Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Dioxygen cation

Formula: [O2]+ (g)

CAS RN: 12185-07-8

ATcT ID: 12185-07-8*0

SMILES: O=[O+]

InChI: InChI=1S/O2/c1-2/q+1

InChIKey: KMHJKRGRIJONSV-UHFFFAOYSA-N

Hills Formula: O2+

2D Image:

Aliases: [O2]+; Dioxygen cation; Dioxygen ion (1+); Dioxygenyl; Dioxygenyl ion; Dioxygenyl cation; Dioxygenyl ion (1+); Oxygen molecule cation; Oxygen molecule ion (1+); Molecular oxygen cation; Molecular oxygen ion (1+); Diatomic oxygen cation; Diatomic oxygen ion (1+); Oxygen cation; Oxygen ion (1+)

Relative Molecular Mass: 31.99825 ± 0.00060

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1164.585	1165.221	± 0.0092	kJ/mol

3D Image of [O2]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [O2]+ (g)

The 3 contributors listed below account for 97.7% of the provenance of Δ_fH° of [O2]+ (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
44.2	5.1	O2 (g) → [O2]+ (g)	Δ_rH°(0 K) = 97352.2 ± 1.2 cm-1	Merkt 1998
37.6	5.2	O2 (g) → [O2]+ (g)	Δ_rH°(0 K) = 97351.0 ± 1.3 cm-1	Kong 1994, note O2+
15.9	5.3	O2 (g) → [O2]+ (g)	Δ_rH°(0 K) = 97352 ± 2 cm-1	Tonkyn 1989, note O2+

Most Influential reactions involving [O2]+ (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
0.442	5.1	O2 (g) → [O2]+ (g)	Δ_rH°(0 K) = 97352.2 ± 1.2 cm-1	Merkt 1998
0.376	5.2	O2 (g) → [O2]+ (g)	Δ_rH°(0 K) = 97351.0 ± 1.3 cm-1	Kong 1994, note O2+
0.159	5.3	O2 (g) → [O2]+ (g)	Δ_rH°(0 K) = 97352 ± 2 cm-1	Tonkyn 1989, note O2+
0.097	332.8	[(H2O)(O2)]+ (g) → H2O (g) + [O2]+ (g)	Δ_rH°(0 K) = 23.65 ± 1.50 kcal/mol	Ruscic W1RO
0.085	332.7	[(H2O)(O2)]+ (g) → H2O (g) + [O2]+ (g)	Δ_rH°(0 K) = 24.53 ± 1.60 kcal/mol	Ruscic CBS-n
0.047	332.6	[(H2O)(O2)]+ (g) → H2O (g) + [O2]+ (g)	Δ_rH°(0 K) = 22.58 ± 2.16 kcal/mol	Ruscic CBS-n
0.019	1448.4	[NNN]+ (g) + [CO]+ (g) + [O2]+ (g) → [CO2]+ (g) + [N2]+ (g) + [NO]+ (g)	Δ_rH°(0 K) = -118.56 ± 1.50 kcal/mol	Ruscic W1RO
0.017	1448.2	[NNN]+ (g) + [CO]+ (g) + [O2]+ (g) → [CO2]+ (g) + [N2]+ (g) + [NO]+ (g)	Δ_rH°(0 K) = -119.93 ± 1.60 kcal/mol	Ruscic G4
0.015	1448.3	[NNN]+ (g) + [CO]+ (g) + [O2]+ (g) → [CO2]+ (g) + [N2]+ (g) + [NO]+ (g)	Δ_rH°(0 K) = -120.84 ± 1.60 (×1.067) kcal/mol	Ruscic CBS-n
0.015	1448.1	[NNN]+ (g) + [CO]+ (g) + [O2]+ (g) → [CO2]+ (g) + [N2]+ (g) + [NO]+ (g)	Δ_rH°(0 K) = -120.17 ± 1.72 kcal/mol	Ruscic G3X
0.013	5.4	O2 (g) → [O2]+ (g)	Δ_rH°(0 K) = 97345 ± 5 (×1.354) cm-1	Song 1999
0.013	1446.4	NNN (g) + CO (g) + [O2]+ (g) → [CO2]+ (g) + N2 (g) + NO (g)	Δ_rH°(0 K) = -114.03 ± 1.2 kcal/mol	Ruscic W1RO
0.011	1446.3	NNN (g) + CO (g) + [O2]+ (g) → [CO2]+ (g) + N2 (g) + NO (g)	Δ_rH°(0 K) = -114.31 ± 1.3 kcal/mol	Ruscic CBS-n
0.011	1446.2	NNN (g) + CO (g) + [O2]+ (g) → [CO2]+ (g) + N2 (g) + NO (g)	Δ_rH°(0 K) = -112.87 ± 1.3 kcal/mol	Ruscic G4
0.010	1446.1	NNN (g) + CO (g) + [O2]+ (g) → [CO2]+ (g) + N2 (g) + NO (g)	Δ_rH°(0 K) = -115.04 ± 1.4 kcal/mol	Ruscic G3X
0.006	5.5	O2 (g) → [O2]+ (g)	Δ_rH°(0 K) = 97361.5 ± 9.5 (×1.044) cm-1	Samson 1975
0.006	332.4	[(H2O)(O2)]+ (g) → H2O (g) + [O2]+ (g)	Δ_rH°(0 K) = 17.16 ± 1.60 (×3.748) kcal/mol	Ruscic G4
0.003	47.1	OOO (g) → [O2]+ (g) + O (g)	Δ_rH°(0 K) = 13.125 ± 0.004 (×1.719) eV	Weiss 1977
0.001	332.3	[(H2O)(O2)]+ (g) → H2O (g) + [O2]+ (g)	Δ_rH°(0 K) = 11.46 ± 1.72 (×6.874) kcal/mol	Ruscic G3X
0.000	304.1	[O2]+ (g) + CH4 (g) → [CH3]+ (g) + HOO (g)	Δ_rH°(298.15 K) = 4.6 ± 1.2 kcal/mol	Fisher 1990

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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov

4 T. L. Nguyen et al, ongoing studies (2024)

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.