Isodesmic Reactions

ΔH˚Rxn(298˚K)

Hartrees

ΔH Rxn(298˚K) kcal/mol−1

Δf(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

−101.7 ± 0.7

Standard Deviation over rxns

±0.1