Published April 29, 2026
| Version v1.0
Dataset
Open
VEKYIV
Description
Excited state energies, ORCA output file and optimised ground state geometry of VEKYIV. 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 | 4.066 |
| E(S2) SA-CASSCF / eV | 5.033 |
| E(T1) SA-CASSCF / eV | 3.045 |
| E(T2) SA-CASSCF / eV | 3.782 |
| f(S1) SA-CASSCF | 0.00034126 |
| f(S2) SA-CASSCF | 1.668595324 |
| E(S1) SC-NEVPT2 / eV | 3.17 |
| E(S2) SC-NEVPT2 / eV | 3.441 |
| E(T1) SC-NEVPT2 / eV | 2.497 |
| E(T2) SC-NEVPT2 / eV | 3.249 |
| f(S1) SC-NEVPT2 | 0.000288817 |
| f(S2) SC-NEVPT2 | 1.050766085 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VEKYIV |
| SMILES | CCCCOC1=C(C=C2N(CCCC)c3ccccc3C2(C)C)C(=O)C1=O |
| InChI | InChI=1S/C23H29NO3/c1-5-7-13-24-18-12-10-9-11-17(18)23(3,4)19(24)15-16-20(25)21(26)22(16)27-14-8-6-2/h9-12,15H,5-8,13-14H2,1-4H3 |
| Molecular Formula | C23 H29 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VEKYIV&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* |