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. 2019 Dec 3;16(1):443–452. doi: 10.1021/acs.jctc.9b00981

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