Published April 29, 2026
| Version v1.0
Dataset
Open
BOCNEN
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOCNEN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(57.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2008.05.038 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.899 |
| E(S2) SA-CASSCF / eV | 5.016 |
| E(T1) SA-CASSCF / eV | 3.816 |
| E(T2) SA-CASSCF / eV | 4.406 |
| f(S1) SA-CASSCF | 0.01870693 |
| f(S2) SA-CASSCF | 0.038158255 |
| E(S1) SC-NEVPT2 / eV | 3.285 |
| E(S2) SC-NEVPT2 / eV | 4.387 |
| E(T1) SC-NEVPT2 / eV | 3.223 |
| E(T2) SC-NEVPT2 / eV | 3.947 |
| f(S1) SC-NEVPT2 | 0.015760292 |
| f(S2) SC-NEVPT2 | 0.033371287 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOCNEN |
| SMILES | COC(=O)C(=O)C- (N+ 1=C(NC(C)(C)C1(C)C)c1ccccc1)C(=O)OC |
| InChI | InChI=1S/C19H24N2O5/c1-18(2)19(3,4)21(15(20-18)12-10-8-7-9-11-12)13(16(23)25-5)14(22)17(24)26-6/h7-11,20H,1-6H3 |
| Molecular Formula | C19 H24 N2 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOCNEN&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* |