Open Access
Table 4
Comparison between predicted and observed values of BE obtained from the literature measured in eV and rounded to nearest 0.01 eV.
| Name | Molecule | Surface or coverage | Prediction (eV) | Observation (eV) | Deviation |
|---|---|---|---|---|---|
| Acetone | CH3C(O)CH3 | Water | 0.39 ± 0.04 | 0.40 ± 0.02 | −3.6% |
| Acetonitrile | CH3CN | Metal | 0.58 ± 0.08 | 0.48 ± 0.03 | 21% |
| Allyl alcohol | C3H5OH | Metal | 0.61 ± 0.15 | 0.52 (†) | 18% |
| Ammonia | NH3 | Carbon | 0.25 ± 0.15 | 0.26 ± 0.02 | −4.0% |
| Methane | CH4 | Carbon | 0.16 ± 0.04 | 0.15 ± 0.01 | 10% |
| Methyl formate | CH3OCHO | Water | 0.46 ± 0.04 | 0.39 ± 0.05 | 19% |
| Nonacosane | C29H60 | Carbon | 2.04 ± 0.02 | 2.04+ 0.00 | 0.0% |
| Thymine | C5H6N2O2 | Metal | 1.01 ± 0.22 | 1.11 ± 0.02 | −9.6% |
| Acetonitrile | CH3CN | Multilayer | 0.35 ± 0.04 | 0.42 ± 0.04 | −16% |
| Ammonia | NH3 | Multilayer | 0.26 ± 0.10 | 0.26 ± 0.01 | 9.9% |
| Methyl formate | CH3OCHO | Multilayer | 0.43 ± 0.09 | 0.35 ± 0.02 | 10% |
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