Published April 29, 2026
| Version v1.0
Dataset
Open
OBEQOE
Description
Excited state energies, ORCA output file and optimised ground state geometry of OBEQOE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/asia.201601205 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.671 |
| E(S2) SA-CASSCF / eV | 4.604 |
| E(T1) SA-CASSCF / eV | 2.412 |
| E(T2) SA-CASSCF / eV | 3.282 |
| f(S1) SA-CASSCF | 2.228869472 |
| f(S2) SA-CASSCF | 0.034306742 |
| E(S1) SC-NEVPT2 / eV | 2.598 |
| E(S2) SC-NEVPT2 / eV | 4.032 |
| E(T1) SC-NEVPT2 / eV | 2.276 |
| E(T2) SC-NEVPT2 / eV | 3.132 |
| f(S1) SC-NEVPT2 | 1.577271769 |
| f(S2) SC-NEVPT2 | 0.030043756 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OBEQOE |
| SMILES | OC1=C(OB- (F)(F)OC1=C1NH+ =C(C=C1)c1ccccc1)C1=CC=C(N1)c1ccccc1 |
| InChI | InChI=1S/C23H16BF2N2O3/c25-24(26)30-22(19-13-11-17(27-19)15-7-3-1-4-8-15)21(29)23(31-24)20-14-12-18(28-20)16-9-5-2-6-10-16/h1-14,27,29H/q-1/p+1 |
| Molecular Formula | C23 H17 B1 F2 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OBEQOE&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* |