Selected ATcT [1, 2] enthalpy of formation based on version 1.122e of the Thermochemical Network [3]

This version of ATcT results was generated from an expansion of version 1.122d [4] to include chemical species related to methyl acetate and methyl formate [5].

Species Name	Formula	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
Oxygen atom cation	O+ (g)		1560.786	1562.644	± 0.0021	kJ/mol	15.99885 ± 0.00030	14581-93-2*0

Representative Geometry of O+ (g)

spin ON spin OFF

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

The 5 contributors listed below account for 96.8% 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
42.5	1.4	O2 (g) → 2 O (g)	Δ_rH°(0 K) = 41269.2 ± 0.5 cm-1	Lewis 1985, note O2b
24.0	21.2	O2 (g) → O+ (g) + O- (g)	Δ_rH°(0 K) = 139321.2 ± 0.7 cm-1	Martin 1997, note O2c
13.1	1.5	O2 (g) → 2 O (g)	Δ_rH°(0 K) = 41269.6 ± 0.9 cm-1	Gibson 1991, note O2b
8.7	1.6	O2 (g) → 2 O (g)	Δ_rH°(0 K) = 41268.6 ± 1.1 cm-1	Cosby 1992, note O2b
8.2	14.1	O (g) → O+ (g)	Δ_rH°(0 K) = 109837.02 ± 0.06 cm-1	Eriksson 1968, Moore 1970, NIST Atomic Web

