Published April 29, 2026
| Version v1.0
Dataset
Open
BOXXAP
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOXXAP. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5OB00245A (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.833 |
| E(S2) SA-CASSCF / eV | 4.955 |
| E(T1) SA-CASSCF / eV | 2.852 |
| E(T2) SA-CASSCF / eV | 3.565 |
| f(S1) SA-CASSCF | 2.39e-07 |
| f(S2) SA-CASSCF | 0.558612797 |
| E(S1) SC-NEVPT2 / eV | 3.731 |
| E(S2) SC-NEVPT2 / eV | 4.455 |
| E(T1) SC-NEVPT2 / eV | 2.703 |
| E(T2) SC-NEVPT2 / eV | 3.781 |
| f(S1) SC-NEVPT2 | 2.78e-07 |
| f(S2) SC-NEVPT2 | 0.420603137 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOXXAP |
| SMILES | CCOC(=O)C1=CC2=C(Br)C=C(N2C=N1)C(=O)C(F)(F)F |
| InChI | InChI=1S/C12H8BrF3N2O3/c1-2-21-11(20)7-4-8-6(13)3-9(18(8)5-17-7)10(19)12(14,15)16/h3-5H,2H2,1H3 |
| Molecular Formula | C12 H8 Br1 F3 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOXXAP&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* |