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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%

Notes.(†) Literature study does not present uncertainty of allyl alcohol BE measurement.

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