Table 4. Coal Molecular Structure Activity Parameters.
| category | ELUMO (eV) | EHOMO (eV) | ΔEgap (eV) |
|---|---|---|---|
| –CH2–CH3 structure | 0.02284 | –0.29967 | 0.32244 |
| –CH2–CH2–ĊH2 structure | 0.02348 | –0.25799 | 0.28147 |
| –O–CH2–CH3 structure | 0.02012 | –0.28179 | 0.30191 |
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