Published April 29, 2026
| Version v1.0
Dataset
Open
HIQZOX
Description
Excited state energies, ORCA output file and optimised ground state geometry of HIQZOX. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536807053810 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.753 |
| E(S2) SA-CASSCF / eV | 4.222 |
| E(T1) SA-CASSCF / eV | 2.345 |
| E(T2) SA-CASSCF / eV | 3.306 |
| f(S1) SA-CASSCF | 0.380339347 |
| f(S2) SA-CASSCF | 0.439439716 |
| E(S1) SC-NEVPT2 / eV | 3.039 |
| E(S2) SC-NEVPT2 / eV | 3.568 |
| E(T1) SC-NEVPT2 / eV | 2.15 |
| E(T2) SC-NEVPT2 / eV | 3.164 |
| f(S1) SC-NEVPT2 | 0.307982456 |
| f(S2) SC-NEVPT2 | 0.37130293 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HIQZOX |
| SMILES | CC1(C)OC2=C(CC1Br)C(=O)C(=NNc1ccccc1)c1ccccc21 |
| InChI | InChI=1S/C21H19BrN2O2/c1-21(2)17(22)12-16-19(25)18(24-23-13-8-4-3-5-9-13)14-10-6-7-11-15(14)20(16)26-21/h3-11,17,23H,12H2,1-2H3 |
| Molecular Formula | C21 H19 Br1 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HIQZOX&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* |