Published April 29, 2026
| Version v1.0
Dataset
Open
OYANAE
Description
Excited state energies, ORCA output file and optimised ground state geometry of OYANAE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.3998/ark.5550190.0012.602 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.963 |
| E(S2) SA-CASSCF / eV | 5.448 |
| E(T1) SA-CASSCF / eV | 2.813 |
| E(T2) SA-CASSCF / eV | 2.941 |
| f(S1) SA-CASSCF | 0.000611255 |
| f(S2) SA-CASSCF | 0.779497542 |
| E(S1) SC-NEVPT2 / eV | 3.207 |
| E(S2) SC-NEVPT2 / eV | 4.092 |
| E(T1) SC-NEVPT2 / eV | 3.091 |
| E(T2) SC-NEVPT2 / eV | 3.268 |
| f(S1) SC-NEVPT2 | 0.000661524 |
| f(S2) SC-NEVPT2 | 0.585557135 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OYANAE |
| SMILES | CN(C(=Se )NC(=O)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C15H14N2OSe/c1-17(13-10-6-3-7-11-13)15(19)16-14(18)12-8-4-2-5-9-12/h2-11H,1H3,(H,16,18,19) |
| Molecular Formula | C15 H14 N2 O1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OYANAE&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* |