. 2021 Mar 30;125(13):2770–2781. doi: 10.1021/acs.jpca.1c02326

Table 2. Binding Energy (E_b), at Various Levels of Theory, of Benzene on the {010} Forsterite Surface^a.

level of theory	E_b (eV)	d_cm (Å)	E.T.^scf (s)
DRSLL/CP-DZP^b	0.75	3.17
DRSLL/DZP^b	1.80	3.17	78.711
PBE-D4/CP-DZP^b	0.84	2.45
PBE-D4/DZP^c	1.81	2.45	66.304^d (1381.018^e)
PBE-D4/CP-TZP//PBE-D4/DZP^b	0.70	2.45
PBE-D4/TZP//PBE-D4/DZP^c	1.70	2.45
PBE-D2/PW⁵⁴	0.87
B3LYP-D2/TZP//B3LYP-D2/DZP⁵³	1.29	2.42

d_cm is the distance between the center of the ring and the near Mg atom on the surface. .../TZP//.../DZP indicates a single-point calculation of the optimized geometry at the DZP level, whereas CP indicates a counterpoise-corrected basis set. Elapsed time per SCF cycle (E.T.^scf), only for the adsorbate on the surface, is reported for the corresponding theoretical level.

This work.

As a without CP correction.

Elapsed time per SCF cycle without D4 correction.

Elapsed time at PBE/PW (VASP).

Table 2. Binding Energy (Eb), at Various Levels of Theory, of Benzene on the {010} Forsterite Surfacea.

Table 2. Binding Energy (E_b), at Various Levels of Theory, of Benzene on the {010} Forsterite Surface^a.