Published April 29, 2026
| Version v1.0
Dataset
Open
DUXXID
Description
Excited state energies, ORCA output file and optimised ground state geometry of DUXXID. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S010827018609145X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.038 |
| E(S2) SA-CASSCF / eV | 5.65 |
| E(T1) SA-CASSCF / eV | 3.275 |
| E(T2) SA-CASSCF / eV | 4.109 |
| f(S1) SA-CASSCF | 1.133550028 |
| f(S2) SA-CASSCF | 0.262820404 |
| E(S1) SC-NEVPT2 / eV | 3.078 |
| E(S2) SC-NEVPT2 / eV | 3.878 |
| E(T1) SC-NEVPT2 / eV | 2.942 |
| E(T2) SC-NEVPT2 / eV | 3.793 |
| f(S1) SC-NEVPT2 | 0.692521223 |
| f(S2) SC-NEVPT2 | 0.180386961 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DUXXID |
| SMILES | CC(=O)C(=NNc1ccc(Cl)cc1N(=O)=O)C(=O)Nc1ccccc1 |
| InChI | InChI=1S/C16H13ClN4O4/c1-10(22)15(16(23)18-12-5-3-2-4-6-12)20-19-13-8-7-11(17)9-14(13)21(24)25/h2-9,19H,1H3,(H,18,23) |
| Molecular Formula | C16 H13 Cl1 N4 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DUXXID&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* |