Selected ATcT [1, 2] enthalpy of formation based on version 1.122 of the Thermochemical Network [3]
This version of ATcT results was partially described in Ruscic et al. [4], and was also used for the initial development of high-accuracy ANLn composite electronic structure methods [5].| Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass |
ATcT ID |
|---|---|---|---|---|---|---|---|---|
| Difluoromethylene | CF2 (g) | F](../images/297.png) | -193.99 | -193.51 | ± 0.38 | kJ/mol | 50.00751 ± 0.00080 | 2154-59-8*0 |
Representative Geometry of CF2 (g)
Top contributors to the provenance of ΔfH° of CF2 (g)
The 20 contributors listed below account only for 73.5% of the provenance of ΔfH° of CF2 (g).A total of 97 contributors would be needed to account for 90% of the provenance.
Please note: The list is limited to 20 most important contributors or, if less, a number sufficient to account for 90% of the provenance. The Reference acts as a further link to the relevant references and notes for the measurement. The Measured Quantity is normaly given in the original units; in cases where we have reinterpreted the original measurement, the listed value may differ from that given by the authors. The quoted uncertainty is the a priori uncertainty used as input when constructing the initial Thermochemical Network, and corresponds either to the value proposed by the original authors or to our estimate; if an additional multiplier is given in parentheses immediately after the prior uncertainty, it corresponds to the factor by which the prior uncertainty needed to be multiplied during the ATcT analysis in order to make that particular measurement consistent with the prevailing knowledge contained in the Thermochemical Network.
| Contribution (%) | TN ID | Reaction | Measured Quantity | Reference |
|---|---|---|---|---|
| 18.7 | 3660.14 | CF2 (g) → CF (g) + F (g) | ΔrH°(0 K) = 514.41 ± 0.8 kJ/mol | Csontos 2010 |
| 9.5 | 3647.1 | CF2 (g) → C (g) + F2 (g) | ΔrH°(0 K) = 905.29 ± 1.2 kJ/mol | Csontos 2010 |
| 8.2 | 3697.1 | C2F4 (g) → 2 CF2 (g) | ΔrG°(1350 K) = 49.48 ± 2.13 kJ/mol | Cobos 2013, 3rd Law |
| 7.9 | 3641.6 | CF2 (g) → C (g) + 2 F (g) | ΔrH°(0 K) = 253.26 ± 0.30 kcal/mol | Karton 2008, Karton 2011 |
| 7.9 | 3641.11 | CF2 (g) → C (g) + 2 F (g) | ΔrH°(0 K) = 253.38 ± 0.3 kcal/mol | Feller 2008 |
| 3.4 | 3672.2 | CHF (g) + F (g) → CF2 (g) + H (g) | ΔrH°(0 K) = -203.80 ± 1.2 kJ/mol | Csontos 2010 |
| 3.2 | 3650.9 | CF3 (g) → CF2 (g) + F (g) | ΔrH°(0 K) = 348.56 ± 1.6 kJ/mol | Csontos 2010 |
| 2.2 | 3641.5 | CF2 (g) → C (g) + 2 F (g) | ΔrH°(0 K) = 253.16 ± 0.56 kcal/mol | Karton 2011 |
| 1.9 | 3641.1 | CF2 (g) → C (g) + 2 F (g) | ΔrH°(0 K) = 252.9 ± 0.6 kcal/mol | Dixon 1999, note unc2 |
