Published April 29, 2026
| Version v1.0
Dataset
Open
OYANEI
Description
Excited state energies, ORCA output file and optimised ground state geometry of OYANEI. Full dataset available here: BenchmarkSet1500.csv.
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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 | 2.971 |
| E(S2) SA-CASSCF / eV | 5.447 |
| E(T1) SA-CASSCF / eV | 2.822 |
| E(T2) SA-CASSCF / eV | 2.949 |
| f(S1) SA-CASSCF | 0.000752299 |
| f(S2) SA-CASSCF | 0.690339083 |
| E(S1) SC-NEVPT2 / eV | 3.212 |
| E(S2) SC-NEVPT2 / eV | 4.049 |
| E(T1) SC-NEVPT2 / eV | 3.098 |
| E(T2) SC-NEVPT2 / eV | 3.278 |
| f(S1) SC-NEVPT2 | 0.000813315 |
| f(S2) SC-NEVPT2 | 0.513143696 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OYANEI |
| SMILES | CN(C(=Se )NC(=O)c1ccc(C)cc1)c1ccccc1 |
| InChI | InChI=1S/C16H16N2OSe/c1-12-8-10-13(11-9-12)15(19)17-16(20)18(2)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,17,19,20) |
| Molecular Formula | C16 H16 N2 O1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OYANEI&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* |