Published April 29, 2026
| Version v1.0
Dataset
Open
ZENXOF
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZENXOF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(38.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270195004847 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.428 |
| E(S2) SA-CASSCF / eV | 5.905 |
| E(T1) SA-CASSCF / eV | 3.469 |
| E(T2) SA-CASSCF / eV | 4.437 |
| f(S1) SA-CASSCF | 1.557538566 |
| f(S2) SA-CASSCF | 0.036638614 |
| E(S1) SC-NEVPT2 / eV | 3.551 |
| E(S2) SC-NEVPT2 / eV | 4.291 |
| E(T1) SC-NEVPT2 / eV | 2.795 |
| E(T2) SC-NEVPT2 / eV | 3.856 |
| f(S1) SC-NEVPT2 | 1.018742725 |
| f(S2) SC-NEVPT2 | 0.026627116 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZENXOF |
| SMILES | CCOC(=O)Nc1ccc(cc1)C=Cc1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C17H16N2O4/c1-2-23-17(20)18-15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)19(21)22/h3-12H,2H2,1H3,(H,18,20) |
| Molecular Formula | C17 H16 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZENXOF&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* |