. 2022 Dec 30;127(1):142–152. doi: 10.1021/acs.jpca.2c07414

Table 2. Fitted Rotational Barrier W_r and Diffusion Barrier W_x of Adsorbed Formic Acid for Different Computational Methods^a.

	PW91	PBE	RPBE	PBE TS	PBE D3	RPBE D3
W_r/meV	25	23	12	21	28	33
W_x/eV	0.24	0.20	0.13	0.24	0.15	0.22
D_e/eV	0.40	0.47	0.43	0.77	0.86	0.84

For each method the resulting binding energy of formic acid is listed.

Table 2. Fitted Rotational Barrier Wr and Diffusion Barrier Wx of Adsorbed Formic Acid for Different Computational Methodsa.