| Isodesmic Reactions Target Specie | ΔH˚Rxn(298˚K) Hartrees | ΔH˚Rxn(298˚K) Kcal/mole1 | ΔfH˚(298˚K) kcal∙mol−1 | Error kcal∙mol−1 |
| CH2FCH2OH + CH4 = CH3CH2OH + CH3F −254.173115 −40.447961 −154.926666 −139.683801 −17.81 −56.21 −56.54 | 0.010609 | 6.657243 | −101.6 | ±0.2 |
| 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 |
| Reported ΔfH˚ (298) kcal∙mol−1 |
|
| −101.7 ± 0.7 |
|
| Standard Deviation over rxns |
|
| ±0.1 |
|
| CH3CHFOH + CH3CH2CH3 = CH3CH2OH + CH3CH2CH2F −254.19203 −118.990915 −154.926666 −218.237381 −25.02 −56.21 −70.24 | 0.018898 | 11.85867 | −113.3 | ±1.5 |
| CH3CHFOH + CH3CH3 = CH3CH2OH + CH3CH2F −254.19203 −79.717768 −154.926666 −178.963776 −20.05 −56.21 −65.42 | 0.019356 | 12.14606 | −113.7 | ±1.3 |
| Reported ΔfH˚ (298) kcal∙mol−1 |
|
| −113.5 ± 1.4 |
|
| Standard Deviation over rxns |
|
| ±0.2 |
|
| C•HFCH2OH + CH3CH2CH3 = CH3CH2O• + CH3CH2CH2F −253.518298 −118.990915 −154.268107 −218.237381 −25.02 −3.01 −70.24 | 0.003725 | 2.337471 | −50.6 | ±1.4 |
| C•HFCH2OH + CH4 = CH3CH2O• + CH3F −253.518298 −40.447961 −154.268107 −139.683801 −17.81 −3.01 −56.54 | 0.014351 | 9.005382 | −50.8 | ±0.1 |
| Reported ΔfH˚ (298) kcal∙mol−1 |
|
| −50.7 ± 0.8 |
|
| Standard Deviation over rxns |
|
| ±0.1 |
|
| CH2FCH•OH + CH3CH3 = CH3CH2O• + CH3CH2F −253.518298 −79.717768 −154.268107 −178.963776 −20.05 −3.01 −65.42 | 0.012436 | 7.803702 | −56.2 | ±1.2 |
| CH2FCH•OH + CH4 = CH3CH2O• + CH3F −253.518298 −40.447961 −154.268107 −139.683801 −17.81 −3.01 −56.54 | 0.022604 | 14.18421 | −55.9 | ±0.1 |
| Reported ΔfH˚ (298) kcal∙mol−1 |
|
| −56.1 ± 0.6 |
|