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Estimated ionization potential (IP), electronic affinity (EA), global hardness (η), global softness (S), chemical potential (µ), electronegativity (χ), and the electrophilicity index (ω) energy of the four optimized selected molecular structures.
| PubChem CID | IP (eV) | EA (eV) | η | S | µ | χ | ω |
|---|---|---|---|---|---|---|---|
| 102004710 | 5.296 | 0.868 | 2.214 | 0.452 | −3.082 | 3.082 | 2.145 |
| 198912 | 5.126 | 0.157 | 2.485 | 0.402 | −2.642 | 2.642 | 1.404 |
| 11969465 | 6.202 | 1.659 | 2.272 | 0.44 | −3.931 | 3.931 | 3.401 |
| 5281349 | 5.095 | 0.796 | 2.149 | 0.465 | −2.946 | 2.946 | 2.019 |
