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

This version of ATcT results was generated from an expansion of version 1.122b [4][5] to include the enthalpies of formation of methylamine, dimethylamine and trimethylamine that were used as reference values to derive the bond dissociation energies of 20 diatomic molecules containing 3d transition metals.[6].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
Hydrogen atomH (g)[H]216.034217.998± 0.000kJ/mol1.007940 ±
0.000070		12385-13-6*0

Representative Geometry of H (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of H (g)

The 11 contributors listed below account for 90.0% of the provenance of ΔfH° 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
44.257.14 H2 (g) → 2 H (g) ΔrH°(0 K) = 36118.0695 ± 0.0020 cm-1Piszczatowski 2009, note unc
13.463.1 H2 (g, para) → H2 (g) ΔrH°(0 K) = 0.0 ± 0.0 cm-1triv
13.465.1 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
2.873.7 H (g) → H+ (g) ΔrH°(0 K) = 109678.7717426 ± 0.0000020 cm-1Liu 2009, note unc
2.873.8 H (g) → H+ (g) ΔrH°(0 K) = 109678.77174307 ± 0.00000020 cm-1Sprecher 2010, note unc
2.873.2 H (g) → H+ (g) ΔrH°(0 K) = 109678.771690 ± 0.000006 cm-1Erickson 1977, note std dev
2.873.6 H (g) → H+ (g) ΔrH°(0 K) = 109678.771671 ± 0.000010 cm-1Johnson 1985, note std dev
2.377.2 [H2]+ (g) → H (g) + H+ (g) ΔrH°(0 K) = 21379.3501 ± 0.002 cm-1Moss 1993b, Leach 1995, est unc
1.878.9 [H2]+ (g) → 2 H+ (g) ΔrH°(0 K) = 131058.121975 ± 0.000098 cm-1Liu 2009, note unc, Korobov 2006, Korobov 2006a, Korobov 2008
1.757.9 H2 (g) → 2 H (g) ΔrH°(0 K) = 36118.062 ± 0.010 cm-1Zhang 2004
1.464.5 H2 (g, para) → H2 (g, ortho) ΔrH°(0 K) = 118.487 ± 0.001 cm-1Schwartz 1987

