Published April 29, 2026
| Version v1.0
Dataset
Open
EYERUX
Description
Excited state energies, ORCA output file and optimised ground state geometry of EYERUX. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2017.09.016 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.566 |
| E(S2) SA-CASSCF / eV | 4.849 |
| E(T1) SA-CASSCF / eV | 4.257 |
| E(T2) SA-CASSCF / eV | 4.579 |
| f(S1) SA-CASSCF | 0.079340251 |
| f(S2) SA-CASSCF | 0.022368474 |
| E(S1) SC-NEVPT2 / eV | 4.121 |
| E(S2) SC-NEVPT2 / eV | 4.226 |
| E(T1) SC-NEVPT2 / eV | 3.956 |
| E(T2) SC-NEVPT2 / eV | 4.114 |
| f(S1) SC-NEVPT2 | 0.073428141 |
| f(S2) SC-NEVPT2 | 0.019013245 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EYERUX |
| SMILES | Cc1ccccc1P(C)(=CC(=O)C(C)(C)C)c1ccccc1 |
| InChI | InChI=1S/C20H25OP/c1-16-11-9-10-14-18(16)22(5,15-19(21)20(2,3)4)17-12-7-6-8-13-17/h6-15H,1-5H3 |
| Molecular Formula | C20 H25 O1 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EYERUX&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* |