Published April 29, 2026
| Version v1.0
Dataset
Open
OGUXAP01
Description
Excited state energies, ORCA output file and optimised ground state geometry of OGUXAP01. Full dataset available here: BenchmarkSet1500.csv.
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 | 3.1 |
| E(S2) SA-CASSCF / eV | 4.802 |
| E(T1) SA-CASSCF / eV | 2.452 |
| E(T2) SA-CASSCF / eV | 2.92 |
| f(S1) SA-CASSCF | 1.04e-05 |
| f(S2) SA-CASSCF | 0.067630042 |
| E(S1) SC-NEVPT2 / eV | 3.087 |
| E(S2) SC-NEVPT2 / eV | 3.782 |
| E(T1) SC-NEVPT2 / eV | 2.416 |
| E(T2) SC-NEVPT2 / eV | 2.916 |
| f(S1) SC-NEVPT2 | 1.04e-05 |
| f(S2) SC-NEVPT2 | 0.053265323 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OGUXAP01 |
| SMILES | Fc1ccccc1NN=C1C(=O)C=Cc2ccccc12 |
| InChI | InChI=1S/C16H11FN2O/c17-13-7-3-4-8-14(13)18-19-16-12-6-2-1-5-11(12)9-10-15(16)20/h1-10,18H |
| Molecular Formula | C16 H11 F1 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OGUXAP01&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* |