Published April 29, 2026
| Version v1.0
Dataset
Open
ZOWJUQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZOWJUQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(61.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja9533003 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.688 |
| E(S2) SA-CASSCF / eV | 4.119 |
| E(T1) SA-CASSCF / eV | 3.435 |
| E(T2) SA-CASSCF / eV | 3.867 |
| f(S1) SA-CASSCF | 0.066643226 |
| f(S2) SA-CASSCF | 0.005039368 |
| E(S1) SC-NEVPT2 / eV | 2.7 |
| E(S2) SC-NEVPT2 / eV | 3.194 |
| E(T1) SC-NEVPT2 / eV | 2.622 |
| E(T2) SC-NEVPT2 / eV | 2.714 |
| f(S1) SC-NEVPT2 | 0.057718246 |
| f(S2) SC-NEVPT2 | 0.003303263 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZOWJUQ |
| SMILES | COc1cc2C(=O)C3(N(C)c4cccc5cccc(N3C)c45)C(=O)c2cc1OC |
| InChI | InChI=1S/C23H20N2O4/c1-24-16-9-5-7-13-8-6-10-17(20(13)16)25(2)23(24)21(26)14-11-18(28-3)19(29-4)12-15(14)22(23)27/h5-12H,1-4H3 |
| Molecular Formula | C23 H20 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZOWJUQ&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* |