Isodesmic Reactions

ΔH˚_Rxn(298˚K)

Hartrees

ΔH _Rxn(298˚K) kcal/mol⁻¹

Δ_fH˚_(298˚K) CH_3−xCH₂F_xOH,

CH₃CH_2-xF_xOH kcal∙mol⁻¹

Error

kcal∙mol⁻¹

Equ.

#

CH₂FCH₂OH + CH₄ = CH₃CH₂OH + CH₃F

− 254.173115^a − 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 Δ_fH˚ (298) kcal∙mol⁻¹

−101.7 ± 0.7

Standard Deviation over rxns

±0.1