Published April 29, 2026
| Version v1.0
Dataset
Open
XEVYEE
Description
Excited state energies, ORCA output file and optimised ground state geometry of XEVYEE. Full dataset available here: BenchmarkSet1500.csv.
Files
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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 | 5.421 |
| E(S2) SA-CASSCF / eV | 5.882 |
| E(T1) SA-CASSCF / eV | 3.477 |
| E(T2) SA-CASSCF / eV | 4.469 |
| f(S1) SA-CASSCF | 1.503861207 |
| f(S2) SA-CASSCF | 0.035992548 |
| E(S1) SC-NEVPT2 / eV | 3.557 |
| E(S2) SC-NEVPT2 / eV | 4.302 |
| E(T1) SC-NEVPT2 / eV | 2.819 |
| E(T2) SC-NEVPT2 / eV | 3.894 |
| f(S1) SC-NEVPT2 | 0.98687348 |
| f(S2) SC-NEVPT2 | 0.026323508 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XEVYEE |
| SMILES | CCCCCCCCCCCOc1ccc(cc1)C=Cc1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C25H33NO3/c1-2-3-4-5-6-7-8-9-10-21-29-25-19-15-23(16-20-25)12-11-22-13-17-24(18-14-22)26(27)28/h11-20H,2-10,21H2,1H3 |
| Molecular Formula | C25 H33 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XEVYEE&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* |