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

This version of ATcT results was generated from an expansion of version 1.122b [4][5] to include the enthalpies of formation of methylamine, dimethylamine and trimethylamine that were used as reference values to derive the bond dissociation energies of 20 diatomic molecules containing 3d transition metals.[6].

Species Name	Formula	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
Oxygen difluoride cation	[FOF]+ (g)		1292.10	1289.58	± 0.66	kJ/mol	53.99566 ± 0.00030	39432-25-2*0

Representative Geometry of [FOF]+ (g)

spin ON spin OFF

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

The 14 contributors listed below account for 90.3% of the provenance of Δ_fH° of [FOF]+ (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
35.5	550.1	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.11 ± 0.01 eV	Berkowitz 1973a
35.5	550.4	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.109 ± 0.010 eV	Wang 2001, as quoted by NIST WebBook
8.8	550.3	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.13 ± 0.02 eV	Cornford 1971a, est unc
2.1	550.12	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.154 ± 0.040 (×1.022) eV	Ruscic W1RO
1.4	550.2	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.11 ± 0.05 eV	Brundle 1972
1.1	549.9	FOF (g) → 2 F (g) + O (g)	Δ_rH°(0 K) = 89.67 ± 0.15 (×1.022) kcal/mol	Karton 2009c
0.9	552.4	[FOF]+ (g) → 2 F (g) + O (g)	Δ_rH°(0 K) = -213.31 ± 1.60 kcal/mol	Ruscic G4
0.9	556.7	FOF (g) → FO (g) + F (g)	Δ_rH°(0 K) = 38.50 ± 0.15 kcal/mol	Karton 2009c
0.6	557.6	FOF (g) + 2 H (g) → H2O (g) + 2 F (g)	Δ_rH°(0 K) = -129.69 ± 0.20 kcal/mol	Karton 2009c
0.6	552.8	[FOF]+ (g) → 2 F (g) + O (g)	Δ_rH°(0 K) = -214.73 ± 1.50 (×1.242) kcal/mol	Ruscic W1RO
0.6	550.8	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.107 ± 0.073 eV	Ruscic G4
0.6	557.7	FOF (g) + 2 H (g) → H2O (g) + 2 F (g)	Δ_rH°(0 K) = -129.65 ± 0.10 (×2.044) kcal/mol	Karton 2009c
0.6	552.3	[FOF]+ (g) → 2 F (g) + O (g)	Δ_rH°(0 K) = -214.82 ± 1.72 (×1.139) kcal/mol	Ruscic G3X
0.5	559.1	F2 (g) + H2O (cr,l) → FOF (g) + H2 (g)	Δ_rH°(303.4 K) = 74.14 ± 0.26 kcal/mol	King 1968

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [FOF]+ (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
35.2	Oxygen difluoride	FOF (g)	26.80	24.55	± 0.24	kJ/mol	53.99621 ± 0.00030	7783-41-7*0
14.0	Fluorine atom	F (g)	77.253	79.359	± 0.048	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*0
14.0	Fluorine atom	F (g, 2P3/2)	77.253	79.038	± 0.048	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*1
14.0	Fluorine atom	F (g, 2P1/2)	82.088	83.872	± 0.048	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*2
14.0	Fluoride	F- (g)	-250.912	-249.127	± 0.048	kJ/mol	18.99895178 ± 0.00000050	16984-48-8*0
13.9	Fluorine atom cation	F+ (g)	1758.301	1760.599	± 0.048	kJ/mol	18.99785462 ± 0.00000050	14701-13-4*0
13.8	Hydrogen fluoride	HF (g)	-272.679	-272.726	± 0.049	kJ/mol	20.006343 ± 0.000070	7664-39-3*0
13.4	Fluoroniumyl ion	[HF]+ (g)	1275.556	1275.788	± 0.050	kJ/mol	20.005795 ± 0.000070	12381-92-9*0
13.3	Hypoflorous acid	HOF (g)	-84.40	-87.30	± 0.19	kJ/mol	36.00574 ± 0.00031	14034-79-8*0
12.3	Chlorine fluoride	ClF (g)	-55.622	-55.717	± 0.055	kJ/mol	54.45110 ± 0.00090	7790-89-8*0

Most Influential reactions involving [FOF]+ (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
0.407	550.4	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.109 ± 0.010 eV	Wang 2001, as quoted by NIST WebBook
0.407	550.1	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.11 ± 0.01 eV	Berkowitz 1973a
0.101	550.3	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.13 ± 0.02 eV	Cornford 1971a, est unc
0.024	550.12	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.154 ± 0.040 (×1.022) eV	Ruscic W1RO
0.016	550.2	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.11 ± 0.05 eV	Brundle 1972
0.009	552.4	[FOF]+ (g) → 2 F (g) + O (g)	Δ_rH°(0 K) = -213.31 ± 1.60 kcal/mol	Ruscic G4
0.007	550.8	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.107 ± 0.073 eV	Ruscic G4
0.007	552.8	[FOF]+ (g) → 2 F (g) + O (g)	Δ_rH°(0 K) = -214.73 ± 1.50 (×1.242) kcal/mol	Ruscic W1RO
0.006	552.3	[FOF]+ (g) → 2 F (g) + O (g)	Δ_rH°(0 K) = -214.82 ± 1.72 (×1.139) kcal/mol	Ruscic G3X
0.005	550.11	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.025 ± 0.075 (×1.189) eV	Ruscic CBS-n
0.004	550.7	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.152 ± 0.093 eV	Ruscic G3X
0.004	550.10	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.173 ± 0.099 eV	Ruscic CBS-n

References (for your convenience, also available in RIS and BibTex format)

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. 1.122d of the Thermochemical Network, Argonne National Laboratory (2018); 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		T. L. Nguyen, J. H. Baraban, B. Ruscic, and J. F. Stanton, On the HCN – HNC Energy Difference. J. Phys. Chem. A 119, 10929-10934 (2015) [DOI: 10.1021/acs.jpca.5b08406]
6		L. Cheng, J. Gauss, B. Ruscic, P. Armentrout, and J. Stanton, Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for Twenty Molecules. J. Chem. Theory Comput. 13, 1044-1056 (2017) [DOI: 10.1021/acs.jctc.6b00970]
7		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 [7]).
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 1.122d of the Thermochemical Network [3]

Representative Geometry of [FOF]+ (g)

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

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

Most Influential reactions involving [FOF]+ (g)

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

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