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	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
Methyl fluoride cation	[CH3F]+ (g)		981.49	973.98	± 0.62	kJ/mol	34.03237 ± 0.00083	59122-96-2*0

Representative Geometry of [CH3F]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [CH3F]+ (g)

The 11 contributors listed below account for 90.0% of the provenance of Δ_fH° of [CH3F]+ (g).

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
83.9	3373.1	CH3F (g) → [CH3F]+ (g)	Δ_rH°(0 K) = 12.533 ± 0.006 eV	Karlsson 1977
1.2	3373.3	CH3F (g) → [CH3F]+ (g)	Δ_rH°(0 K) = 12.54 ± 0.05 eV	Bieri 1981, est unc
1.2	3373.4	CH3F (g) → [CH3F]+ (g)	Δ_rH°(0 K) = 12.54 ± 0.05 eV	Brundle 1970a, est unc
1.0	3380.7	4 CH3F (g) → CF4 (g) + 3 CH4 (g)	Δ_rH°(0 K) = -218.8 ± 2.0 (×1.414) kJ/mol	Klopper 2010a, est unc
0.4	3380.5	4 CH3F (g) → CF4 (g) + 3 CH4 (g)	Δ_rH°(0 K) = -50.55 ± 1.1 kcal/mol	Ruscic unpub
0.4	3577.7	CH2F2 (g) + CH4 (g) → 2 CH3F (g)	Δ_rH°(0 K) = 55.5 ± 2.0 kJ/mol	Klopper 2010a, est unc
0.3	3372.5	CH3F (g) → C (g) + 3 H (g) + F (g)	Δ_rH°(0 K) = 397.68 ± 0.30 kcal/mol	Karton 2011
0.3	1642.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
0.3	3708.11	CH3CH2F (g) + CH4 (g) → CH3F (g) + C2H6 (g)	Δ_rH°(0 K) = 6.78 ± 0.20 kcal/mol	Karton 2011
0.3	3380.6	4 CH3F (g) → CF4 (g) + 3 CH4 (g)	Δ_rH°(0 K) = -50.48 ± 1.2 kcal/mol	Ruscic unpub
0.3	3373.2	CH3F (g) → [CH3F]+ (g)	Δ_rH°(0 K) = 12.50 ± 0.10 eV	Krauss 1968, note unc3

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH3F]+ (g)

Please note: The correlation coefficients are obtained by renormalizing the off-diagonal elements of the covariance matrix by the corresponding variances.
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	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
36.4	Methyl fluoride	CH3F (g)	-227.77	-235.80	± 0.23	kJ/mol	34.03292 ± 0.00083	593-53-3*0
18.3	Methyl fluoride	CH3F (l)		-246.07	± 0.45	kJ/mol	34.03292 ± 0.00083	593-53-3*590
11.7	1,2-Difluoroacetylene	FCCF (g)	2.45	5.27	± 0.65	kJ/mol	62.0182 ± 0.0016	689-99-6*0
9.1	Fluoroacetylene	HCCF (g)	104.73	105.45	± 0.41	kJ/mol	44.0277 ± 0.0016	2713-09-9*0
9.0	Vinyl fluoride	CH2CHF (g)	-134.71	-142.51	± 0.47	kJ/mol	46.0436 ± 0.0016	75-02-5*0
8.8	Methylene fluoride	CH2F2 (g)	-443.16	-450.73	± 0.36	kJ/mol	52.02339 ± 0.00081	75-10-5*0
8.2	Methylene fluoride	CH2F2 (l)		-467.00	± 0.38	kJ/mol	52.02339 ± 0.00081	75-10-5*590
7.9	Ethyl fluoride	CH3CH2F (g)	-257.30	-272.16	± 0.37	kJ/mol	48.0595 ± 0.0016	353-36-6*0
7.8	Tetrafluoromethane	CF4 (g)	-927.41	-933.39	± 0.25	kJ/mol	88.00431 ± 0.00080	75-73-0*0
7.4	Methane	CH4 (g)	-66.550	-74.520	± 0.057	kJ/mol	16.04246 ± 0.00085	74-82-8*0

Most Influential reactions involving [CH3F]+ (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
0.968	3373.1	CH3F (g) → [CH3F]+ (g)	Δ_rH°(0 K) = 12.533 ± 0.006 eV	Karlsson 1977
0.013	3373.3	CH3F (g) → [CH3F]+ (g)	Δ_rH°(0 K) = 12.54 ± 0.05 eV	Bieri 1981, est unc
0.013	3373.4	CH3F (g) → [CH3F]+ (g)	Δ_rH°(0 K) = 12.54 ± 0.05 eV	Brundle 1970a, est unc
0.003	3373.2	CH3F (g) → [CH3F]+ (g)	Δ_rH°(0 K) = 12.50 ± 0.10 eV	Krauss 1968, note unc3

References

1		B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, S. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner, Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited. J. Phys. Chem. A 108, 9979-9997 (2004) [DOI: 10.1021/jp047912y]
2		B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner, Active Thermochemical Tables: Thermochemistry for the 21^st Century. J. Phys. Conf. Ser. 16, 561-570 (2005) [DOI: 10.1088/1742-6596/16/1/078]
3		B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.122 of the Thermochemical Network (2016); available at ATcT.anl.gov
4		B. Ruscic, Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry. J. Phys. Chem. A 119, 7810-7837 (2015) [DOI: 10.1021/acs.jpca.5b01346]
5		S. J. Klippenstein, L. B. Harding, and B. Ruscic, Ab initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species. J. Phys. Chem. A 121, 6580-6602 (2017) [DOI: 10.1021/acs.jpca.7b05945]
6		B. Ruscic, Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables. Int. J. Quantum Chem. 114, 1097-1101 (2014) [DOI: 10.1002/qua.24605]

Formula

The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.

Uncertainties

The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [6]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.000₅ kJ/mol.

Website Functionality Credits

The reorganization of the website was developed and implemented by David H. Bross (ANL).
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/.

Acknowledgement

This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract No. DE-AC02-06CH11357.

Selected ATcT [1, 2] enthalpy of formation based on version 1.122 of the Thermochemical Network [3]

Representative Geometry of [CH3F]+ (g)

Top contributors to the provenance of ΔfH° of [CH3F]+ (g)

Top 10 species with enthalpies of formation correlated to the ΔfH° of [CH3F]+ (g)

Most Influential reactions involving [CH3F]+ (g)

Top contributors to the provenance of Δ_fH° of [CH3F]+ (g)

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH3F]+ (g)