Published April 29, 2026
| Version v1.0
Dataset
Open
KEJPIA
Description
Excited state energies, ORCA output file and optimised ground state geometry of KEJPIA. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.ejmech.2012.06.041 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.534 |
| E(S2) SA-CASSCF / eV | 5.873 |
| E(T1) SA-CASSCF / eV | 4.023 |
| E(T2) SA-CASSCF / eV | 4.456 |
| f(S1) SA-CASSCF | 0.00038236 |
| f(S2) SA-CASSCF | 0.001538604 |
| E(S1) SC-NEVPT2 / eV | 4.097 |
| E(S2) SC-NEVPT2 / eV | 4.891 |
| E(T1) SC-NEVPT2 / eV | 3.919 |
| E(T2) SC-NEVPT2 / eV | 3.931 |
| f(S1) SC-NEVPT2 | 0.00034554 |
| f(S2) SC-NEVPT2 | 0.001281315 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KEJPIA |
| SMILES | COc1cc(cc(OC)c1OC)C1=NN=C(SCC(=O)c2ccc(C)cc2)N1N1C(=O)c2ccccc2C1=O |
| InChI | InChI=1S/C28H24N4O6S/c1-16-9-11-17(12-10-16)21(33)15-39-28-30-29-25(18-13-22(36-2)24(38-4)23(14-18)37-3)31(28)32-26(34)19-7-5-6-8-20(19)27(32)35/h5-14H,15H2,1-4H3 |
| Molecular Formula | C28 H24 N4 O6 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KEJPIA&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* |