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].

Oxofluoronium

Formula: [FO]+ (g)

CAS RN: 12763-67-6

ATcT ID: 12763-67-6*0

SMILES: O=[F+]

SMILES: [O+]F

InChI: InChI=InChI=1S/FO/c1-2/q+1

InChIKey: AYDJPXZJMHGWTB-UHFFFAOYSA-N

Hills Formula: F1O1+

2D Image:

Aliases: Oxofluoronium; Fluorooxidanylium; Fluorosyl ion; Fluorosyl cation; Fluorosyl ion (1+); Oxygen fluoride cation; Oxygen fluoride ion (1+); Oxygen monofluoride cation; Oxygen monofluoride ion (1+); [FO]+; FO+; [OF]+; OF+

Relative Molecular Mass: 34.99725 ± 0.00030

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1342.66	1342.61	± 0.80	kJ/mol

3D Image of [FO]+ (g)

spin ON spin OFF

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

The 10 contributors listed below account for 90.5% of the provenance of Δ_fH° of [FO]+ (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
65.4	638.1	FO (g) → [FO]+ (g)	Δ_rH°(0 K) = 12.77 ± 0.01 eV	Dyke 1980
7.2	638.2	FO (g) → [FO]+ (g)	Δ_rH°(0 K) = 12.78 ± 0.03 eV	Zhang 1994
4.0	638.10	FO (g) → [FO]+ (g)	Δ_rH°(0 K) = 12.766 ± 0.040 eV	Ruscic W1RO
2.6	654.1	FOF (g) → [FO]+ (g) + F (g)	Δ_rH°(0 K) = 14.438 ± 0.05 eV	Berkowitz 1973a, est unc
2.5	646.8	[FO]+ (g) + H (g) → [OH]+ (g) + F (g)	Δ_rH°(0 K) = -45.98 ± 1.2 kcal/mol	Ruscic W1RO
2.1	646.4	[FO]+ (g) + H (g) → [OH]+ (g) + F (g)	Δ_rH°(0 K) = -46.11 ± 1.3 kcal/mol	Ruscic G4
1.6	646.3	[FO]+ (g) + H (g) → [OH]+ (g) + F (g)	Δ_rH°(0 K) = -46.44 ± 1.4 (×1.067) kcal/mol	Ruscic G3X
1.6	640.9	[FO]+ (g) → F (g) + O (g)	Δ_rH°(0 K) = -244.12 ± 1.50 kcal/mol	Grant 2011
1.6	640.8	[FO]+ (g) → F (g) + O (g)	Δ_rH°(0 K) = -244.08 ± 1.50 kcal/mol	Ruscic W1RO
1.4	640.4	[FO]+ (g) → F (g) + O (g)	Δ_rH°(0 K) = -242.92 ± 1.60 kcal/mol	Ruscic G4

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [FO]+ (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
14.0	Fluorooxidanyl	FO (g)	110.28	110.90	± 0.14	kJ/mol	34.99780 ± 0.00030	12061-70-0*0
4.1	Oxygen difluoride	FOF (g)	26.80	24.55	± 0.22	kJ/mol	53.99621 ± 0.00030	7783-41-7*0
4.1	Difluorodioxidane	FOOF (g)	35.38	31.65	± 0.40	kJ/mol	69.99561 ± 0.00060	7783-44-0*0
3.1	Hypofluorite	[FO]- (g)	-108.84	-108.67	± 0.48	kJ/mol	34.99835 ± 0.00030	12763-66-5*0
2.5	Fluorodioxidanyl	FOO (g)	26.87	25.16	± 0.26	kJ/mol	50.99720 ± 0.00060	15499-23-7*0
2.3	Hypofluorous acid	HOF (g)	-84.38	-87.28	± 0.19	kJ/mol	36.00574 ± 0.00031	14034-79-8*0
1.9	Fluorine atom	F (g)	77.254	79.360	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*0
1.9	Fluorine atom	F (g, 2P3/2)	77.254	79.039	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*1
1.9	Fluorine atom	F (g, 2P1/2)	82.088	83.873	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*2
1.9	Fluoride	F- (g)	-250.911	-249.126	± 0.017	kJ/mol	18.99895178 ± 0.00000050	16984-48-8*0

Most Influential reactions involving [FO]+ (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
0.673	638.1	FO (g) → [FO]+ (g)	Δ_rH°(0 K) = 12.77 ± 0.01 eV	Dyke 1980
0.074	638.2	FO (g) → [FO]+ (g)	Δ_rH°(0 K) = 12.78 ± 0.03 eV	Zhang 1994
0.042	638.10	FO (g) → [FO]+ (g)	Δ_rH°(0 K) = 12.766 ± 0.040 eV	Ruscic W1RO
0.028	654.1	FOF (g) → [FO]+ (g) + F (g)	Δ_rH°(0 K) = 14.438 ± 0.05 eV	Berkowitz 1973a, est unc
0.025	646.8	[FO]+ (g) + H (g) → [OH]+ (g) + F (g)	Δ_rH°(0 K) = -45.98 ± 1.2 kcal/mol	Ruscic W1RO
0.021	646.4	[FO]+ (g) + H (g) → [OH]+ (g) + F (g)	Δ_rH°(0 K) = -46.11 ± 1.3 kcal/mol	Ruscic G4
0.016	646.3	[FO]+ (g) + H (g) → [OH]+ (g) + F (g)	Δ_rH°(0 K) = -46.44 ± 1.4 (×1.067) kcal/mol	Ruscic G3X
0.016	640.9	[FO]+ (g) → F (g) + O (g)	Δ_rH°(0 K) = -244.12 ± 1.50 kcal/mol	Grant 2011
0.016	640.8	[FO]+ (g) → F (g) + O (g)	Δ_rH°(0 K) = -244.08 ± 1.50 kcal/mol	Ruscic W1RO
0.014	646.6	[FO]+ (g) + H (g) → [OH]+ (g) + F (g)	Δ_rH°(0 K) = -45.16 ± 1.6 kcal/mol	Ruscic CBS-n
0.014	640.4	[FO]+ (g) → F (g) + O (g)	Δ_rH°(0 K) = -242.92 ± 1.60 kcal/mol	Ruscic G4
0.012	638.6	FO (g) → [FO]+ (g)	Δ_rH°(0 K) = 12.750 ± 0.073 eV	Ruscic G4
0.012	640.3	[FO]+ (g) → F (g) + O (g)	Δ_rH°(0 K) = -242.67 ± 1.72 kcal/mol	Ruscic G3X
0.011	646.7	[FO]+ (g) + H (g) → [OH]+ (g) + F (g)	Δ_rH°(0 K) = -43.20 ± 1.3 (×1.354) kcal/mol	Ruscic CBS-n
0.010	638.9	FO (g) → [FO]+ (g)	Δ_rH°(0 K) = 12.692 ± 0.075 (×1.091) eV	Ruscic CBS-n
0.007	638.5	FO (g) → [FO]+ (g)	Δ_rH°(0 K) = 12.738 ± 0.093 eV	Ruscic G3X
0.006	638.8	FO (g) → [FO]+ (g)	Δ_rH°(0 K) = 12.803 ± 0.099 eV	Ruscic CBS-n
0.000	642.1	[FO]+ (g) → F (g) + O+ (g)	Δ_rH°(0 K) = 18532 ± 452 (×13.75) cm-1	Johnson 1995, note unc

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.