Published April 29, 2026
| Version v1.0
Dataset
Open
OKUTUK
Description
Excited state energies, ORCA output file and optimised ground state geometry of OKUTUK. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2010.12.001 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.5 |
| E(S2) SA-CASSCF / eV | 5.686 |
| E(T1) SA-CASSCF / eV | 3.429 |
| E(T2) SA-CASSCF / eV | 4.41 |
| f(S1) SA-CASSCF | 0.767790277 |
| f(S2) SA-CASSCF | 0.123554181 |
| E(S1) SC-NEVPT2 / eV | 3.074 |
| E(S2) SC-NEVPT2 / eV | 4.764 |
| E(T1) SC-NEVPT2 / eV | 2.912 |
| E(T2) SC-NEVPT2 / eV | 4.268 |
| f(S1) SC-NEVPT2 | 0.429185869 |
| f(S2) SC-NEVPT2 | 0.103529619 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OKUTUK |
| SMILES | CN1c2ccccc2C(C)(C)C1=CC(=O)c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C19H18N2O3/c1-19(2)15-6-4-5-7-16(15)20(3)18(19)12-17(22)13-8-10-14(11-9-13)21(23)24/h4-12H,1-3H3 |
| Molecular Formula | C19 H18 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OKUTUK&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* |