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].

Hydron

Formula: H+ (g)

CAS RN: 12408-02-5

ATcT ID: 12408-02-5*0

SMILES: [H+]

InChI: InChI=1S/H/q+1

InChIKey: ASSFXGJQJOXDAB-UHFFFAOYSA-N

InChI: InChI=1S/p+1

InChIKey: GPRLSGONYQIRFK-UHFFFAOYSA-N

Hills Formula: H1+

2D Image:

Aliases: H+; Hydron; Hydrogen atom cation; Hydrogen atom ion (1+); Hydrogen cation; Hydrogen ion (1+); Atomic hydrogen cation; Atomic hydrogen ion (1+); Monohydrogen cation; Monohydrogen ion (1+); Proton; p+

Relative Molecular Mass: 1.007391 ± 0.000070

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1528.084	1530.047	± 0.000	kJ/mol

3D Image of H+ (g)

spin ON spin OFF

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

The 13 contributors listed below account for 90.4% of the provenance of Δ_fH° of H+ (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
29.5	66.13	H2 (g) → [H2]+ (g)	Δ_rH°(0 K) = 124417.49113 ± 0.00074 cm-1	Liu 2012, note unc
10.6	80.2	H (g) → H+ (g)	Δ_rH°(0 K) = 109678.7717426 ± 0.0000020 cm-1	Liu 2009, note unc
10.6	80.1	H (g) → H+ (g)	Δ_rH°(0 K) = 109678.77174307 ± 0.00000020 cm-1	Mohr 2016, Sprecher 2010, note unc, Tiesinga 2021
9.7	68.1	H2 (g, para) → H2 (g)	Δ_rH°(0 K) = 0.0 ± 0.0 cm-1	triv
7.2	85.10	[H2]+ (g) → 2 H+ (g)	Δ_rH°(0 K) = 131058.1219937 ± 0.0000012 cm-1	Korobov 2017, note unc
7.2	85.9	[H2]+ (g) → 2 H+ (g)	Δ_rH°(0 K) = 131058.121975 ± 0.000098 cm-1	Liu 2009, note unc, Korobov 2006, Korobov 2006a, Korobov 2008
3.1	70.1	H2 (g, ortho) → [H2]+ (g)	Δ_rH°(0 K) = 124299.00429 ± 0.00071 cm-1	Liu 2009, note unc, Hannemann 2006, Osterwalder 2004, Karr 2008, Korobov 2006, Korobov 2006a, Korobov 2008
2.5	62.16	H2 (g) → 2 H (g)	Δ_rH°(0 K) = 36118.069632 ± 0.000052 cm-1	Puchalski 2019, note unc
2.5	62.10	H2 (g) → 2 H (g)	Δ_rH°(0 K) = 36118.06962 ± 0.00074 cm-1	Liu 2012, note unc
1.8	85.3	[H2]+ (g) → 2 H+ (g)	Δ_rH°(0 K) = 131058.1237 ± 0.002 cm-1	Bishop 1985, Moss 1993b, Howells 1990, est unc
1.8	85.4	[H2]+ (g) → 2 H+ (g)	Δ_rH°(0 K) = 131058.1216 ± 0.002 cm-1	Frolov 1995, Moss 1993b, Howells 1990, est unc
1.8	85.5	[H2]+ (g) → 2 H+ (g)	Δ_rH°(0 K) = 131058.1237 ± 0.002 cm-1	Gremaud 1998, Moss 1993b, Howells 1990, est unc
1.8	85.6	[H2]+ (g) → 2 H+ (g)	Δ_rH°(0 K) = 131058.1237 ± 0.002 cm-1	Taylor 1999a, Moss 1993b, Howells 1990, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of H+ (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
77.6	Dihydrogen cation	[H2]+ (g)	1488.364	1488.480	± 0.000	kJ/mol	2.01533 ± 0.00014	12184-90-6*0
45.9	Dihydrogen cation	[H2]+ (g, para)	1488.364	1488.480	± 0.000	kJ/mol	2.01533 ± 0.00014	12184-90-6*2
45.0	Dihydrogen	H2 (g, ortho)	1.417	0.019	± 0.000	kJ/mol	2.01588 ± 0.00014	1333-74-0*1
40.7	Dihydrogen cation	[H2]+ (g, ortho)	1489.060	1488.480	± 0.000	kJ/mol	2.01533 ± 0.00014	12184-90-6*1
40.6	Dihydrogen	H2 (g, para)	-0.000	-0.058	± 0.000	kJ/mol	2.01588 ± 0.00014	1333-74-0*2
28.9	Deuterium hydride cation	[HD]+ (g)	1490.498	1490.587	± 0.000	kJ/mol	3.021493 ± 0.000070	12181-16-7*0
26.0	Hydrogen atom	H (g)	216.034	217.998	± 0.000	kJ/mol	1.007940 ± 0.000070	12385-13-6*0
21.3	Deuterium hydride	HD (g)	0.328	0.319	± 0.000	kJ/mol	3.022042 ± 0.000070	13983-20-5*0
7.6	Hydride	H- (g)	143.264	145.228	± 0.000	kJ/mol	1.008489 ± 0.000070	12184-88-2*0
-2.2	Deuterium atom cation	D+ (g)	1532.210	1534.123	± 0.000	kJ/mol	2.01355319809 ± 0.00000000040	14464-47-2*0

