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

This version of ATcT results was generated from an expansion of version 1.122o [4] to include an updated enthalpy of formation for Hydrazine. [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
Dihydrogen cation[H2]+ (g)[H][H+]1488.3641488.480± 0.000kJ/mol2.01533 ±
0.00014		12184-90-6*0

Representative Geometry of [H2]+ (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of [H2]+ (g)

The 8 contributors listed below account for 90.9% of the provenance of ΔfH° of [H2]+ (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
28.963.1 H2 (g, para) → H2 (g) ΔrH°(0 K) = 0.0 ± 0.0 cm-1triv
28.965.1 H2 (g, ortho) → [H2]+ (g) ΔrH°(0 K) = 124299.00429 ± 0.00071 cm-1Liu 2009, note unc, Hannemann 2006, Osterwalder 2004, Karr 2008, Korobov 2006, Korobov 2006a, Korobov 2008
17.157.14 H2 (g) → 2 H (g) ΔrH°(0 K) = 36118.0695 ± 0.0020 cm-1Piszczatowski 2009, note unc
3.164.5 H2 (g, para) → H2 (g, ortho) ΔrH°(0 K) = 118.487 ± 0.001 cm-1Schwartz 1987
3.164.7 H2 (g, para) → H2 (g, ortho) ΔrH°(0 K) = 118.486837 ± 0.000222 cm-1Jennings 1987, note unc
3.164.8 H2 (g, para) → H2 (g, ortho) ΔrH°(0 K) = 118.48680 ± 0.00022 cm-1Piszczatowski 2009, note unc
3.173.2 H (g) → H+ (g) ΔrH°(0 K) = 109678.7717426 ± 0.0000020 cm-1Liu 2009, note unc
3.173.1 H (g) → H+ (g) ΔrH°(0 K) = 109678.77174307 ± 0.00000020 cm-1Mohr 2016, Sprecher 2010, note unc

Top 10 species with enthalpies of formation correlated to the ΔfH° of [H2]+ (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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
88.7 HydronH+ (g)[H+]1528.0841530.047± 0.000kJ/mol1.007391 ±
0.000070		12408-02-5*0
78.2 Dihydrogen cation[H2]+ (g, para)[H][H+]1488.3641488.480± 0.000kJ/mol2.01533 ±
0.00014		12184-90-6*2
68.8 DihydrogenH2 (g, ortho)[H][H]1.4170.019± 0.000kJ/mol2.01588 ±
0.00014		1333-74-0*1
59.4 Hydrogen atomH (g)[H]216.034217.998± 0.000kJ/mol1.007940 ±
0.000070		12385-13-6*0
58.0 DihydrogenH2 (g, para)[H][H]-0.000-0.058± 0.000kJ/mol2.01588 ±
0.00014		1333-74-0*2
49.7 Dihydrogen cation[H2]+ (g, ortho)[H][H+]1489.0601488.480± 0.000kJ/mol2.01533 ±
0.00014		12184-90-6*1
42.8 Deuterium hydride cation[HD]+ (g)[H][2H+]1490.4981490.587± 0.000kJ/mol3.021493 ±
0.000070		12181-16-7*0
36.2 Deuterium hydrideHD (g)[H][2H]0.3280.319± 0.000kJ/mol3.022042 ±
0.000070		13983-20-5*0
34.0 HydrideH- (g)[H-]143.264145.228± 0.000kJ/mol1.008489 ±
0.000070		12184-88-2*0
3.0 Helium hydride cation[HeH]+ (g)[He][H+]1350.1481348.258± 0.000kJ/mol5.009993 ±
0.000070		17009-49-3*0

