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].

Oxidanylium

Formula: [OH]+ (g)

CAS RN: 12259-29-9

ATcT ID: 12259-29-9*0

SMILES: [OH+]

InChI: InChI=1S/HO/h1H/q+1

InChIKey: MSCUNRCIQGLERU-UHFFFAOYSA-N

Hills Formula: H1O1+

2D Image:

Aliases: [OH]+; Oxidanylium; Oxoniumylidene; Oxoniumylidene ion; Oxoniumylidene cation; Oxoniumylidene ion (1+); Hydroxylium; Hydroxyl cation; Hydroxyl ion (1+); Oxygen hydride cation; Oxygen hydride ion (1+); Hydroxy cation; Hydroxy ion (1+); OH+; HO+

Relative Molecular Mass: 17.00679 ± 0.00031

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1293.362	1293.391	± 0.026	kJ/mol

3D Image of [OH]+ (g)

spin ON spin OFF

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

The 2 contributors listed below account for 91.9% of the provenance of Δ_fH° of [OH]+ (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
89.3	175.1	[OH]+ (g) → O+ (g) + H (g)	Δ_rH°(0 K) = 40412.0 ± 2.2 cm-1	Moselhy 1975, note unc
2.6	157.1	OH (g) → [OH]+ (g)	Δ_rH°(0 K) = 104989 ± 5 (×2.378) cm-1	Wiedmann 1992, note unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [OH]+ (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
9.3	Water	H2O (g)	-238.907	-241.810	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*0
9.3	Oxonium	[H3O]+ (aq)		-285.804	± 0.022	kJ/mol	19.02267 ± 0.00037	13968-08-6*800
9.3	Water	H2O (cr,l)	-286.276	-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
9.3	Water	H2O (cr, l, eq.press.)	-286.278	-285.806	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*499
9.3	Water	H2O (l)		-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*590
9.3	Water	H2O (l, eq.press.)		-285.806	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*589
9.3	Water	H2O (g, ortho)	-238.622	-241.810	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*1
9.3	Water	H2O (g, para)	-238.907	-241.810	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*2
9.3	Hydroxyl	OH (g)	37.274	37.514	± 0.022	kJ/mol	17.00734 ± 0.00031	3352-57-6*0
9.3	Hydroxyde	[OH]- (g)	-139.068	-139.034	± 0.022	kJ/mol	17.00789 ± 0.00031	14280-30-9*0

Most Influential reactions involving [OH]+ (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
0.900	175.1	[OH]+ (g) → O+ (g) + H (g)	Δ_rH°(0 K) = 40412.0 ± 2.2 cm-1	Moselhy 1975, note unc
0.234	1890.3	[OH]+ (g) + N2 (g) → O (g) + [NNH]+ (g)	Δ_rG°(298.15 K) = -1.13 ± 1.38 kJ/mol	Bohme 1980, 3rd Law, note unc
0.212	1890.4	[OH]+ (g) + N2 (g) → O (g) + [NNH]+ (g)	Δ_rG°(298.15 K) = -1.33 ± 1.45 kJ/mol	Bohme 1980, 3rd Law, note unc
0.049	157.1	OH (g) → [OH]+ (g)	Δ_rH°(0 K) = 104989 ± 5 (×2.378) cm-1	Wiedmann 1992, note unc
0.041	167.6	H2O (g) → [OH]+ (g) + H (g)	Δ_rH°(0 K) = 18.1183 ± 0.0015 (×1.067) eV	Bodi 2014
0.028	740.1	HOF (g) → [OH]+ (g) + F (g)	Δ_rH°(0 K) = 15.069 ± 0.009 (×1.242) eV	Berkowitz 1973c, est unc
0.026	167.7	H2O (g) → [OH]+ (g) + H (g)	Δ_rH°(0 K) = 18.1190 ± 0.002 eV	Bodi 2014
0.025	646.8	[FO]+ (g) + H (g) → [OH]+ (g) + F (g)	Δ_rH°(0 K) = -45.98 ± 1.2 kcal/mol	Ruscic W1RO
0.021	167.5	H2O (g) → [OH]+ (g) + H (g)	Δ_rH°(0 K) = 18.1177 ± 0.0015 (×1.477) eV	Bodi 2014
0.021	646.4	[FO]+ (g) + H (g) → [OH]+ (g) + F (g)	Δ_rH°(0 K) = -46.11 ± 1.3 kcal/mol	Ruscic G4
0.016	646.3	[FO]+ (g) + H (g) → [OH]+ (g) + F (g)	Δ_rH°(0 K) = -46.44 ± 1.4 (×1.067) kcal/mol	Ruscic G3X
0.014	646.6	[FO]+ (g) + H (g) → [OH]+ (g) + F (g)	Δ_rH°(0 K) = -45.16 ± 1.6 kcal/mol	Ruscic CBS-n
0.011	646.7	[FO]+ (g) + H (g) → [OH]+ (g) + F (g)	Δ_rH°(0 K) = -43.20 ± 1.3 (×1.354) kcal/mol	Ruscic CBS-n
0.009	167.3	H2O (g) → [OH]+ (g) + H (g)	Δ_rH°(0 K) = 18.1165 ± 0.0020 (×1.719) eV	Ruscic 2002
0.007	167.2	H2O (g) → [OH]+ (g) + H (g)	Δ_rH°(0 K) = 18.1161 ± 0.0035 (×1.091) eV	Ruscic 2002
0.004	167.4	H2O (g) → [OH]+ (g) + H (g)	Δ_rH°(0 K) = 18.115 ± 0.005 eV	Ruscic 2002
0.001	167.1	H2O (g) → [OH]+ (g) + H (g)	Δ_rH°(0 K) = 18.115 ± 0.008 eV	McCulloh 1976
0.001	175.2	[OH]+ (g) → O+ (g) + H (g)	Δ_rH°(0 K) = 40384 ± 60 cm-1	Helm 1984, est unc
0.001	157.6	OH (g) → [OH]+ (g)	Δ_rH°(0 K) = 13.01 ± 0.01 eV	Dyke 1979
0.001	157.3	OH (g) → [OH]+ (g)	Δ_rH°(0 K) = 13.01 ± 0.01 eV	van Lonkhuyzen 1984b

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.