Open Access

Table 2

Comparison between ML-predicted and literature BE values (rounded to the nearest 10 K) for leave-one-molecule-out cross validation.

Name Molecule Surface or coverage Prediction (K) Literature (K) Deviation
Acetone CH3C(O)CH3 Water 4520± 450 4690 ± 240 −3.6%
Acetonitrile CH3CN Metal 6730± 880 5530±360 21%
Allyl alcohol C3H5OH Metal 7110 ± 1740 6010(†) 18%
Ammonia NH3 Carbon 2870 ± 1700 2990 ± 240 −4.0%
Methane CH4 Carbon 1870 ± 470 1700 ± 120 10%
Methyl formate CH3OCHO Water 5390 ± 540 4510 ± 530 19%
Nonacosane C29H60 Carbon 23720 ± 220 23720 ± 930 0.0%
Thymine C5H6N2O2 Metal 11680± 2600 12930 ± 240 −9.6%
Acetonitrile CH3CN Multilayer 4030± 470 4800 ± 190 −16%
Ammonia NH3 Multilayer 3330 ± 960 3030 ± 240 9.9%
Methyl formate CH3OCHO Multilayer 4520± 470 4110 ± 200 10%

Notes. (†)Literature study does not present uncertainty of allyl alcohol BE measurement. A version of this table with the BEs in eV is shown in Table 4.

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