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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