Published April 29, 2026
| Version v1.0
Dataset
Open
FOQBAQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of FOQBAQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(19.8 MB)
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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 | 2.602 |
| E(S2) SA-CASSCF / eV | 4.608 |
| E(T1) SA-CASSCF / eV | 2.439 |
| E(T2) SA-CASSCF / eV | 2.58 |
| f(S1) SA-CASSCF | 0.001460813 |
| f(S2) SA-CASSCF | 0.434371781 |
| E(S1) SC-NEVPT2 / eV | 2.609 |
| E(S2) SC-NEVPT2 / eV | 3.648 |
| E(T1) SC-NEVPT2 / eV | 2.476 |
| E(T2) SC-NEVPT2 / eV | 2.697 |
| f(S1) SC-NEVPT2 | 0.00146483 |
| f(S2) SC-NEVPT2 | 0.343832987 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FOQBAQ |
| SMILES | COc1cc(cc(OC)c1OC)C(N)=Se |
| InChI | InChI=1S/C10H13NO3Se/c1-12-7-4-6(10(11)15)5-8(13-2)9(7)14-3/h4-5H,1-3H3,(H2,11,15) |
| Molecular Formula | C10 H13 N1 O3 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FOQBAQ&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* |