TABLE 3.
Calculated EHOMO, ELUMO, energy gap (EL-EH), chemical potential (μ), electro negativity (χ), global hardness (η), global softness (S) and global electrophilicity index (ω) at 298.15 K for CAF, CA, monomer model and dimer model of cocrystal.
| Molecule | EH (eV) | EL (eV) | EL-EH (eV) | χ (eV) | μ (eV) | η (eV) | S (eV) | ω (eV) | ΔNmax |
|---|---|---|---|---|---|---|---|---|---|
| CAF | −6.3452 | −1.3132 | 5.0320 | 3.8292 | −3.8292 | 2.5160 | 0.1987 | 2.9139 | 1.5219 |
| CA | −8.1297 | −0.8634 | 7.2663 | 4.4966 | −4.4966 | 3.6332 | 0.1376 | 2.7827 | 1.2376 |
| CAF-CA (monomer) | −6.9828 | −1.9451 | 5.0377 | 4.4640 | −4.4640 | 2.5189 | 0.1985 | 3.9556 | 1.7722 |
| CAF-CA (dimer) | −6.5164 | −1.6008 | 4.9155 | 4.0586 | −4.0586 | 2.4578 | 0.2034 | 3.3510 | 1.6513 |