Published April 29, 2026
| Version v1.0
Dataset
Open
JOXYUS
Description
Excited state energies, ORCA output file and optimised ground state geometry of JOXYUS. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201403990 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.439 |
| E(S2) SA-CASSCF / eV | 6.205 |
| E(T1) SA-CASSCF / eV | 1.559 |
| E(T2) SA-CASSCF / eV | 3.999 |
| f(S1) SA-CASSCF | 0.059525695 |
| f(S2) SA-CASSCF | 0.797405994 |
| E(S1) SC-NEVPT2 / eV | 3.469 |
| E(S2) SC-NEVPT2 / eV | 4.043 |
| E(T1) SC-NEVPT2 / eV | 1.909 |
| E(T2) SC-NEVPT2 / eV | 3.84 |
| f(S1) SC-NEVPT2 | 0.054205863 |
| f(S2) SC-NEVPT2 | 0.44577244 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JOXYUS |
| SMILES | COC(=O)C1(CC(C=C)N+ (N- 1)=C1C(=O)N(Cc2ccccc2)c2ccccc12)C(=O)OC |
| InChI | InChI=1S/C24H23N3O5/c1-4-17-14-24(22(29)31-2,23(30)32-3)25-27(17)20-18-12-8-9-13-19(18)26(21(20)28)15-16-10-6-5-7-11-16/h4-13,17H,1,14-15H2,2-3H3 |
| Molecular Formula | C24 H23 N3 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JOXYUS&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* |