Published April 29, 2026
| Version v1.0
Dataset
Open
BASQIX
Description
Excited state energies, ORCA output file and optimised ground state geometry of BASQIX. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2012.02.072 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.89 |
| E(S2) SA-CASSCF / eV | 7.028 |
| E(T1) SA-CASSCF / eV | 4.578 |
| E(T2) SA-CASSCF / eV | 4.646 |
| f(S1) SA-CASSCF | 0.042622592 |
| f(S2) SA-CASSCF | 0.01708753 |
| E(S1) SC-NEVPT2 / eV | 4.402 |
| E(S2) SC-NEVPT2 / eV | 4.452 |
| E(T1) SC-NEVPT2 / eV | 4.023 |
| E(T2) SC-NEVPT2 / eV | 4.069 |
| f(S1) SC-NEVPT2 | 0.027542412 |
| f(S2) SC-NEVPT2 | 0.010701403 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BASQIX |
| SMILES | Cc1ccccc1NCc1ccccc1B(O)O |
| InChI | InChI=1S/C14H16BNO2/c1-11-6-2-5-9-14(11)16-10-12-7-3-4-8-13(12)15(17)18/h2-9,16-18H,10H2,1H3 |
| Molecular Formula | C14 H16 B1 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BASQIX&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* |