Selected ATcT [1, 2] enthalpy of formation based on version 1.172 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.156 to include species relevant to a study of photodissociation of formamide[4].

Difluoromethyliumyl

Formula: [CF2]+ (g)

CAS RN: 54250-40-7

ATcT ID: 54250-40-7*0

SMILES: F[C+]F

SMILES: [C+](F)F

InChI: InChI=1S/CF2/c2-1-3/q+1

InChIKey: GABNKAYPQUNMGY-UHFFFAOYSA-N

Hills Formula: C1F2+

2D Image:

Aliases: [CF2]+; Difluoromethyliumyl; Fluoraniumylidene(fluoro)methyl; Difluoromethylene cation; Difluoromethylene ion (1+); Carbon difluoride cation; Carbon difluoride ion (1+); Monocarbon difluoride cation; Monocarbon difluoride ion (1+); Perfluoromethylene cation; Perfluoromethylene ion (1+); Difluorocarbene cation; Difluorocarbene ion (1+); CF2+; [F2C]+; F2C+; [FCF]+; FCF+

Relative Molecular Mass: 50.00696 ± 0.00080

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
908.34	908.77	± 0.77	kJ/mol

3D Image of [CF2]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [CF2]+ (g)

The 20 contributors listed below account only for 82.9% of the provenance of Δ_fH° of [CF2]+ (g).
A total of 29 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
39.5	6491.2	CF2 (g) → [CF2]+ (g)	Δ_rH°(0 K) = 11.42 ± 0.01 eV	Dyke 1974
6.3	6491.3	CF2 (g) → [CF2]+ (g)	Δ_rH°(0 K) = 11.445 ± 0.025 eV	Buckley 1995
5.5	6500.5	[CF2]+ (g) + CF3 (g) → [CF3]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.353 ± 0.025 eV	Ruscic W1RO
5.4	6501.5	[CF2]+ (g) + CF (g) → [CF]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.312 ± 0.025 eV	Ruscic W1RO
3.3	6511.14	CF2 (g) → CF (g) + F (g)	Δ_rH°(0 K) = 514.41 ± 0.8 kJ/mol	Csontos 2010
2.4	6491.11	CF2 (g) → [CF2]+ (g)	Δ_rH°(0 K) = 11.430 ± 0.040 eV	Ruscic W1RO
2.4	6491.12	CF2 (g) → [CF2]+ (g)	Δ_rH°(0 K) = 11.458 ± 0.040 eV	Innocenti 2008, note unc2
1.7	6500.4	[CF2]+ (g) + CF3 (g) → [CF3]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.329 ± 0.045 eV	Ruscic CBS-n
1.6	6501.4	[CF2]+ (g) + CF (g) → [CF]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.280 ± 0.045 eV	Ruscic CBS-n
1.6	6501.2	[CF2]+ (g) + CF (g) → [CF]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.288 ± 0.045 eV	Ruscic G4
1.6	6495.1	CF2 (g) → C (g) + F2 (g)	Δ_rH°(0 K) = 905.29 ± 1.2 kJ/mol	Csontos 2010
1.4	6493.8	[CF2]+ (g) → C (g) + 2 F (g)	Δ_rH°(0 K) = -9.92 ± 1.50 kcal/mol	Ruscic W1RO
1.4	6489.6	CF2 (g) → C (g) + 2 F (g)	Δ_rH°(0 K) = 253.26 ± 0.30 kcal/mol	Karton 2008, Karton 2011
1.4	6489.12	CF2 (g) → C (g) + 2 F (g)	Δ_rH°(0 K) = 253.38 ± 0.3 kcal/mol	Feller 2008
1.3	6550.1	CF2CF2 (g) → 2 CF2 (g)	Δ_rG°(1350 K) = 49.48 ± 2.13 kJ/mol	Cobos 2013, 3rd Law
1.2	6493.4	[CF2]+ (g) → C (g) + 2 F (g)	Δ_rH°(0 K) = -9.71 ± 1.60 kcal/mol	Ruscic G4
1.1	6493.3	[CF2]+ (g) → C (g) + 2 F (g)	Δ_rH°(0 K) = -10.72 ± 1.72 kcal/mol	Ruscic G3X
0.9	6491.1	CF2 (g) → [CF2]+ (g)	Δ_rH°(0 K) = 11.362 ± 0.010 (×6.304) eV	Innocenti 2008, note unc2
0.9	6500.1	[CF2]+ (g) + CF3 (g) → [CF3]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.364 ± 0.060 eV	Ruscic G3X
0.9	6511.15	CF2 (g) → CF (g) + F (g)	Δ_rH°(0 K) = 514.2 ± 1.5 kJ/mol	Ganyecz 2018, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CF2]+ (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
44.1	Difluoromethylene	CF2 (g)	-193.90	-193.42	± 0.35	kJ/mol	50.00751 ± 0.00080	2154-59-8*0
44.1	Difluoromethylene	CF2 (g, singlet)	-193.90	-193.42	± 0.35	kJ/mol	50.00751 ± 0.00080	2154-59-8*2
44.0	Difluoromethylene	CF2 (g, triplet)	43.29	44.01	± 0.35	kJ/mol	50.00751 ± 0.00080	2154-59-8*1
26.5	Difluoromethylene anion	[CF2]- (g)	-211.17	-209.99	± 0.58	kJ/mol	50.00805 ± 0.00080	66212-40-6*0
14.2	Fluoromethylene	CHF (g)	148.39	148.68	± 0.43	kJ/mol	32.01704 ± 0.00080	13453-52-6*0
14.2	Fluoromethylene	CHF (g, singlet)	148.39	148.68	± 0.43	kJ/mol	32.01704 ± 0.00080	13453-52-6*2
13.1	Fluoromethyliumylidene	[CF]+ (g)	1123.47	1126.69	± 0.37	kJ/mol	31.00855 ± 0.00080	33412-11-2*0
12.8	Tetrafluoroethylene	CF2CF2 (g)	-670.68	-674.08	± 0.47	kJ/mol	100.0150 ± 0.0016	116-14-3*0
12.2	Trifluoromethylium	[CF3]+ (g)	409.80	406.59	± 0.40	kJ/mol	69.00536 ± 0.00080	18851-76-8*0
10.1	Fluoromethylene	CHF (g, triplet)	210.36	210.70	± 0.65	kJ/mol	32.01704 ± 0.00080	13453-52-6*1

