Published April 29, 2026
| Version v1.0
Dataset
Open
BEXZAI
Description
Excited state energies, ORCA output file and optimised ground state geometry of BEXZAI. Full dataset available here: BenchmarkSet1500.csv.
Files
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(84.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C8CC00180D (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.703 |
| E(S2) SA-CASSCF / eV | 6.104 |
| E(T1) SA-CASSCF / eV | 3.997 |
| E(T2) SA-CASSCF / eV | 4.25 |
| f(S1) SA-CASSCF | 0.016186381 |
| f(S2) SA-CASSCF | 0.019732757 |
| E(S1) SC-NEVPT2 / eV | 5.48 |
| E(S2) SC-NEVPT2 / eV | 5.854 |
| E(T1) SC-NEVPT2 / eV | 4.055 |
| E(T2) SC-NEVPT2 / eV | 4.343 |
| f(S1) SC-NEVPT2 | 0.015555558 |
| f(S2) SC-NEVPT2 | 0.018927448 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BEXZAI |
| SMILES | ClCC12CCC(=CCN3C(=O)c4ccc(Br)cc4C3=O)C1(c1ccccc1)c1ccccc1N2 |
| InChI | InChI=1S/C28H22BrClN2O2/c29-20-10-11-21-22(16-20)26(34)32(25(21)33)15-13-19-12-14-27(17-30)28(19,18-6-2-1-3-7-18)23-8-4-5-9-24(23)31-27/h1-11,13,16,31H,12,14-15,17H2 |
| Molecular Formula | C28 H22 Br1 Cl1 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BEXZAI&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* |