Published April 29, 2026
| Version v1.0
Dataset
Open
KIYVUL
Description
Excited state energies, ORCA output file and optimised ground state geometry of KIYVUL. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2013.10.073 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.083 |
| E(S2) SA-CASSCF / eV | 6.206 |
| E(T1) SA-CASSCF / eV | 3.29 |
| E(T2) SA-CASSCF / eV | 3.982 |
| f(S1) SA-CASSCF | 0.531694533 |
| f(S2) SA-CASSCF | 0.341727059 |
| E(S1) SC-NEVPT2 / eV | 3.804 |
| E(S2) SC-NEVPT2 / eV | 4.665 |
| E(T1) SC-NEVPT2 / eV | 2.946 |
| E(T2) SC-NEVPT2 / eV | 4.002 |
| f(S1) SC-NEVPT2 | 0.397946121 |
| f(S2) SC-NEVPT2 | 0.25689067 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KIYVUL |
| SMILES | Cc1ccc(cc1)C1=NN2C3=C(C(=O)CC(C)(C)C3)C3=CC4=C(CC(C)(C)CC4=O)N3C2=C1 |
| InChI | InChI=1S/C28H29N3O2/c1-16-6-8-17(9-7-16)19-11-25-30-20(10-18-21(30)12-27(2,3)14-23(18)32)26-22(31(25)29-19)13-28(4,5)15-24(26)33/h6-11H,12-15H2,1-5H3 |
| Molecular Formula | C28 H29 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KIYVUL&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* |