Published April 29, 2026
| Version v1.0
Dataset
Open
BOCFOP
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOCFOP. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.poly.2008.04.052 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.619 |
| E(S2) SA-CASSCF / eV | 5.67 |
| E(T1) SA-CASSCF / eV | 3.801 |
| E(T2) SA-CASSCF / eV | 3.892 |
| f(S1) SA-CASSCF | 0.017766642 |
| f(S2) SA-CASSCF | 0.901757736 |
| E(S1) SC-NEVPT2 / eV | 3.703 |
| E(S2) SC-NEVPT2 / eV | 4.203 |
| E(T1) SC-NEVPT2 / eV | 3.159 |
| E(T2) SC-NEVPT2 / eV | 3.197 |
| f(S1) SC-NEVPT2 | 0.013288587 |
| f(S2) SC-NEVPT2 | 0.588954865 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOCFOP |
| SMILES | O=N(=O)c1ccc(cc1)C#CSe c1cccc2ccccc12 |
| InChI | InChI=1S/C18H11NO2Se/c20-19(21)16-10-8-14(9-11-16)12-13-22-18-7-3-5-15-4-1-2-6-17(15)18/h1-11H |
| Molecular Formula | C18 H11 N1 O2 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOCFOP&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* |