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. 2024 Feb 27;128(9):1634–1645. doi: 10.1021/acs.jpca.3c08364

Table 1. Calculated Adiabatic and Vertical Ionization Energies for ONA and Comparison to Experimental Values in Literature.

method	IE_ad (eV)	IE_vert (eV)
B3LYP/6-311+G(d)	8.26	8.39
B3LYP/Def2TZVPP	8.20	8.33
CAM-B3LYP/6-311+G(d)	8.30	8.45
CAM-B3LYP/Def2TZVPP	8.23	8.39
ωB97XD/6-311+G(d)	8.25	8.41
ωB97XD/Def2TZVPP	8.19	8.34
Expt	8.27^a	8.43^b

^a

ref (21).

^b

ref (32).