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].

Oxygen atom anion

Formula: O- (g)

CAS RN: 14337-01-0

ATcT ID: 14337-01-0*0

SMILES: [O-]

InChI: InChI=1S/O/q-1

InChIKey: SUNFGZRUFCAYCR-UHFFFAOYSA-N

Hills Formula: O1-

2D Image:

Aliases: O-; Oxygen atom anion; Oxygen atom ion (1-); Atomic oxygen anion; Atomic oxygen ion (1-); Monooxygen anion; Monooxygen ion (1-); Monoxygen anion; Monoxygen ion (1-); Oxygen anion; Oxygen ion (1-)

Relative Molecular Mass: 15.99995 ± 0.00030

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
105.868	108.096	± 0.0021	kJ/mol

3D Image of O- (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of O- (g)

The 4 contributors listed below account for 96.2% of the provenance of Δ_fH° of O- (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
47.6	1.4	O2 (g) → 2 O (g)	Δ_rH°(0 K) = 41269.2 ± 0.5 cm-1	Lewis 1985, note O2b
23.9	24.2	O2 (g) → O+ (g) + O- (g)	Δ_rH°(0 K) = 139321.2 ± 0.7 cm-1	Martin 1997, note O2c
14.7	1.5	O2 (g) → 2 O (g)	Δ_rH°(0 K) = 41269.6 ± 0.9 cm-1	Gibson 1991, note O2b
9.8	1.6	O2 (g) → 2 O (g)	Δ_rH°(0 K) = 41268.6 ± 1.1 cm-1	Cosby 1992, note O2b

Top 10 species with enthalpies of formation correlated to the Δ_fH° of O- (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
99.9	Oxygen atom	O (g)	246.844	249.229	± 0.0021	kJ/mol	15.99940 ± 0.00030	17778-80-2*0
99.9	Oxygen atom	O (g, triplet)	246.844	249.229	± 0.0021	kJ/mol	15.99940 ± 0.00030	17778-80-2*1
99.9	Oxygen atom	O (g, singlet)	436.665	438.523	± 0.0021	kJ/mol	15.99940 ± 0.00030	17778-80-2*2
94.3	Oxygen atom cation	O+ (g)	1560.786	1562.643	± 0.0021	kJ/mol	15.99885 ± 0.00030	14581-93-2*0
16.7	Oxygen atom dication	[O]+2 (g)	4949.458	4953.000	± 0.013	kJ/mol	15.99830 ± 0.00030	14127-63-0*0
11.9	Oxygen atom trication	[O]+3 (g)	10249.928	10252.880	± 0.018	kJ/mol	15.99775 ± 0.00030	14127-64-1*0
8.4	Oxygen atom tetracation	[O]+4 (g)	17719.207	17721.064	± 0.025	kJ/mol	15.99721 ± 0.00030	14127-65-2*0
7.4	Oxidanylium	[OH]+ (g)	1293.362	1293.391	± 0.026	kJ/mol	17.00679 ± 0.00031	12259-29-9*0
6.0	Nitrogen dioxide	ONO (g)	36.866	34.059	± 0.064	kJ/mol	46.00554 ± 0.00060	10102-44-0*0
5.9	Dinitrogen tetraoxide	O2NNO2 (g)	20.17	10.88	± 0.14	kJ/mol	92.0111 ± 0.0012	10544-72-6*0

Most Influential reactions involving O- (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
0.474	17.4	O- (g) → O (g)	Δ_rH°(0 K) = 11784.675 ± 0.006 cm-1	Hotop 1999, Blondel 2005, Neumark 1985, Blondel 1995
0.368	34.4	[O]-2 (g) → O- (g)	Δ_rH°(0 K) = -5.660 ± 0.25 eV	Ruscic G4, est unc
0.348	17.1	O- (g) → O (g)	Δ_rH°(0 K) = 11784.676 ± 0.007 cm-1	Blondel 2005, Chaibi 2010
0.247	24.2	O2 (g) → O+ (g) + O- (g)	Δ_rH°(0 K) = 139321.2 ± 0.7 cm-1	Martin 1997, note O2c
0.177	34.6	[O]-2 (g) → O- (g)	Δ_rH°(0 K) = -5.421 ± 0.36 eV	Ruscic CBS-n, est unc
0.162	1557.1	[O(NN)]- (g) → N2 (g) + O- (g)	Δ_rH°(0 K) = 16 ± 7 kJ/mol	Kryachko 2001, est unc
0.158	9777.4	[OS(O)(O)O]-2 (g) → [OS(O)O]- (g) + O- (g)	Δ_rH°(0 K) = 24.36 ± 1.50 kcal/mol	Ruscic W1RO
0.144	34.7	[O]-2 (g) → O- (g)	Δ_rH°(0 K) = -6.043 ± 0.20 (×2) eV	Ruscic W1RO, est unc
0.139	9777.2	[OS(O)(O)O]-2 (g) → [OS(O)O]- (g) + O- (g)	Δ_rH°(0 K) = 25.29 ± 1.60 kcal/mol	Ruscic G4
0.092	34.1	[O]-2 (g) → O- (g)	Δ_rH°(0 K) = -5.38 ± 0.5 eV	Herrick 1975
0.092	34.8	[O]-2 (g) → O- (g)	Δ_rH°(0 K) = -5.65 ± 0.5 eV	Sommerfeld 2000, est unc
0.092	34.2	[O]-2 (g) → O- (g)	Δ_rH°(0 K) = -5.31 ± 0.5 eV	Edlen 1960, Herrick 1975
0.085	1545.4	[NNO]- (g) → N2 (g) + O- (g)	Δ_rH°(0 K) = 1.76 ± 1.50 kcal/mol	Ruscic W1RO
0.079	1557.2	[O(NN)]- (g) → N2 (g) + O- (g)	Δ_rH°(0 K) = 16 ± 10 kJ/mol	Kryachko 2001, est unc
0.079	1557.3	[O(NN)]- (g) → N2 (g) + O- (g)	Δ_rH°(0 K) = 16 ± 10 kJ/mol	Kryachko 2001, est unc
0.076	9777.3	[OS(O)(O)O]-2 (g) → [OS(O)O]- (g) + O- (g)	Δ_rH°(0 K) = 25.30 ± 2.16 kcal/mol	Ruscic CBS-n
0.075	1545.2	[NNO]- (g) → N2 (g) + O- (g)	Δ_rH°(0 K) = 2.29 ± 1.60 kcal/mol	Ruscic G4
0.074	3211.1	[OC(O)O]- (g) → CO2 (g) + O- (g)	Δ_rH°(298.15 K) = 2.79 ± 0.05 eV	Bopp 2006
0.066	17.6	O- (g) → O (g)	Δ_rH°(0 K) = 11784.680 ± 0.016 cm-1	Blondel 2001a, Valli 1999
0.054	259.5	[(HOH)O]- (g) → H2O (g) + O- (g)	Δ_rH°(0 K) = 25.66 ± 3.00 kcal/mol	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. 1.176 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.