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Table 3
Views of the most stable geometries of the adsorbed CH3CN and CH3NC, and HCN and HNC couples of isomers on α-quartz (0001).
| CH3CN | CH3NC | |
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| Eads = 460 meV | Eads = 414 meV | |
| 10.61 kcal mol-1 | 9.55 kcal mol-1 | |
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| HCN | HNC | |
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| Eads = 212 meV | Eads = 421 meV | |
| 4.89 kcal mol-1 | 9.72 kcal mol-1 | |
Notes. Adsorption energies Eads are given in meV and kcal mol-1.
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