CO adsorption sites on interstellar water ices explored with machine learning potentials - Binding energy distributions and snowline

Open Access

Table A.9

Mean absolute error (MAE) in K of binding energies for benchmarked DFT functionals.

Level of theory	MAE (K)
MN12-SX-D3BJ/def2-TZVP	21
LC-VV10/def2-TZVP	24
ω-PBE-D3MBJ/def2-TZVP	39
ω-B97M-V/def2-TZVP	44
PW6B95-D3BJ/def2-TZVP	45
M06-2X/def2-TZVP	47
REVPBE0-D3BJ/def2-TZVP	50
M05/def2-TZVP	51
REVPBE0-NL/def2-TZVP	59
MPWB1K-D3BJ/def2-TZVP	63
ω-B97M-D3BJ/def2-TZVP	65
B97-2-D3BJ/def2-TZVP	70
M11-D3BJ/def2-TZVP	75
M08-HX/def2-TZVP	76
B3LYP-D3BJ/def2-TZVP	141

Notes. The reference energy is CCSD(T)/CBS. The table includes some of the best and popular out of a total of 166 meta-hybrid, hybrid, and long-range corrected XC functionals. The structures included in the binding energy benchmark are: CO − W₂ − a, CO − W₂ − b and CO − W₃ − b

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