| Standard Deviation over rxns |
|
| ±0.1 |
|
| CH2FCH2O• + CH3CH2CH3 = CH3CHO• + CH3CH2CH2F −253.509195 −118.990915 −154.268107 −218.237381 −25.02 −3.01 −70.24 | −0.00538 | −3.37474 | −44.9 | ±1.4 |
| CH2FCH2O• + CH4 = CH3O• + CH3CH2F −253.509195 −40.447961 −114.989112 −178.963776 −17.81 5.15 −65.42 | 0.004268 | 2.678208 | −45.1 | ±1.2 |
| Reported ΔfH˚ (298) kcal∙mol−1 |
|
| −45.0 ± 1.3 |
|
| Standard Deviation over rxns |
|
| ±0.1 |
|
| CH2•CHFOH + CH4 = CH3O• + CH3CH2F −253.532134 −40.447961 −114.989112 −178.963776 −17.81 5.15 −65.42 | 0.027207 | 17.07264 | −59.5 | ±1.2 |
| CH2•CHFOH + CH3CH3 = CH3CH2O• + CH3CH2F −253.532134 −79.717768 −154.268107 −178.963776 −20.05 −3.01 −65.42 | 0.018019 | 11.30708 | −59.7 | ±1.2 |
| Reported ΔfH˚ (298) kcal∙mol−1 |
|
| −59.6 ± 1.2 |
|
| Standard Deviation over rxns |
|
| ±0.1 |
|
| CH3CF•OH + CH3CH3 = CH3CH2O• + CH3CH2F −253.542527 −79.717768 −154.268107 −178.963776 −20.05 −5.01 −65.42 | 0.028412 | 17.82879 | −68.2 | ±1.2 |
| CH3CF•OH + CH3CH2CH3 = CH3CH2O• + CH3CH2CH2F −253.542527 −118.990915 −154.268107 −218.237381 −25.02 −5.01 −70.24 | 0.027954 | 17.54139 | −67.8 | ±1.4 |
| Reported ΔfH˚ (298) kcal∙mol−1 |
|
| −68.0 ± 1.3 |
|
| Standard Deviation over rxns |
|
| ±0.2 |
|
| CH3CHFO• + CH4 = CH3O• + CH3CH2F −253.530783 −40.447961 −114.989112 −178.963776 −17.81 5.15 −65.42 | 0.025856 | 16.22487 | −58.7 | ±1.2 |
| CH3CHFO• + CH3CH3 = CH3CH2O• + CH3CH2F −253.530783 −79.717768 −154.268107 −178.963776 −20.05 −3.01 −65.42 | 0.016668 | 10.45932 | −58.8 | ±1.2 |
| Reported ΔfH˚ (298) kcal∙mol−1 |
|
| −58.8 ± 1.2 |
|
| Standard Deviation over rxns |
|
| ±0.2 |
|
| CH2FCHFOH + CH4 = CH3CH2OH + CH2F2 −353.429924 −40.447961 −154.926666 −238.938973 −17.81 −56.21 −108.07 | 0.012246 | 7.684475 | −154.2 | ±1.6 |
| CH2FCHFOH + CH3CH2CH3 = CH3CH2OH + CH3CH2CHF2 −353.429924 −118.990915 −154.926666 −317.498882 −25.02 −56.21 −125.82 | −0.00471 | −2.95494 | −154.1 | ±1.9 |
| Reported ΔfH˚ (298) kcal∙mol−1 |
|
| −154.2 ± 1.7 |
|
| Standard Deviation over rxns |
|
| ±0.6 |
|
| CF2HCH2OH + CH4 = CH3CH2OH + CH2F2 −353.431533 40.447961 −154.926666 −238.938973 −17.81 −56.21 −108.07 | 0.013855 | 8.694137 | −155.2 | ±1.6 |
| CF2HCH2OH + CH3CH3 = CH3CH2OH + CH3CHF2 −353.431533 −79.717768 −154.926666 −278.225303 −20.05 −56.21 −120.87 | −0.00267 | −1.67419 | −155.4 | ±1.8 |