Table 4. HOMO Energies (eV) of Several Closed-Shell Atomic Anions and the Opposite of the Experimental EA As Reference Value.
BLYP | B3LYP | CAM-B3LYP | SAOP | B-GLLB-VWN | −EA | |
---|---|---|---|---|---|---|
H– | +1.387 | +0.886 | –0.340 | –0.517 | –1.520 | –0.754 |
Li– | +0.539 | +0.577 | –0.109 | –0.329 | –0.830 | –0.618 |
Na– | +0.473 | +0.282 | –0.176 | –0.347 | –0.791 | –0.549 |
K– | +0.621 | +0.433 | –0.073 | –0.360 | –0.696 | –0.497 |
F– | +1.289 | +0.021 | –1.876 | –2.626 | –3.706 | –3.401 |
Cl– | +0.306 | –0.722 | –2.408 | –3.463 | –4.306 | –3.613 |
Br– | –0.100 | –1.062 | –2.700 | –3.812 | –4.327 | –3.364 |
MSE | +2.47 | +1.89 | +0.73 | +0.19 | –0.48 | |
MAE | +2.47 | +1.89 | +0.73 | +0.32 | +0.48 |