Published April 29, 2026
| Version v1.0
Dataset
Open
OKUYIE
Description
Excited state energies, ORCA output file and optimised ground state geometry of OKUYIE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1515/ncrs-2015-0166 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.224 |
| E(S2) SA-CASSCF / eV | 4.881 |
| E(T1) SA-CASSCF / eV | 2.759 |
| E(T2) SA-CASSCF / eV | 3.781 |
| f(S1) SA-CASSCF | 1.012223746 |
| f(S2) SA-CASSCF | 0.097838106 |
| E(S1) SC-NEVPT2 / eV | 2.779 |
| E(S2) SC-NEVPT2 / eV | 3.879 |
| E(T1) SC-NEVPT2 / eV | 2.377 |
| E(T2) SC-NEVPT2 / eV | 3.404 |
| f(S1) SC-NEVPT2 | 0.665950162 |
| f(S2) SC-NEVPT2 | 0.07774765 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OKUYIE |
| SMILES | CC(=O)c1cccc(NH+ =Cc2c(O- )ccc3ccccc23)c1O |
| InChI | InChI=1S/C19H15NO3/c1-12(21)14-7-4-8-17(19(14)23)20-11-16-15-6-3-2-5-13(15)9-10-18(16)22/h2-11,22-23H,1H3 |
| Molecular Formula | C19 H15 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OKUYIE&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* |