Most Influential reactions involving H+ (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
0.961	9318.1	[HeH]+ (g) → He (g) + H+ (g)	Δ_rH°(0 K) = 14874.215 ± 0.020 cm-1	Pachucki 2012, note unc
0.737	112.1	[HD]+ (g) → H+ (g) + D+ (g)	Δ_rH°(0 K) = 131224.68415 ± 0.00012 cm-1	Korobov 2008, Sprecher 2010, note unc
0.680	9548.2	H2S (g) → H+ (g) + [SH]- (g)	Δ_rH°(0 K) = 122458 ± 2 cm-1	Kreis 2022
0.632	2864.3	HCN (g) → H+ (g) + [CN]- (g)	Δ_rH°(0 K) = 122246 ± 3 cm-1	Suits 2006, Hu 2005
0.559	788.1	HCl (g) → H+ (g) + Cl- (g)	Δ_rH°(0 K) = 116289.0 ± 0.6 cm-1	Martin 1998, note HCl
0.536	483.1	HF (g) → H+ (g) + F- (g)	Δ_rH°(0 K) = 129557.1 ± 0.9 cm-1	Hu 2006a, Hu 2005a
0.496	98.6	[H3]+ (g) → 3 H+ (g)	Δ_rH°(0 K) = 290399.69 ± 1.5 cm-1	Cencek 1998, Jaquet 1998, note H3+, Lindsay 2001, Rohse 1993
0.496	98.7	[H3]+ (g) → 3 H+ (g)	Δ_rH°(0 K) = 290398.83 ± 1.5 cm-1	Cencek 1998, Matyus 2007, Lindsay 2001, Rohse 1993
0.434	483.2	HF (g) → H+ (g) + F- (g)	Δ_rH°(0 K) = 129557.7 ± 1 cm-1	Martin 2000, Hu 2006a
0.425	1666.8	[NH4]+ (g) → NH3 (g) + H+ (g)	Δ_rH°(0 K) = 846.40 ± 0.3 kJ/mol	Czako 2008
0.355	2864.2	HCN (g) → H+ (g) + [CN]- (g)	Δ_rH°(0 K) = 122244 ± 4 cm-1	Hu 2006
0.353	3215.5	[HOC(O)O]- (g) → [OC(O)O]-2 (g) + H+ (g)	Δ_rH°(0 K) = 484.02 ± 0.90 kcal/mol	Ruscic W1RO
0.343	1102.4	HCl(O)(O)O (g) → [OCl(O)O]- (g) + H+ (g)	Δ_rH°(0 K) = 276.70 ± 0.90 kcal/mol	Ruscic W1RO
0.316	1104.5	HOCl(O)(O)O (g) → [OCl(O)(O)O]- (g) + H+ (g)	Δ_rH°(0 K) = 299.44 ± 0.90 kcal/mol	Ruscic W1RO
0.307	4299.5	CH2CHOH (g, syn) → [CH2COH]- (g, syn) + H+ (g)	Δ_rH°(0 K) = 396.28 ± 0.90 kcal/mol	Ruscic W1RO
0.302	9548.1	H2S (g) → H+ (g) + [SH]- (g)	Δ_rH°(0 K) = 122458 ± 3 cm-1	Shiell 2000a
0.287	894.4	[ClFH]+ (g) → ClF (g) + H+ (g)	Δ_rH°(0 K) = 112.97 ± 0.90 kcal/mol	Ruscic W1RO
0.282	891.4	[FClH]+ (g) → ClF (g) + H+ (g)	Δ_rH°(0 K) = 119.17 ± 0.90 kcal/mol	Ruscic W1RO
0.266	85.10	[H2]+ (g) → 2 H+ (g)	Δ_rH°(0 K) = 131058.1219937 ± 0.0000012 cm-1	Korobov 2017, note unc
0.266	85.9	[H2]+ (g) → 2 H+ (g)	Δ_rH°(0 K) = 131058.121975 ± 0.000098 cm-1	Liu 2009, note unc, Korobov 2006, Korobov 2006a, Korobov 2008

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.