Published April 29, 2026
| Version v1.0
Dataset
Open
XEVYII
Description
Excited state energies, ORCA output file and optimised ground state geometry of XEVYII. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2013.01.013 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.42 |
| E(S2) SA-CASSCF / eV | 5.881 |
| E(T1) SA-CASSCF / eV | 3.476 |
| E(T2) SA-CASSCF / eV | 4.47 |
| f(S1) SA-CASSCF | 1.504480345 |
| f(S2) SA-CASSCF | 0.03603303 |
| E(S1) SC-NEVPT2 / eV | 3.558 |
| E(S2) SC-NEVPT2 / eV | 4.302 |
| E(T1) SC-NEVPT2 / eV | 2.818 |
| E(T2) SC-NEVPT2 / eV | 3.895 |
| f(S1) SC-NEVPT2 | 0.987534829 |
| f(S2) SC-NEVPT2 | 0.026359715 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XEVYII |
| SMILES | CCCCCCCCCOc1ccc(cc1)C=Cc1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C23H29NO3/c1-2-3-4-5-6-7-8-19-27-23-17-13-21(14-18-23)10-9-20-11-15-22(16-12-20)24(25)26/h9-18H,2-8,19H2,1H3 |
| Molecular Formula | C23 H29 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XEVYII&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* |