Published April 29, 2026
| Version v1.0
Dataset
Open
JAZXIU
Description
Excited state energies, ORCA output file and optimised ground state geometry of JAZXIU. Full dataset available here: BenchmarkSet1500.csv.
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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 | 4.576 |
| E(S2) SA-CASSCF / eV | 5.459 |
| E(T1) SA-CASSCF / eV | 2.884 |
| E(T2) SA-CASSCF / eV | 4.041 |
| f(S1) SA-CASSCF | 0.006290473 |
| f(S2) SA-CASSCF | 0.726316316 |
| E(S1) SC-NEVPT2 / eV | 3.668 |
| E(S2) SC-NEVPT2 / eV | 4.213 |
| E(T1) SC-NEVPT2 / eV | 2.852 |
| E(T2) SC-NEVPT2 / eV | 3.713 |
| f(S1) SC-NEVPT2 | 0.005790685 |
| f(S2) SC-NEVPT2 | 0.487996606 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JAZXIU |
| SMILES | CC(C)(C)c1ccc(Oc2cc3OC(=O)C(=Nc3cc2C(C)(C)C)c2ccccc2)cc1 |
| InChI | InChI=1S/C28H29NO3/c1-27(2,3)19-12-14-20(15-13-19)31-23-17-24-22(16-21(23)28(4,5)6)29-25(26(30)32-24)18-10-8-7-9-11-18/h7-17H,1-6H3 |
| Molecular Formula | C28 H29 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JAZXIU&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* |