Published April 29, 2026
| Version v1.0
Dataset
Open
FOQBEU
Description
Excited state energies, ORCA output file and optimised ground state geometry of FOQBEU. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-0034-1378525 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.416 |
| E(S2) SA-CASSCF / eV | 4.65 |
| E(T1) SA-CASSCF / eV | 2.282 |
| E(T2) SA-CASSCF / eV | 2.426 |
| f(S1) SA-CASSCF | 0.003453515 |
| f(S2) SA-CASSCF | 0.670871573 |
| E(S1) SC-NEVPT2 / eV | 2.546 |
| E(S2) SC-NEVPT2 / eV | 3.599 |
| E(T1) SC-NEVPT2 / eV | 2.429 |
| E(T2) SC-NEVPT2 / eV | 2.675 |
| f(S1) SC-NEVPT2 | 0.0036395 |
| f(S2) SC-NEVPT2 | 0.519210799 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FOQBEU |
| SMILES | NC(=Se )c1ccc2ccccc2c1 |
| InChI | InChI=1S/C11H9NSe/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13) |
| Molecular Formula | C11 H9 N1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FOQBEU&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* |