| 1.4 | 3697.5 | C2F4 (g) → 2 CF2 (g) | ΔrG°(1375 K) = 47.9 ± 5 kJ/mol | Schug 1978, Cobos 2013, 3rd Law |
| 1.3 | 3669.1 | CHF (g) → C (g) + 1/2 H2 (g) + 1/2 F2 (g) | ΔrH°(0 K) = 562.79 ± 1.2 kJ/mol | Csontos 2010 |
| 1.0 | 3671.2 | CHF (g) → CF (g) + H (g) | ΔrH°(0 K) = 310.60 ± 1.2 kJ/mol | Csontos 2010 |
| 0.9 | 3697.8 | C2F4 (g) → 2 CF2 (g) | ΔrH°(0 K) = 68.12 ± 1.50 kcal/mol | Ruscic W1RO |
| 0.8 | 3697.7 | C2F4 (g) → 2 CF2 (g) | ΔrH°(0 K) = 66.71 ± 1.60 kcal/mol | Ruscic G4 |
| 0.8 | 3697.6 | C2F4 (g) → 2 CF2 (g) | ΔrH°(0 K) = 67.64 ± 1.60 kcal/mol | Ruscic CBS-n |
| 0.7 | 3641.9 | CF2 (g) → C (g) + 2 F (g) | ΔrH°(0 K) = 252.93 ± 1 kcal/mol | Matus 2008, est unc |
| 0.7 | 3641.10 | CF2 (g) → C (g) + 2 F (g) | ΔrH°(0 K) = 252.89 ± 1 kcal/mol | Matus 2008, est unc |
| 0.7 | 3642.10 | CF2 (g, triplet) → C (g) + 2 F (g) | ΔrH°(0 K) = 196.21 ± 1 kcal/mol | Matus 2008, est unc |
| 0.7 | 3642.9 | CF2 (g, triplet) → C (g) + 2 F (g) | ΔrH°(0 K) = 196.44 ± 1 kcal/mol | Matus 2008, est unc |
| 0.6 | 392.11 | F2 (g) → 2 F (g) | ΔrH°(0 K) = 36.91 ± 0.05 kcal/mol | Feller 2014 |
Top 10 species with enthalpies of formation correlated to the ΔfH° of CF2 (g)
The correlation coefficient is a number from -1 to 1, with 1 representing perfectly correlated species, -1 representing perfectly anti-correlated species, and 0 representing perfectly uncorrelated species.
| Correlation Coefficent (%) | Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass | ATcT ID |
|---|---|---|---|---|---|---|---|---|---|
| 100.0 | Difluoromethylene | CF2 (g, singlet) | F](../images/397.png) | -193.99 | -193.51 | ± 0.38 | kJ/mol | 50.00751 ± 0.00080 | 2154-59-8*2 |
| 99.8 | Difluoromethylene | CF2 (g, triplet) | F](../images/396.png) | 43.20 | 43.92 | ± 0.38 | kJ/mol | 50.00751 ± 0.00080 | 2154-59-8*1 |
| 63.0 | Difluoromethylene anion | [CF2]- (g) | F](../images/905.png) | -211.25 | -210.03 | ± 0.59 | kJ/mol | 50.00805 ± 0.00080 | 66212-40-6*0 |
| 39.7 | Difluoromethyliumyl | [CF2]+ (g) | F](../images/789.png) | 908.37 | 908.80 | ± 0.89 | kJ/mol | 50.00696 ± 0.00080 | 54250-40-7*0 |
| 33.6 | Fluoromethylene | CHF (g) | ![[CH]F](../images/554.png) | 148.26 | 148.54 | ± 0.44 | kJ/mol | 32.01704 ± 0.00080 | 13453-52-6*0 |
| 33.6 | Fluoromethylene | CHF (g, singlet) | ![[CH]F](../images/214.png) | 148.26 | 148.54 | ± 0.44 | kJ/mol | 32.01704 ± 0.00080 | 13453-52-6*2 |
| 25.0 | Tetrafluoroethylene | C2F4 (g) |  | -671.52 | -674.93 | ± 0.57 | kJ/mol | 100.0150 ± 0.0016 | 116-14-3*0 |
| 23.8 | Fluoromethylene | CHF (g, triplet) | ![[CH]F](../images/298.png) | 210.12 | 210.45 | ± 0.68 | kJ/mol | 32.01704 ± 0.00080 | 13453-52-6*1 |
