Published April 29, 2026
| Version v1.0
Dataset
Open
OYOROL
Description
Excited state energies, ORCA output file and optimised ground state geometry of OYOROL. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2016.03.036 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.666 |
| E(S2) SA-CASSCF / eV | 4.888 |
| E(T1) SA-CASSCF / eV | 2.652 |
| E(T2) SA-CASSCF / eV | 4.407 |
| f(S1) SA-CASSCF | 0.066386528 |
| f(S2) SA-CASSCF | 0.008893674 |
| E(S1) SC-NEVPT2 / eV | 3.922 |
| E(S2) SC-NEVPT2 / eV | 4.795 |
| E(T1) SC-NEVPT2 / eV | 2.871 |
| E(T2) SC-NEVPT2 / eV | 4.0 |
| f(S1) SC-NEVPT2 | 0.055804015 |
| f(S2) SC-NEVPT2 | 0.008725658 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OYOROL |
| SMILES | Fc1cccc(c1)C(=O)NN=C1C(=O)Nc2ccccc12 |
| InChI | InChI=1S/C15H10FN3O2/c16-10-5-3-4-9(8-10)14(20)19-18-13-11-6-1-2-7-12(11)17-15(13)21/h1-8H,(H,19,20)(H,17,18,21) |
| Molecular Formula | C15 H10 F1 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OYOROL&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* |