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].

Oxygen atom heptacation

Formula: [O]+7 (g)

CAS RN: 14274-89-6

ATcT ID: 14274-89-6*0

SMILES: [O+7]

InChI: InChI=1S/O/q+7

InChIKey: OCCCZAIHIGBFKJ-UHFFFAOYSA-N

Hills Formula: O1+7

2D Image:

Aliases: [O]+7; Oxygen atom heptacation; Oxygen atom ion (7+); Atomic oxygen heptacation; Atomic oxygen ion (7+); Monooxygen heptacation; Monooxygen ion (7+); Monoxygen heptacation; Monoxygen ion (7+); Oxygen heptacation; Oxygen ion (7+)

Relative Molecular Mass: 15.99556 ± 0.00030

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
113369.48	113371.34	± 0.12	kJ/mol

3D Image of [O]+7 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [O]+7 (g)

The 3 contributors listed below account for 92.3% of the provenance of Δ_fH° of [O]+7 (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
61.0	30.1	[O]+5 (g) → [O]+6 (g)	Δ_rH°(0 K) = 1114008 ± 10 cm-1	Moore 1970
16.0	29.1	[O]+4 (g) → [O]+5 (g)	Δ_rH°(0 K) = 918657 ± 4 cm-1	Bromander 1967, Moore 1970, NIST Atomic Web
15.2	30.2	[O]+5 (g) → [O]+6 (g)	Δ_rH°(0 K) = 1114010 ± 20 cm-1	NIST Atomic Web, Bockasten 1963

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [O]+7 (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 octacation	[O]+8 (g)	197447.75	197449.60	± 0.12	kJ/mol	15.99501 ± 0.00030	21450-98-6*0
99.4	Oxygen atom hexacation	[O]+6 (g)	42035.28	42037.14	± 0.12	kJ/mol	15.99611 ± 0.00030	14158-22-6*0
44.9	Oxygen atom pentacation	[O]+5 (g)	28708.788	28710.645	± 0.053	kJ/mol	15.99666 ± 0.00030	14127-66-3*0
20.2	Oxygen atom tetracation	[O]+4 (g)	17719.207	17721.064	± 0.025	kJ/mol	15.99721 ± 0.00030	14127-65-2*0
14.3	Oxygen atom trication	[O]+3 (g)	10249.928	10252.880	± 0.018	kJ/mol	15.99775 ± 0.00030	14127-64-1*0
10.2	Oxygen atom dication	[O]+2 (g)	4949.458	4953.000	± 0.013	kJ/mol	15.99830 ± 0.00030	14127-63-0*0
1.8	Oxygen atom cation	O+ (g)	1560.786	1562.643	± 0.0021	kJ/mol	15.99885 ± 0.00030	14581-93-2*0
1.7	Oxygen atom	O (g)	246.844	249.229	± 0.0021	kJ/mol	15.99940 ± 0.00030	17778-80-2*0
1.7	Oxygen atom	O (g, triplet)	246.844	249.229	± 0.0021	kJ/mol	15.99940 ± 0.00030	17778-80-2*1
1.7	Oxygen atom anion	O- (g)	105.868	108.096	± 0.0021	kJ/mol	15.99995 ± 0.00030	14337-01-0*0

Most Influential reactions involving [O]+7 (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
1.000	31.4	[O]+6 (g) → [O]+7 (g)	Δ_rH°(0 K) = 5963073 ± 1 cm-1	Drake 1988, note unc
0.751	32.2	[O]+7 (g) → [O]+8 (g)	Δ_rH°(0 K) = 7028394.7 ± 0.4 cm-1	Johnson 1985, note std dev
0.128	32.1	[O]+7 (g) → [O]+8 (g)	Δ_rH°(0 K) = 7028393.5 ± 0.6 (×1.61) cm-1	Erickson 1977, NIST Atomic Web, note std dev
0.120	32.3	[O]+7 (g) → [O]+8 (g)	Δ_rH°(0 K) = 7028394 ± 1 cm-1	Garcia 1965, Moore 1970
0.000	31.1	[O]+6 (g) → [O]+7 (g)	Δ_rH°(0 K) = 5962800 ± 100 (×2.768) cm-1	NIST Atomic Web, est unc
0.000	31.2	[O]+6 (g) → [O]+7 (g)	Δ_rH°(0 K) = 5963135 ± 500 cm-1	Moore 1970, Pekeris 1958, Pekeris 1962, est unc
0.000	31.3	[O]+6 (g) → [O]+7 (g)	Δ_rH°(0 K) = 5963000 ± 600 cm-1	Pekeris 1958, NSRDS-NBS 35
0.000	31.5	[O]+6 (g) → [O]+7 (g)	Δ_rH°(0 K) = 739.49 ± 0.20 eV	Pathak 2015, est 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.