Published April 29, 2026
| Version v1.0
Dataset
Open
KADNEI
Description
Excited state energies, ORCA output file and optimised ground state geometry of KADNEI. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270188011345 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.544 |
| E(S2) SA-CASSCF / eV | 5.741 |
| E(T1) SA-CASSCF / eV | 3.3 |
| E(T2) SA-CASSCF / eV | 3.345 |
| f(S1) SA-CASSCF | 1.656140532 |
| f(S2) SA-CASSCF | 0.054887199 |
| E(S1) SC-NEVPT2 / eV | 3.395 |
| E(S2) SC-NEVPT2 / eV | 4.169 |
| E(T1) SC-NEVPT2 / eV | 3.159 |
| E(T2) SC-NEVPT2 / eV | 3.272 |
| f(S1) SC-NEVPT2 | 1.014277222 |
| f(S2) SC-NEVPT2 | 0.039864144 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KADNEI |
| SMILES | CN1CC(=Cc2ccc(cc2)N(C)C)C(=O)C(C1)=Cc1ccc(cc1)N(C)C |
| InChI | InChI=1S/C24H29N3O/c1-25(2)22-10-6-18(7-11-22)14-20-16-27(5)17-21(24(20)28)15-19-8-12-23(13-9-19)26(3)4/h6-15H,16-17H2,1-5H3 |
| Molecular Formula | C24 H29 N3 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KADNEI&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* |