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
94.3	Oxygen atom	O (g)	246.844	249.229	± 0.0021	kJ/mol	15.99940 ± 0.00030	17778-80-2*0
94.3	Oxygen atom	O (g, triplet)	246.844	249.229	± 0.0021	kJ/mol	15.99940 ± 0.00030	17778-80-2*1
94.3	Oxygen atom anion	O- (g)	105.868	108.097	± 0.0021	kJ/mol	15.99995 ± 0.00030	14337-01-0*0
94.3	Oxygen atom	O (g, singlet)	436.666	438.523	± 0.0021	kJ/mol	15.99940 ± 0.00030	17778-80-2*2
17.7	Oxygen atom dication	[O]+2 (g)	4949.459	4953.000	± 0.013	kJ/mol	15.99830 ± 0.00030	14127-63-0*0
12.6	Oxygen atom trication	[O]+3 (g)	10249.929	10252.880	± 0.018	kJ/mol	15.99775 ± 0.00030	14127-64-1*0
8.9	Oxygen atom tetracation	[O]+4 (g)	17719.207	17721.064	± 0.025	kJ/mol	15.99721 ± 0.00030	14127-65-2*0
5.7	Nitrogen dioxide	ONO (g)	36.859	34.052	± 0.065	kJ/mol	46.00554 ± 0.00060	10102-44-0*0
5.5	Chlorooxidanyl	ClO (g)	101.125	101.716	± 0.035	kJ/mol	51.45210 ± 0.00095	14989-30-1*0
5.5	Dinitrogen tetraoxide	O2NNO2 (g)	20.15	10.86	± 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
0.999	23.1	O+ (g) → [O]+2 (g)	Δ_rH°(0 K) = 283270.9 ± 1 cm-1	NIST Atomic Web, est unc
0.993	14.1	O (g) → O+ (g)	Δ_rH°(0 K) = 109837.02 ± 0.06 cm-1	Eriksson 1968, Moore 1970, NIST Atomic Web
0.247	21.2	O2 (g) → O+ (g) + O- (g)	Δ_rH°(0 K) = 139321.2 ± 0.7 cm-1	Martin 1997, note O2c
0.057	245.2	[(HOH)O]+ (g) → H2O (g) + O+ (g)	Δ_rH°(0 K) = 39.75 ± 3.20 kcal/mol	Ruscic G4
0.054	245.4	[(HOH)O]+ (g) → H2O (g) + O+ (g)	Δ_rH°(0 K) = 36.99 ± 3.20 (×1.022) kcal/mol	Ruscic CBS-n
0.052	1814.7	CO2 (g) → CO (g) + O+ (g)	Δ_rH°(0 K) = 19.0701 ± 0.0010 (×1.114) eV	Liu 2003, note unc
0.049	245.1	[(HOH)O]+ (g) → H2O (g) + O+ (g)	Δ_rH°(0 K) = 39.90 ± 3.44 kcal/mol	Ruscic G3X
0.031	245.3	[(HOH)O]+ (g) → H2O (g) + O+ (g)	Δ_rH°(0 K) = 42.02 ± 4.32 kcal/mol	Ruscic CBS-n
0.017	1175.3	[NNN]+ (g) + [CO]+ (g) + O+ (g) → [CO2]+ (g) + [N2]+ (g) + N+ (g)	Δ_rH°(0 K) = -2.15 ± 1.60 kcal/mol	Ruscic CBS-n
0.017	1175.2	[NNN]+ (g) + [CO]+ (g) + O+ (g) → [CO2]+ (g) + [N2]+ (g) + N+ (g)	Δ_rH°(0 K) = -1.70 ± 1.60 kcal/mol	Ruscic G4
0.017	1175.4	[NNN]+ (g) + [CO]+ (g) + O+ (g) → [CO2]+ (g) + [N2]+ (g) + N+ (g)	Δ_rH°(0 K) = 0.11 ± 1.50 (×1.067) kcal/mol	Ruscic W1RO
0.015	1175.1	[NNN]+ (g) + [CO]+ (g) + O+ (g) → [CO2]+ (g) + [N2]+ (g) + N+ (g)	Δ_rH°(0 K) = -1.49 ± 1.72 kcal/mol	Ruscic G3X
0.003	20.6	O2 (g) → O+ (g) + O (g)	Δ_rH°(0 K) = 151100.4 ± 2.6 (×2.229) cm-1	note O2+f, Kong 1996, Cosby 1980, Pernot 1979
0.003	20.4	O2 (g) → O+ (g) + O (g)	Δ_rH°(0 K) = 151111 ± 6 cm-1	Cosby 1992, note O2+e, Yoshino 1968, Cosby 1980, Pernot 1979
0.002	1814.3	CO2 (g) → CO (g) + O+ (g)	Δ_rH°(0 K) = 19.067 ± 0.005 eV	Kronebusch 1976, est unc
0.002	1814.2	CO2 (g) → CO (g) + O+ (g)	Δ_rH°(0 K) = 19.071 ± 0.005 eV	Eland 1977, est unc
0.002	167.1	[OH]+ (g) → O+ (g) + H (g)	Δ_rH°(0 K) = 40384 ± 60 cm-1	Helm 1984, est unc
0.001	20.5	O2 (g) → O+ (g) + O (g)	Δ_rH°(0 K) = 151105.9 ± 9.2 cm-1	note O2+f, Kong 1996, Tadjeddine 1978, Albritton 1977
0.001	20.1	O2 (g) → O+ (g) + O (g)	Δ_rH°(0 K) = 151100.2 ± 9.2 cm-1	Albritton 1978, note O2+b, Yoshino 1968, Tadjeddine 1978, Albritton 1977
0.001	21.1	O2 (g) → O+ (g) + O- (g)	Δ_rH°(0 K) = 139316.6 ± 9.7 cm-1	Dehmer 1975, note O2+

References (for your convenience, also available in RIS and BibTex format)

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. 1.122e of the Thermochemical Network, Argonne National Laboratory (2019); available at ATcT.anl.gov
4		L. Cheng, J. Gauss, B. Ruscic, P. Armentrout, and J. Stanton, Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for Twenty Molecules. J. Chem. Theory Comput. 13, 1044-1056 (2017) [DOI: 10.1021/acs.jctc.6b00970]
5		J. P. Porterfield, D. H. Bross, B. Ruscic, J. H. Thorpe, T. L. Nguyen, J. H. Baraban, J. F. Stanton, J. W. Daily, and G. B. Ellison, Thermal Decomposition of Potential Ester Biofuels, Part I: Methyl Acetate and Methyl Butanoate. J. Chem. Phys. A 121, 4658-4677 (2017) [DOI: 10.1021/acs.jpca.7b02639] (Veronica Vaida Festschrift)
6		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]

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.

Selected ATcT [1, 2] enthalpy of formation based on version 1.122e of the Thermochemical Network [3]

Representative Geometry of O+ (g)

Top contributors to the provenance of ΔfH° of O+ (g)

Top 10 species with enthalpies of formation correlated to the ΔfH° of O+ (g)

Most Influential reactions involving O+ (g)

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

Top 10 species with enthalpies of formation correlated to the Δ_fH° of O+ (g)