Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

Difluorine cation

Formula: [F2]+ (g)

CAS RN: 12184-86-0

ATcT ID: 12184-86-0*0

SMILES: F[F+]

InChI: InChI=1S/F2/c1-2/q+1

InChIKey: PCZTVBPMAMPCIP-UHFFFAOYSA-N

Hills Formula: F2+

2D Image:

Aliases: [F2]+; Difluorine cation; Difluorine ion (1+); Diatomic fluorine cation; Diatomic fluorine ion (1+); Molecular fluorine cation; Molecular fluorine ion (1+); Fluorine molecule cation; Fluorine molecule ion (1+); Fluorine cation; Fluorine ion (1+)

Relative Molecular Mass: 37.9962578 ± 0.0000010

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1514.301	1514.475	± 0.013	kJ/mol

3D Image of [F2]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [F2]+ (g)

The 1 contributors listed below account for 99.1% of the provenance of Δ_fH° of [F2]+ (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
99.1	436.1	F2 (g) → [F2]+ (g)	Δ_rH°(0 K) = 126585.7 ± 1.0 cm-1	Yang 2005, note unc

Most Influential reactions involving [F2]+ (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
0.991	436.1	F2 (g) → [F2]+ (g)	Δ_rH°(0 K) = 126585.7 ± 1.0 cm-1	Yang 2005, note unc
0.134	467.2	[F3]+ (g) → [F2]+ (g) + F (g)	Δ_rH°(0 K) = 15.68 ± 1.50 kcal/mol	Ruscic W1RO
0.117	467.1	[F3]+ (g) → [F2]+ (g) + F (g)	Δ_rH°(0 K) = 15.63 ± 1.60 kcal/mol	Ruscic G4
0.075	467.3	[F3]+ (g) → [F2]+ (g) + F (g)	Δ_rH°(0 K) = 16.4 ± 2 kcal/mol	Valeev 1998, est unc
0.003	436.4	F2 (g) → [F2]+ (g)	Δ_rH°(0 K) = 15.693 ± 0.002 eV	Cormack 1996
0.001	436.5	F2 (g) → [F2]+ (g)	Δ_rH°(0 K) = 15.697 ± 0.003 eV	Van Lonkhuyzen 1984
0.001	436.8	F2 (g) → [F2]+ (g)	Δ_rH°(0 K) = 15.694 ± 0.004 eV	Guyon 1976a, est unc
0.001	436.13	F2 (g) → [F2]+ (g)	Δ_rH°(0 K) = 15.692 ± 0.004 eV	Berkowitz 1971
0.000	436.12	F2 (g) → [F2]+ (g)	Δ_rH°(0 K) = 15.69 ± 0.01 eV	Dibeler 1969
0.000	436.10	F2 (g) → [F2]+ (g)	Δ_rH°(0 K) = 15.70 ± 0.01 eV	Cornford 1971, Frost 1967, Dyke 1984c, est unc
0.000	436.6	F2 (g) → [F2]+ (g)	Δ_rH°(0 K) = 15.70 ± 0.01 eV	Bieri 1980
0.000	436.11	F2 (g) → [F2]+ (g)	Δ_rH°(0 K) = 15.70 ± 0.01 eV	Anderson 1971, est unc
0.000	436.9	F2 (g) → [F2]+ (g)	Δ_rH°(0 K) = 15.70 ± 0.01 eV	Potts 1971
0.000	436.7	F2 (g) → [F2]+ (g)	Δ_rH°(0 K) = 15.70 ± 0.01 eV	Dyke 1984c, est unc
0.000	436.3	F2 (g) → [F2]+ (g)	Δ_rH°(0 K) = 126652 ± 150 cm-1	Gole 1972
0.000	436.2	F2 (g) → [F2]+ (g)	Δ_rH°(0 K) = 126720 ± 150 cm-1	Iczkowski 1959, est unc
0.000	439.4	[F2]+ (g) → 2 F (g)	Δ_rH°(0 K) = -325.53 ± 1.60 kcal/mol	Ruscic G4
0.000	439.8	[F2]+ (g) → 2 F (g)	Δ_rH°(0 K) = -326.66 ± 1.50 (×1.114) kcal/mol	Ruscic W1RO
0.000	439.3	[F2]+ (g) → 2 F (g)	Δ_rH°(0 K) = -327.53 ± 1.72 (×1.477) kcal/mol	Ruscic G3X
0.000	437.8	F2 (g) → [F2]+ (g)	Δ_rH°(0 K) = 15.734 ± 0.040 eV	Ruscic W1RO

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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov
[DOI: 10.17038/CSE/1997229]

4 N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban
Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation
J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]

5 B. Ruscic and D. H. Bross
Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects.
Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]

6 J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton,
Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions
J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]

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]

8 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 [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.