. 2021 Apr 21;125(17):8993–9010. doi: 10.1021/acs.jpcc.0c11034

Table 9. Mean Absolute and Mean Signed Deviations for the Theoretical E_1/2(ν, J) Parameters Compared to Experimental E₀(ν, J) Values for Au(111)⁶⁸.

	MAD (eV) H₂			MSD (eV) H₂			MAD (eV) D₂			MSD (eV) D₂
Au(111)	total	ν = 0	ν = 1	total	ν = 0	ν = 1	total	ν = 0	ν = 1	total	ν = 0	ν = 1
MS-PBEl²⁴	0.106	0.104	0.107	–0.106	–0.104	–0.107	0.092	0.084	0.100	–0.084	–0.056	–0.112
MS-PBEl-rVV10	0.029	0.038	0.018	–0.028	–0.038	–0.016	0.044	0.045	0.042	–0.044	–0.045	–0.042
MS-B86bl²⁴	0.139	0.131	0.150	–0.139	–0.131	–0.150	0.112	0.100	0.127	–0.112	–0.100	–0.128
MS-B86b-rVV10	0.050	0.053	0.046	–0.050	–0.053	–0.046	0.061	0.059	0.065	–0.061	–0.059	–0.065
MS-RPBE-rVV10	0.062	0.061	0.062	–0.062	–0.061	–0.062	0.073	0.068	0.078	–0.073	–0.068	–0.078

Table 9. Mean Absolute and Mean Signed Deviations for the Theoretical E1/2(ν, J) Parameters Compared to Experimental E0(ν, J) Values for Au(111)68.