Top 10 species with enthalpies of formation correlated to the ΔfH° 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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
76.7 HydronH+ (g)[H+]1528.0841530.047± 0.000kJ/mol1.007391 ±
0.000070		12408-02-5*0
69.5 Dihydrogen cation[H2]+ (g)[H][H+]1488.3641488.480± 0.000kJ/mol2.01533 ±
0.00014		12184-90-6*0
55.4 HydrideH- (g)[H-]143.264145.228± 0.000kJ/mol1.008489 ±
0.000070		12184-88-2*0
47.4 DihydrogenH2 (g, ortho)[H][H]1.4170.019± 0.000kJ/mol2.01588 ±
0.00014		1333-74-0*1
45.6 Dihydrogen cation[H2]+ (g, para)[H][H+]1488.3641488.480± 0.000kJ/mol2.01533 ±
0.00014		12184-90-6*2
40.6 Deuterium hydride cation[HD]+ (g)[H][2H+]1490.4981490.587± 0.000kJ/mol3.021493 ±
0.000070		12181-16-7*0
39.8 DihydrogenH2 (g, para)[H][H]-0.000-0.058± 0.000kJ/mol2.01588 ±
0.00014		1333-74-0*2
38.2 Deuterium hydrideHD (g)[H][2H]0.3280.319± 0.000kJ/mol3.022042 ±
0.000070		13983-20-5*0
34.1 Dihydrogen cation[H2]+ (g, ortho)[H][H+]1489.0601488.480± 0.000kJ/mol2.01533 ±
0.00014		12184-90-6*1
1.1 Deuterium atom cationD+ (g)[2H+]1532.2101534.123± 0.000kJ/mol2.01355319809 ±
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
1.0004761.1 CHBr2CH3 (g) → 2 C (g) + 4 H (g) + 2 Br (g) ΔrH°(0 K) = 605.17 ± 1.86 kcal/molRuscic G3B3
0.9982473.1 CH2O (g) → HCO (g) + H (g) ΔrH°(0 K) = 30328.5 ± 0.5 cm-1Terentis 1996
0.99674.9 H- (g) → H (g) ΔrH°(0 K) = 6083.064145 ± 0.000030 cm-1Drake 1999, Andersen 1999
0.9951919.2 [CH]+ (g) → C+ (g) + H (g) ΔrH°(0 K) = 32946.7 ± 2.2 cm-1Hechtfischer 2002, note unc
0.94272.1 [H2]- (g) → H (g) + H- (g) ΔrH°(0 K) = 8819.364 ± 100 cm-1Srivastava 2012, est unc
0.8954345.1 HFCO (g) → FCO (g) + H (g) ΔrH°(0 K) = 34950 ± 20 cm-1Maul 1999
0.8812098.5 HCCH (g) → [CCH]+ (g) + H (g) ΔrH°(0 K) = 17.3576 ± 0.0010 eVJarvis 1999, Weitzel 2001
0.807665.1 [HCl]+ (g) → H (g) + Cl+ (g) ΔrH°(0 K) = 37537.0 ± 0.5 cm-1Michel 2002, note HCl
0.8062557.1 CH3CH2CH3 (g) → [CH3CHCH3]+ (g) + H (g) ΔrH°(0 K) = 11.624 ± 0.002 eVStevens 2010
0.7761360.1 NH4 (g) → NH3 (g) + H (g) ΔrH°(0 K) = -0.130 ± 0.005 eVAue 1972
0.7051557.1 NH2OH (g, trans) → [H2NO]+ (g) + H (g) ΔrH°(0 K) = 12.39 ± 0.01 eVKutina 1982
0.6542093.1 HCCH (g) → CCH (g) + H (g) ΔrH°(0 K) = 46074 ± 8 cm-1Mordaunt 1994
0.6141698.1 HNNN (g) → H (g) + NNN (g) ΔrH°(0 K) = 30970 ± 50 cm-1Cook 1999
0.6092379.1 CH3OH (g) → [CH2OH]+ (g) + H (g) ΔrH°(0 K) = 11.6454 ± 0.0017 eVBorkar 2011
0.609156.3 H2O (g) → OH (g) + H (g) ΔrH°(0 K) = 41145.92 ± 0.12 cm-1Boyarkin 2013
0.6052124.1 CH3NH2 (g) → [CH2NH2]+ (g) + H (g) ΔrH°(0 K) = 10.228 ± 0.008 eVBodi 2006
0.6053204.5 O(CHCH) (g, singlet) → 2 C (g) + 2 H (g) + O (g) ΔrH°(0 K) = 437.28 ± 0.30 kcal/molKarton 2011
0.6021566.4 HNO (g) → H (g) + NO (g) ΔrH°(0 K) = 16450 ± 10 cm-1Dixon 1981, Dixon 1984, Dixon 1996
0.5543434.1 HNCO (g) → NCO (g) + H (g) ΔrH°(0 K) = 38370 ± 30 cm-1Zyrianov 1996
0.5251433.1 NH2NH2 (g) → [NH2NH]+ (g) + H (g) ΔrH°(0 K) = 11.112 ± 0.010 eVGibson 1985, AE corr, Ruscic 1991b
References (for your convenience, also available in RIS and BibTex format)
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. 1.122d of the Thermochemical Network, Argonne National Laboratory (2018); available at ATcT.anl.gov
4   B. Ruscic,
Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry.
J. Phys. Chem. A 119, 7810-7837 (2015) [DOI: 10.1021/acs.jpca.5b01346]
5   T. L. Nguyen, J. H. Baraban, B. Ruscic, and J. F. Stanton,
On the HCN – HNC Energy Difference.
J. Phys. Chem. A 119, 10929-10934 (2015) [DOI: 10.1021/acs.jpca.5b08406]
6   L. Cheng, J. Gauss, B. Ruscic, P. Armentrout, and J. Stanton,
Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for Twenty Molecules.
J. Chem. Theory Comput. 13, 1044-1056 (2017) [DOI: 10.1021/acs.jctc.6b00970]
7   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 [7]).
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.