Isodesmic Reactions | ΔH˚Rxn(298˚K) Hartrees | ΔH Rxn(298˚K) kcal/mol−1 | ΔfH˚(298˚K) CH3−xCH2FxOH, CH3CH2-xFxOH kcal∙mol−1 | Error kcal∙mol−1 | Equ. # |
CH2FCH2OH + CH4 = CH3CH2OH + CH3F − 254.173115a − 40.447961 − 154.926666 − 139.683801 Reference Values − 17.81 − 56.21 − 56.54 Kcal∙mol−1 | 0.010609 | 6.657243 | −101.6 | ±0.2 | 1 |
CH2FCH2OH + CH3CH3 = CH3CH2OH + CH3CH2F − 254.173115 − 79.717768 − 154.926666 − 178.963776 − 20.05 − 56.21 − 65.42 | 0.000441 | 0.276731 | −101.9 | ±1.3 | 2 |
Reported ΔfH˚ (298) kcal∙mol−1 |
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| −101.7 ± 0.7 |
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Standard Deviation over rxns |
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| ±0.1 |
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