Published April 29, 2026
| Version v1.0
Dataset
Open
IYAZOX
Description
Excited state energies, ORCA output file and optimised ground state geometry of IYAZOX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536804016642 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.446 |
| E(S2) SA-CASSCF / eV | 5.94 |
| E(T1) SA-CASSCF / eV | 3.174 |
| E(T2) SA-CASSCF / eV | 3.95 |
| f(S1) SA-CASSCF | 0.025897046 |
| f(S2) SA-CASSCF | 1.380709245 |
| E(S1) SC-NEVPT2 / eV | 3.322 |
| E(S2) SC-NEVPT2 / eV | 5.039 |
| E(T1) SC-NEVPT2 / eV | 2.984 |
| E(T2) SC-NEVPT2 / eV | 3.551 |
| f(S1) SC-NEVPT2 | 0.023957949 |
| f(S2) SC-NEVPT2 | 0.772108516 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IYAZOX |
| SMILES | COc1ccc(C=NNc2ccc(cc2)N(=O)=O)c(Cl)c1OC |
| InChI | InChI=1S/C15H14ClN3O4/c1-22-13-8-3-10(14(16)15(13)23-2)9-17-18-11-4-6-12(7-5-11)19(20)21/h3-9,18H,1-2H3 |
| Molecular Formula | C15 H14 Cl1 N3 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IYAZOX&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* |