| 23.5 | Fluoromethylene anion | [CHF]- (g) | ![[CH-]F](../images/661.png) | 95.87 | 96.40 | ± 0.62 | kJ/mol | 32.01759 ± 0.00080 | 71267-42-0*0 |
| 20.5 | Trifluoromethylium | [CF3]+ (g) | (F)F](../images/244.png) | 409.00 | 405.93 | ± 0.51 | kJ/mol | 69.00536 ± 0.00080 | 18851-76-8*0 |
Most Influential reactions involving CF2 (g)
Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.| Influence Coefficient | TN ID | Reaction | Measured Quantity | Reference |
|---|---|---|---|---|
| 1.000 | 3648.1 | CF2 (g, singlet) → CF2 (g) | ΔrH°(0 K) = 0 ± 0 cm-1 | triv |
| 0.889 | 3644.1 | [CF2]- (g) → CF2 (g) | ΔrH°(0 K) = 0.179 ± 0.005 eV | Murray 1988, Liang 2004 |
| 0.709 | 3643.2 | CF2 (g) → [CF2]+ (g) | ΔrH°(0 K) = 11.42 ± 0.01 eV | Dyke 1974 |
| 0.216 | 3660.14 | CF2 (g) → CF (g) + F (g) | ΔrH°(0 K) = 514.41 ± 0.8 kJ/mol | Csontos 2010 |
| 0.153 | 3672.2 | CHF (g) + F (g) → CF2 (g) + H (g) | ΔrH°(0 K) = -203.80 ± 1.2 kJ/mol | Csontos 2010 |
| 0.148 | 3697.1 | C2F4 (g) → 2 CF2 (g) | ΔrG°(1350 K) = 49.48 ± 2.13 kJ/mol | Cobos 2013, 3rd Law |
| 0.118 | 3650.9 | CF3 (g) → CF2 (g) + F (g) | ΔrH°(0 K) = 348.56 ± 1.6 kJ/mol | Csontos 2010 |
| 0.113 | 3643.1 | CF2 (g) → [CF2]+ (g) | ΔrH°(0 K) = 11.445 ± 0.025 eV | Buckley 1995 |
| 0.097 | 3647.1 | CF2 (g) → C (g) + F2 (g) | ΔrH°(0 K) = 905.29 ± 1.2 kJ/mol | Csontos 2010 |
| 0.086 | 3641.11 | CF2 (g) → C (g) + 2 F (g) | ΔrH°(0 K) = 253.38 ± 0.3 kcal/mol | Feller 2008 |
| 0.086 | 3641.6 | CF2 (g) → C (g) + 2 F (g) | ΔrH°(0 K) = 253.26 ± 0.30 kcal/mol | Karton 2008, Karton 2011 |
| 0.055 | 3644.2 | [CF2]- (g) → CF2 (g) | ΔrH°(0 K) = 0.180 ± 0.020 eV | Schwartz 1999 |
| 0.044 | 3643.10 | CF2 (g) → [CF2]+ (g) | ΔrH°(0 K) = 11.430 ± 0.040 eV | Ruscic W1RO |
| 0.027 | 3697.5 | C2F4 (g) → 2 CF2 (g) | ΔrG°(1375 K) = 47.9 ± 5 kJ/mol | Schug 1978, Cobos 2013, 3rd Law |
| 0.024 | 3641.5 | CF2 (g) → C (g) + 2 F (g) | ΔrH°(0 K) = 253.16 ± 0.56 kcal/mol | Karton 2011 |
| 0.021 | 3641.1 | CF2 (g) → C (g) + 2 F (g) | ΔrH°(0 K) = 252.9 ± 0.6 kcal/mol | Dixon 1999, note unc2 |
| 0.017 | 3697.8 | C2F4 (g) → 2 CF2 (g) | ΔrH°(0 K) = 68.12 ± 1.50 kcal/mol | Ruscic W1RO |
| 0.015 | 3697.7 | C2F4 (g) → 2 CF2 (g) | ΔrH°(0 K) = 66.71 ± 1.60 kcal/mol | Ruscic G4 |
| 0.015 | 3697.6 | C2F4 (g) → 2 CF2 (g) | ΔrH°(0 K) = 67.64 ± 1.60 kcal/mol | Ruscic CBS-n |
| 0.013 | 3643.6 | CF2 (g) → [CF2]+ (g) | ΔrH°(0 K) = 11.413 ± 0.073 eV | Ruscic G4 |
| 1 |
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Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.0005 kJ/mol.
The find function is based on the complete Species Dictionary entries for the appropriate version of the ATcT TN.
The molecule images are rendered by Indigo-depict.
The XYZ renderings are based on Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.