Selected ATcT [1, 2] enthalpy of formation based on version 1.140 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.130 to fully include the highest-level electronic structure computations described in reference [4].

Xenonium

Formula: [XeH]+ (g)

CAS RN: 37276-91-8

ATcT ID: 37276-91-8*0

SMILES: [Xe+2][H-]

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

InChIKey: YPQLIBJXUXECHV-UHFFFAOYSA-N

Hills Formula: H1Xe1+

2D Image:

Aliases: [XeH]+; Xenonium; Xenon hydride cation; Xenon hydride ion (1+); Hydroxenon cation; Hydroxenon ion (1+); XeH+

Relative Molecular Mass: 132.2974 ± 0.0200

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1038.19	1036.42	± 0.88	kJ/mol

3D Image of [XeH]+ (g)

spin ON spin OFF

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

The 20 contributors listed below account only for 86.6% of the provenance of Δ_fH° of [XeH]+ (g).
A total of 26 contributors would be needed to account for 90% of the provenance.

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
29.2	8838.2	[NNH]+ (g) + Xe (g) → N2 (g) + [XeH]+ (g)	Δ_rG°(296 K) = -9.99 ± 0.69 kJ/mol	Bohme 1980, 3rd Law, note unc
13.0	1868.3	[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
11.8	1868.4	[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
5.5	8838.3	[NNH]+ (g) + Xe (g) → N2 (g) + [XeH]+ (g)	Δ_rH°(298.15 K) = -0.63 ± 0.38 kcal/mol	Bohme 1980, 2nd Law, note unc
3.4	8838.1	[NNH]+ (g) + Xe (g) → N2 (g) + [XeH]+ (g)	Δ_rG°(296 K) = -10.08 ± 2.01 kJ/mol	Bohme 1980, 3rd Law, note unc
3.0	8837.1	[XeH]+ (g) → Xe (g) + H+ (g)	Δ_rH°(0 K) = 116.75 ± 1.2 kcal/mol	Dixon 2005
2.2	8839.1	[XeH]+ (g) + CO2 (g) → [HOCO]+ (g) + Xe (g)	Δ_rG°(800 K) = -30.29 ± 3.58 (×1.542) kJ/mol	Bohme 1980, 3rd Law, note unc
2.1	1869.3	[NNH]+ (g) + CO2 (g) → N2 (g) + [HOCO]+ (g)	Δ_rG°(561 K) = -12.6 ± 0.6 (×1.269) kcal/mol	Szulejko 1993, 3rd Law, note unc5
1.7	1867.8	[NNH]+ (g) → N2 (g) + H+ (g)	Δ_rH°(0 K) = 116.35 ± 0.90 kcal/mol	Ruscic W1RO
1.5	1846.9	HNNH (g, trans) → [NNH]+ (g) + H (g)	Δ_rH°(0 K) = 10.914 ± 0.040 eV	Ruscic W1RO
1.5	1850.8	NNH (g) → [NNH]+ (g)	Δ_rH°(0 K) = 8.198 ± 0.040 eV	Ruscic W1RO
1.4	1869.4	[NNH]+ (g) + CO2 (g) → N2 (g) + [HOCO]+ (g)	Δ_rH°(561 K) = -10.7 ± 0.6 (×1.542) kcal/mol	Szulejko 1993, 2nd Law, note unc5
1.4	1867.12	[NNH]+ (g) → N2 (g) + H+ (g)	Δ_rH°(0 K) = 116.4 ± 1.0 kcal/mol	Komornicki 1992, note unc2
1.4	1871.1	[NNH]+ (g) + CO (g) → [HCO]+ (g) + N2 (g)	Δ_rH°(0 K) = -24.1 ± 1.0 kcal/mol	Komornicki 1992, est unc
1.3	8838.4	[NNH]+ (g) + Xe (g) → N2 (g) + [XeH]+ (g)	Δ_rG°(453 K) = -4.2 ± 0.5 (×1.509) kcal/mol	Szulejko 1993, 3rd Law, note unc5
1.3	1869.1	[NNH]+ (g) + CO2 (g) → N2 (g) + [HOCO]+ (g)	Δ_rG°(800 K) = -59.61 ± 3.93 kJ/mol	Bohme 1980, 3rd Law, note unc
1.2	1872.1	[NNH]+ (g) + CH4 (g) → [CH5]+ (g) + N2 (g)	Δ_rH°(0 K) = -12.2 ± 1.0 kcal/mol	Komornicki 1992, est unc
1.2	1869.2	[NNH]+ (g) + CO2 (g) → N2 (g) + [HOCO]+ (g)	Δ_rH°(0 K) = -12.1 ± 1.0 kcal/mol	Komornicki 1992, est unc
0.9	1850.9	NNH (g) → [NNH]+ (g)	Δ_rH°(0 K) = 8.19 ± 0.05 eV	Bozkaya 2010
0.8	8838.5	[NNH]+ (g) + Xe (g) → N2 (g) + [XeH]+ (g)	Δ_rH°(453 K) = -1.6 ± 0.5 (×1.915) kcal/mol	Szulejko 1993, 2nd Law, note unc5

