Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Oxygen difluoride cation

Formula: [FOF]+ (g)

CAS RN: 39432-25-2

ATcT ID: 39432-25-2*0

SMILES: FO[F+]

InChI: InChI=1S/F2O/c1-3-2/q+1

InChIKey: JQQDDRITDBBNPY-UHFFFAOYSA-N

Hills Formula: F2O1+

2D Image:

Aliases: Oxygen difluoride cation; Oxygen difluoride ion (1+); [FOF]+; FOF+

Relative Molecular Mass: 53.99566 ± 0.00030

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1292.10	1289.58	± 0.66	kJ/mol

3D Image of [FOF]+ (g)

spin ON spin OFF

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

The 11 contributors listed below account for 90.2% 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
36.1	650.1	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.11 ± 0.01 eV	Berkowitz 1973a
36.1	650.4	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.109 ± 0.010 eV	Wang 2001, as quoted by NIST WebBook
9.0	650.3	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.13 ± 0.02 eV	Cornford 1971a, est unc
2.1	650.12	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.154 ± 0.040 (×1.022) eV	Ruscic W1RO
1.4	650.2	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.11 ± 0.05 eV	Brundle 1972
1.2	649.9	FOF (g) → 2 F (g) + O (g)	Δ_rH°(0 K) = 89.67 ± 0.15 (×1.022) kcal/mol	Karton 2009c
0.9	652.4	[FOF]+ (g) → 2 F (g) + O (g)	Δ_rH°(0 K) = -213.31 ± 1.60 kcal/mol	Ruscic G4
0.9	656.7	FOF (g) → FO (g) + F (g)	Δ_rH°(0 K) = 38.50 ± 0.15 kcal/mol	Karton 2009c
0.7	657.7	FOF (g) + 2 H (g) → H2O (g) + 2 F (g)	Δ_rH°(0 K) = -129.65 ± 0.10 (×1.957) kcal/mol	Karton 2009c
0.7	657.6	FOF (g) + 2 H (g) → H2O (g) + 2 F (g)	Δ_rH°(0 K) = -129.69 ± 0.20 kcal/mol	Karton 2009c
0.6	652.8	[FOF]+ (g) → 2 F (g) + O (g)	Δ_rH°(0 K) = -214.73 ± 1.50 (×1.242) kcal/mol	Ruscic W1RO

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
32.8	Oxygen difluoride	FOF (g)	26.80	24.55	± 0.22	kJ/mol	53.99621 ± 0.00030	7783-41-7*0
10.4	Hypofluorous acid	HOF (g)	-84.38	-87.28	± 0.19	kJ/mol	36.00574 ± 0.00031	14034-79-8*0
7.9	Fluorooxidanyl	FO (g)	110.28	110.90	± 0.14	kJ/mol	34.99780 ± 0.00030	12061-70-0*0
7.8	Difluorodioxidane	FOOF (g)	35.38	31.65	± 0.40	kJ/mol	69.99561 ± 0.00060	7783-44-0*0
4.7	Fluoride	F- (g)	-250.911	-249.126	± 0.017	kJ/mol	18.99895178 ± 0.00000050	16984-48-8*0
4.7	Fluorine atom	F (g, 2P1/2)	82.088	83.873	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*2
4.7	Fluorine atom	F (g, 2P3/2)	77.254	79.039	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*1
4.7	Fluorine atom	F (g)	77.254	79.360	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*0
4.5	Fluorine atom cation	F+ (g)	1758.301	1760.600	± 0.017	kJ/mol	18.99785462 ± 0.00000050	14701-13-4*0
4.2	Hydrogen fluoride	HF (g)	-272.679	-272.726	± 0.018	kJ/mol	20.006343 ± 0.000070	7664-39-3*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	650.4	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.109 ± 0.010 eV	Wang 2001, as quoted by NIST WebBook
0.407	650.1	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.11 ± 0.01 eV	Berkowitz 1973a
0.101	650.3	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.13 ± 0.02 eV	Cornford 1971a, est unc
0.024	650.12	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.154 ± 0.040 (×1.022) eV	Ruscic W1RO
0.016	650.2	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.11 ± 0.05 eV	Brundle 1972
0.009	652.4	[FOF]+ (g) → 2 F (g) + O (g)	Δ_rH°(0 K) = -213.31 ± 1.60 kcal/mol	Ruscic G4
0.007	650.8	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.107 ± 0.073 eV	Ruscic G4
0.007	652.8	[FOF]+ (g) → 2 F (g) + O (g)	Δ_rH°(0 K) = -214.73 ± 1.50 (×1.242) kcal/mol	Ruscic W1RO
0.006	652.3	[FOF]+ (g) → 2 F (g) + O (g)	Δ_rH°(0 K) = -214.82 ± 1.72 (×1.139) kcal/mol	Ruscic G3X
0.005	650.11	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.025 ± 0.075 (×1.189) eV	Ruscic CBS-n
0.004	650.7	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.152 ± 0.093 eV	Ruscic G3X
0.004	650.10	FOF (g) → [FOF]+ (g)	Δ_rH°(0 K) = 13.173 ± 0.099 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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
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.