Published April 29, 2026
| Version v1.0
Dataset
Open
OKAKER
Description
Excited state energies, ORCA output file and optimised ground state geometry of OKAKER. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2010.11.110 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.531 |
| E(S2) SA-CASSCF / eV | 5.168 |
| E(T1) SA-CASSCF / eV | 2.162 |
| E(T2) SA-CASSCF / eV | 4.223 |
| f(S1) SA-CASSCF | 0.03582616 |
| f(S2) SA-CASSCF | 0.268769669 |
| E(S1) SC-NEVPT2 / eV | 4.119 |
| E(S2) SC-NEVPT2 / eV | 4.405 |
| E(T1) SC-NEVPT2 / eV | 2.462 |
| E(T2) SC-NEVPT2 / eV | 3.989 |
| f(S1) SC-NEVPT2 | 0.034834432 |
| f(S2) SC-NEVPT2 | 0.214239447 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OKAKER |
| SMILES | OC(=O)CCn+ 1cc(O- )c2cc(Br)ccc2n1 |
| InChI | InChI=1S/C11H9BrN2O3/c12-7-1-2-9-8(5-7)10(15)6-14(13-9)4-3-11(16)17/h1-2,5-6H,3-4H2,(H-,13,15,16,17) |
| Molecular Formula | C11 H9 Br1 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OKAKER&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* |