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [XeH]+ (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
74.7	Diazynium	[NNH]+ (g)	1042.57	1038.95	± 0.67	kJ/mol	29.02087 ± 0.00016	12357-66-3*0
11.5	Diazenide	[NNH]- (g, triplet)	347.5	344.6	± 1.6	kJ/mol	29.02197 ± 0.00016	71004-29-0*1
11.2	Diazenide	[NNH]- (g, vdW)	175.6	176.7	± 1.6	kJ/mol	29.02197 ± 0.00016	71004-29-0*100
11.2	Diazenide	[NNH]- (g)	175.6	176.7	± 1.6	kJ/mol	29.02197 ± 0.00016	71004-29-0*0
8.5	Hydroxyoxomethylium	[HOCO]+ (g)	600.69	597.60	± 0.43	kJ/mol	45.0169 ± 0.0010	638-71-1*0
8.3	Methanium	[CH5]+ (g)	921.99	911.74	± 0.44	kJ/mol	17.04985 ± 0.00087	15135-49-6*0
6.0	Diazenyl	NNH (g)	252.14	249.23	± 0.45	kJ/mol	29.02142 ± 0.00016	36882-13-0*0
4.2	(E)-Diazene	HNNH (g, trans)	207.11	199.97	± 0.41	kJ/mol	30.02936 ± 0.00020	15626-43-4*0
4.2	Diazene	HNNH (g, trans-cis equilib)	207.11	199.98	± 0.41	kJ/mol	30.02936 ± 0.00020	3618-05-1*1
4.2	Diazene	HNNH (g, trans-cis-iso equilib)	207.11	199.98	± 0.41	kJ/mol	30.02936 ± 0.00020	3618-05-1*0

Most Influential reactions involving [XeH]+ (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
0.705	8838.2	[NNH]+ (g) + Xe (g) → N2 (g) + [XeH]+ (g)	Δ_rG°(296 K) = -9.99 ± 0.69 kJ/mol	Bohme 1980, 3rd Law, note unc
0.132	8838.3	[NNH]+ (g) + Xe (g) → N2 (g) + [XeH]+ (g)	Δ_rH°(298.15 K) = -0.63 ± 0.38 kcal/mol	Bohme 1980, 2nd Law, note unc
0.083	8838.1	[NNH]+ (g) + Xe (g) → N2 (g) + [XeH]+ (g)	Δ_rG°(296 K) = -10.08 ± 2.01 kJ/mol	Bohme 1980, 3rd Law, note unc
0.033	8838.4	[NNH]+ (g) + Xe (g) → N2 (g) + [XeH]+ (g)	Δ_rG°(453 K) = -4.2 ± 0.5 (×1.509) kcal/mol	Szulejko 1993, 3rd Law, note unc5
0.030	8837.1	[XeH]+ (g) → Xe (g) + H+ (g)	Δ_rH°(0 K) = 116.75 ± 1.2 kcal/mol	Dixon 2005
0.029	8839.1	[XeH]+ (g) + CO2 (g) → [HOCO]+ (g) + Xe (g)	Δ_rG°(800 K) = -30.29 ± 3.58 (×1.542) kJ/mol	Bohme 1980, 3rd Law, note unc
0.020	8838.5	[NNH]+ (g) + Xe (g) → N2 (g) + [XeH]+ (g)	Δ_rH°(453 K) = -1.6 ± 0.5 (×1.915) kcal/mol	Szulejko 1993, 2nd Law, note unc5

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. 1.140 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
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.