Published April 29, 2026
| Version v1.0
Dataset
Open
JAZXOA
Description
Excited state energies, ORCA output file and optimised ground state geometry of JAZXOA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(113.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acscatal.7b00437 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.822 |
| E(S2) SA-CASSCF / eV | 6.122 |
| E(T1) SA-CASSCF / eV | 2.897 |
| E(T2) SA-CASSCF / eV | 4.328 |
| f(S1) SA-CASSCF | 1.304631613 |
| f(S2) SA-CASSCF | 0.026812327 |
| E(S1) SC-NEVPT2 / eV | 3.45 |
| E(S2) SC-NEVPT2 / eV | 4.223 |
| E(T1) SC-NEVPT2 / eV | 2.735 |
| E(T2) SC-NEVPT2 / eV | 4.033 |
| f(S1) SC-NEVPT2 | 0.933450245 |
| f(S2) SC-NEVPT2 | 0.018494198 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JAZXOA |
| SMILES | COc1ccc(F)cc1c1ccc(Oc2cc3OC(=O)C(=Nc3cc2c2cc(F)ccc2OC)c2ccccc2)cc1 |
| InChI | InChI=1S/C34H23F2NO5/c1-39-29-14-10-22(35)16-25(29)20-8-12-24(13-9-20)41-31-19-32-28(18-27(31)26-17-23(36)11-15-30(26)40-2)37-33(34(38)42-32)21-6-4-3-5-7-21/h3-19H,1-2H3 |
| Molecular Formula | C34 H23 F2 N1 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JAZXOA&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* |