 / eV | 4.022 |
| E(T2) SC-NEVPT2 / eV | 4.218 |
| f(S1) SC-NEVPT2 | 0.039433311 |
| f(S2) SC-NEVPT2 | 0.005268998 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OZITAT |
| SMILES | OC(=O)C(CC1=CNc2ccccc12)N1C(=O)c2ccccc2C1=O |
| InChI | InChI=1S/C19H14N2O4/c22-17-13-6-1-2-7-14(13)18(23)21(17)16(19(24)25)9-11-10-20-15-8-4-3-5-12(11)15/h1-8,10,16,20H,9H2,(H,24,25) |
| Molecular Formula | C19 H14 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OZITAT&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* |