Published April 29, 2026
| Version v1.0
Dataset
Open
VEKYUH
Description
Excited state energies, ORCA output file and optimised ground state geometry of VEKYUH. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2012.09.089 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.06 |
| E(S2) SA-CASSCF / eV | 5.047 |
| E(T1) SA-CASSCF / eV | 3.055 |
| E(T2) SA-CASSCF / eV | 3.774 |
| f(S1) SA-CASSCF | 0.000114755 |
| f(S2) SA-CASSCF | 1.669080533 |
| E(S1) SC-NEVPT2 / eV | 3.184 |
| E(S2) SC-NEVPT2 / eV | 3.445 |
| E(T1) SC-NEVPT2 / eV | 2.509 |
| E(T2) SC-NEVPT2 / eV | 3.251 |
| f(S1) SC-NEVPT2 | 9.74e-05 |
| f(S2) SC-NEVPT2 | 1.052962218 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VEKYUH |
| SMILES | CCCCN1c2ccccc2C(C)(C)C1=CC1=C(OCC)C(=O)C1=O |
| InChI | InChI=1S/C21H25NO3/c1-5-7-12-22-16-11-9-8-10-15(16)21(3,4)17(22)13-14-18(23)19(24)20(14)25-6-2/h8-11,13H,5-7,12H2,1-4H3 |
| Molecular Formula | C21 H25 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VEKYUH&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* |