Published April 29, 2026
| Version v1.0
Dataset
Open
KEGQIX
Description
Excited state energies, ORCA output file and optimised ground state geometry of KEGQIX. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetasy.2006.03.011 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.579 |
| E(S2) SA-CASSCF / eV | 5.64 |
| E(T1) SA-CASSCF / eV | 2.891 |
| E(T2) SA-CASSCF / eV | 4.155 |
| f(S1) SA-CASSCF | 0.039123914 |
| f(S2) SA-CASSCF | 0.278041132 |
| E(S1) SC-NEVPT2 / eV | 3.958 |
| E(S2) SC-NEVPT2 / eV | 4.252 |
| E(T1) SC-NEVPT2 / eV | 2.937 |
| E(T2) SC-NEVPT2 / eV | 3.846 |
| f(S1) SC-NEVPT2 | 0.036335318 |
| f(S2) SC-NEVPT2 | 0.195118212 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KEGQIX |
| SMILES | NC1CCCCC1N1C(=O)c2cccc3cccc(C1=O)c23 |
| InChI | InChI=1S/C18H18N2O2/c19-14-9-1-2-10-15(14)20-17(21)12-7-3-5-11-6-4-8-13(16(11)12)18(20)22/h3-8,14-15H,1-2,9-10,19H2 |
| Molecular Formula | C18 H18 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KEGQIX&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* |