Published April 29, 2026
| Version v1.0
Dataset
Open
OFEZIK
Description
Excited state energies, ORCA output file and optimised ground state geometry of OFEZIK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(37.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:59b3434cddafadaf43ccce2203fbdae9
|
37.7 MB | Download |
|
md5:89d0e30b98634c2d38b369a78d034078
|
1.9 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol4014552 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.443 |
| E(S2) SA-CASSCF / eV | 5.556 |
| E(T1) SA-CASSCF / eV | 2.739 |
| E(T2) SA-CASSCF / eV | 4.038 |
| f(S1) SA-CASSCF | 0.008928899 |
| f(S2) SA-CASSCF | 0.024313811 |
| E(S1) SC-NEVPT2 / eV | 4.692 |
| E(S2) SC-NEVPT2 / eV | 5.664 |
| E(T1) SC-NEVPT2 / eV | 2.959 |
| E(T2) SC-NEVPT2 / eV | 4.39 |
| f(S1) SC-NEVPT2 | 0.009428679 |
| f(S2) SC-NEVPT2 | 0.024783953 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OFEZIK |
| SMILES | COC(=O)CC1(C=CC=C1c1ccc(cc1)N(=O)=O)C(=O)OC |
| InChI | InChI=1S/C16H15NO6/c1-22-14(18)10-16(15(19)23-2)9-3-4-13(16)11-5-7-12(8-6-11)17(20)21/h3-9H,10H2,1-2H3 |
| Molecular Formula | C16 H15 N1 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OFEZIK&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* |