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
0.501	6491.2	CF2 (g) → [CF2]+ (g)	Δ_rH°(0 K) = 11.42 ± 0.01 eV	Dyke 1974
0.091	6500.5	[CF2]+ (g) + CF3 (g) → [CF3]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.353 ± 0.025 eV	Ruscic W1RO
0.090	6501.5	[CF2]+ (g) + CF (g) → [CF]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.312 ± 0.025 eV	Ruscic W1RO
0.080	6491.3	CF2 (g) → [CF2]+ (g)	Δ_rH°(0 K) = 11.445 ± 0.025 eV	Buckley 1995
0.031	6491.11	CF2 (g) → [CF2]+ (g)	Δ_rH°(0 K) = 11.430 ± 0.040 eV	Ruscic W1RO
0.031	6491.12	CF2 (g) → [CF2]+ (g)	Δ_rH°(0 K) = 11.458 ± 0.040 eV	Innocenti 2008, note unc2
0.028	6500.4	[CF2]+ (g) + CF3 (g) → [CF3]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.329 ± 0.045 eV	Ruscic CBS-n
0.027	6501.4	[CF2]+ (g) + CF (g) → [CF]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.280 ± 0.045 eV	Ruscic CBS-n
0.027	6501.2	[CF2]+ (g) + CF (g) → [CF]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.288 ± 0.045 eV	Ruscic G4
0.015	6500.1	[CF2]+ (g) + CF3 (g) → [CF3]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.364 ± 0.060 eV	Ruscic G3X
0.015	6501.1	[CF2]+ (g) + CF (g) → [CF]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.306 ± 0.060 eV	Ruscic G3X
0.014	6493.8	[CF2]+ (g) → C (g) + 2 F (g)	Δ_rH°(0 K) = -9.92 ± 1.50 kcal/mol	Ruscic W1RO
0.013	6500.3	[CF2]+ (g) + CF3 (g) → [CF3]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.356 ± 0.065 eV	Ruscic CBS-n
0.013	6500.2	[CF2]+ (g) + CF3 (g) → [CF3]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.291 ± 0.045 (×1.445) eV	Ruscic G4
0.013	6501.3	[CF2]+ (g) + CF (g) → [CF]+ (g) + CF2 (g, singlet)	Δ_rH°(0 K) = -2.356 ± 0.065 eV	Ruscic CBS-n
0.012	6493.4	[CF2]+ (g) → C (g) + 2 F (g)	Δ_rH°(0 K) = -9.71 ± 1.60 kcal/mol	Ruscic G4
0.012	6491.1	CF2 (g) → [CF2]+ (g)	Δ_rH°(0 K) = 11.362 ± 0.010 (×6.304) eV	Innocenti 2008, note unc2
0.011	6493.3	[CF2]+ (g) → C (g) + 2 F (g)	Δ_rH°(0 K) = -10.72 ± 1.72 kcal/mol	Ruscic G3X
0.009	6491.7	CF2 (g) → [CF2]+ (g)	Δ_rH°(0 K) = 11.413 ± 0.073 eV	Ruscic G4
0.008	6491.10	CF2 (g) → [CF2]+ (g)	Δ_rH°(0 K) = 11.401 ± 0.075 eV	Ruscic CBS-n

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. 1.172 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		K. L. Caster, N. A. Seifert, B. Ruscic, A. W. Jasper, and K. Prozument, Dynamics of HCN, NHC, and HNCO Formation in the 193 nm Photodissociation of Formamide J. Phys. Chem. A (in press) (2024) [DOI: 10.1021/acs.jpca.4c02232]
5		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]
6		B. Ruscic and D. H. Bross, Thermochemistry Computer Aided Chem. Eng. 45, 3-114 (2019) [DOI: 10.1016/B978-0-444-64087-1.00001-2]

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 [5] and Ruscic and Bross[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.