Published April 29, 2026
| Version v1.0
Dataset
Open
OGUWES02
Description
Excited state energies, ORCA output file and optimised ground state geometry of OGUWES02. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja020589x (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.12 |
| E(S2) SA-CASSCF / eV | 4.817 |
| E(T1) SA-CASSCF / eV | 2.349 |
| E(T2) SA-CASSCF / eV | 3.287 |
| f(S1) SA-CASSCF | 0.210378384 |
| f(S2) SA-CASSCF | 0.618135133 |
| E(S1) SC-NEVPT2 / eV | 3.029 |
| E(S2) SC-NEVPT2 / eV | 3.19 |
| E(T1) SC-NEVPT2 / eV | 2.327 |
| E(T2) SC-NEVPT2 / eV | 3.181 |
| f(S1) SC-NEVPT2 | 0.162897704 |
| f(S2) SC-NEVPT2 | 0.388703515 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OGUWES02 |
| SMILES | Fc1ccc(NN=C2C(=O)C=Cc3ccccc23)cc1 |
| InChI | InChI=1S/C16H11FN2O/c17-12-6-8-13(9-7-12)18-19-16-14-4-2-1-3-11(14)5-10-15(16)20/h1-10,18H |
| Molecular Formula | C16 H11 F1 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OGUWES02&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* |