Published April 29, 2026
| Version v1.0
Dataset
Open
OQEWOX
Description
Excited state energies, ORCA output file and optimised ground state geometry of OQEWOX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201100226 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.894 |
| E(S2) SA-CASSCF / eV | 3.036 |
| E(T1) SA-CASSCF / eV | 2.739 |
| E(T2) SA-CASSCF / eV | 2.877 |
| f(S1) SA-CASSCF | 0.000165013 |
| f(S2) SA-CASSCF | 0.000290433 |
| E(S1) SC-NEVPT2 / eV | 2.974 |
| E(S2) SC-NEVPT2 / eV | 3.04 |
| E(T1) SC-NEVPT2 / eV | 2.849 |
| E(T2) SC-NEVPT2 / eV | 2.907 |
| f(S1) SC-NEVPT2 | 0.000169563 |
| f(S2) SC-NEVPT2 | 0.000290869 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OQEWOX |
| SMILES | Se =C1CN(C(=Se )CN1c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C16H14N2Se2/c19-15-12-18(14-9-5-2-6-10-14)16(20)11-17(15)13-7-3-1-4-8-13/h1-10H,11-12H2 |
| Molecular Formula | C16 H14 N2 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OQEWOX&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* |