Most Influential reactions involving [H2]+ (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
0.99868.1 [H2]+ (g, para) → [H2]+ (g) ΔrH°(0 K) = 0. ± 0. cm-1Moss 1993b
0.85965.1 H2 (g, ortho) → [H2]+ (g) ΔrH°(0 K) = 124299.00429 ± 0.00071 cm-1Liu 2009, note unc, Hannemann 2006, Osterwalder 2004, Karr 2008, Korobov 2006, Korobov 2006a, Korobov 2008
0.38478.9 [H2]+ (g) → 2 H+ (g) ΔrH°(0 K) = 131058.121975 ± 0.000098 cm-1Liu 2009, note unc, Korobov 2006, Korobov 2006a, Korobov 2008
0.14377.2 [H2]+ (g) → H (g) + H+ (g) ΔrH°(0 K) = 21379.3501 ± 0.002 cm-1Moss 1993b, Leach 1995, est unc
0.09678.3 [H2]+ (g) → 2 H+ (g) ΔrH°(0 K) = 131058.1237 ± 0.002 cm-1Bishop 1985, Moss 1993b, Howells 1990, est unc
0.09678.5 [H2]+ (g) → 2 H+ (g) ΔrH°(0 K) = 131058.1237 ± 0.002 cm-1Gremaud 1998, Moss 1993b, Howells 1990, est unc
0.09678.7 [H2]+ (g) → 2 H+ (g) ΔrH°(0 K) = 131058.1237 ± 0.002 cm-1Hijikata 2009, Moss 1993b, Howells 1990, est unc
0.09678.4 [H2]+ (g) → 2 H+ (g) ΔrH°(0 K) = 131058.1216 ± 0.002 cm-1Frolov 1995, Moss 1993b, Howells 1990, est unc
0.09678.6 [H2]+ (g) → 2 H+ (g) ΔrH°(0 K) = 131058.1237 ± 0.002 cm-1Taylor 1999a, Moss 1993b, Howells 1990, est unc
0.01561.12 H2 (g) → [H2]+ (g) ΔrH°(0 K) = 124417.488 ± 0.010 cm-1Meisners 1994, Jungen 1990, de Lange 2002
0.01578.1 [H2]+ (g) → 2 H+ (g) ΔrH°(0 K) = 131058.121 ± 0.005 cm-1Wolniewicz 1991
0.0121513.8 HNNH (g, trans) → [H2]+ (g) + N2 (g) ΔrH°(0 K) = 13.304 ± 0.040 eVRuscic W1RO
0.00661.11 H2 (g) → [H2]+ (g) ΔrH°(0 K) = 124417.476 ± 0.012 (×1.269) cm-1de Lange 2002, Jungen 1990
0.00661.5 H2 (g) → [H2]+ (g) ΔrH°(0 K) = 124417.507 ± 0.012 (×1.354) cm-1Shiner 1993, McCormack 1989
0.00561.6 H2 (g) → [H2]+ (g) ΔrH°(0 K) = 124417.484 ± 0.017 cm-1Shiner 1993, Jungen 1990
0.00461.4 H2 (g) → [H2]+ (g) ΔrH°(0 K) = 124417.507 ± 0.018 cm-1Gilligan 1992, Jungen 1990
0.00361.10 H2 (g) → [H2]+ (g) ΔrH°(0 K) = 124417.496 ± 0.020 cm-1Kolos 1994, est unc
0.0031513.1 HNNH (g, trans) → [H2]+ (g) + N2 (g) ΔrH°(0 K) = 13.310 ± 0.072 eVRuscic 1991b
0.0031513.4 HNNH (g, trans) → [H2]+ (g) + N2 (g) ΔrH°(0 K) = 13.271 ± 0.073 eVRuscic G4
0.0031513.7 HNNH (g, trans) → [H2]+ (g) + N2 (g) ΔrH°(0 K) = 13.280 ± 0.075 eVRuscic CBS-n
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 21st 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. 1.122p of the Thermochemical Network (2020); available at ATcT.anl.gov
4   P. B. Changala, T. L. Nguyen, J. H. Baraban, G. B. Ellison, J. F. Stanton, D. H. Bross, and B. Ruscic,
Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide.
J. Phys. Chem. A 121, 8799-8806 (2017) [DOI: 10.1021/acs.jpca.7b06221] (highlighted on the journal cover)
5   D. Feller, D. H. Bross, and B. Ruscic,
Enthalpy of Formation of N2H4 (Hydrazine) Revisited.
J. Phys. Chem. A 121, 6187-6198 (2017) [DOI: 10.1021/acs.jpca.7b06017]
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.