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

This version of ATcT results was generated from an expansion of version 1.122q [4, 5] to include a non-rigid rotor anharmonic oscillator (NRRAO) partition function for hydroxymethyl. [6], as well as data on 42 additional species, some of which are related to soot formation mechanisms.

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 9 contributors listed below account for 89.1% 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
46.559.14 H2 (g) → 2 H (g) ΔrH°(0 K) = 36118.0695 ± 0.0020 cm-1Piszczatowski 2009, note unc
11.765.1 H2 (g, para) → H2 (g) ΔrH°(0 K) = 0.0 ± 0.0 cm-1triv
8.475.1 H (g) → H+ (g) ΔrH°(0 K) = 109678.77174307 ± 0.00000020 cm-1Mohr 2016, Sprecher 2010, note unc
8.475.2 H (g) → H+ (g) ΔrH°(0 K) = 109678.7717426 ± 0.0000020 cm-1Liu 2009, note unc
6.067.1 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
3.479.2 [H2]+ (g) → H (g) H+ (g) ΔrH°(0 K) = 21379.3501 ± 0.002 cm-1Moss 1993b, Leach 1995, est unc
1.859.9 H2 (g) → 2 H (g) ΔrH°(0 K) = 36118.062 ± 0.010 cm-1Zhang 2004
1.266.7 H2 (g, para) → H2 (g, ortho) ΔrH°(0 K) = 118.486837 ± 0.000222 cm-1Jennings 1987, note unc
1.266.8 H2 (g, para) → H2 (g, ortho) ΔrH°(0 K) = 118.48680 ± 0.00022 cm-1Piszczatowski 2009, note unc

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
62.0 HydronH+ (g)[H+]1528.0841530.047± 0.000kJ/mol1.007391 ±
0.000070
12408-02-5*0
58.6 Dihydrogen cation[H2]+ (g)[H][H+]1488.3641488.480± 0.000kJ/mol2.01533 ±
0.00014
12184-90-6*0
56.4 HydrideH- (g)[H-]143.264145.228± 0.000kJ/mol1.008489 ±
0.000070
12184-88-2*0
45.8 Dihydrogen cation[H2]+ (g, para)[H][H+]1488.3641488.480± 0.000kJ/mol2.01533 ±
0.00014
12184-90-6*2
44.1 DihydrogenH2 (g, ortho)[H][H]1.4170.019± 0.000kJ/mol2.01588 ±
0.00014
1333-74-0*1
42.1 Dihydrogen cation[H2]+ (g, ortho)[H][H+]1489.0601488.480± 0.000kJ/mol2.01533 ±
0.00014
12184-90-6*1
37.1 DihydrogenH2 (g, para)[H][H]-0.000-0.058± 0.000kJ/mol2.01588 ±
0.00014
1333-74-0*2
34.6 Deuterium hydride cation[HD]+ (g)[H][2H+]1490.4981490.587± 0.000kJ/mol3.021493 ±
0.000070
12181-16-7*0
34.3 Deuterium hydrideHD (g)[H][2H]0.3280.319± 0.000kJ/mol3.022042 ±
0.000070
13983-20-5*0
2.0 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
0.99676.6 H- (g) → H (g) ΔrH°(0 K) = 6083.064145 ± 0.000030 cm-1Drake 1999, Andersen 1999, Feller 2016
0.9942011.2 [CH]+ (g) → C+ (g) H (g) ΔrH°(0 K) = 32946.7 ± 2.2 cm-1Hechtfischer 2002, note unc
0.9591958.1 CH4 (g) → [CH3]+ (g) H (g) ΔrH°(0 K) = 14.32271 ± 0.00013 eVChang 2017
0.94274.1 [H2]- (g) → H (g) H- (g) ΔrH°(0 K) = 8819.364 ± 100 cm-1Srivastava 2012, est unc
0.8895117.1 CHFO (g) → FCO (g) H (g) ΔrH°(0 K) = 34950 ± 20 cm-1Maul 1999
0.8722205.5 HCCH (g) → [CCH]+ (g) H (g) ΔrH°(0 K) = 17.3576 ± 0.0010 eVJarvis 1999, Weitzel 2001
0.807680.1 [HCl]+ (g) → H (g) Cl+ (g) ΔrH°(0 K) = 37537.0 ± 0.5 cm-1Michel 2002, note HCl
0.8052760.1 CH3CH2CH3 (g) → [CH3CHCH3]+ (g) H (g) ΔrH°(0 K) = 11.624 ± 0.002 eVStevens 2010
0.7761402.1 NH4 (g) → NH3 (g) H (g) ΔrH°(0 K) = -0.130 ± 0.005 eVAue 1972
0.6782012.1 [CH]- (g) → C- (g) H (g) ΔrH°(0 K) = 78.83 ± 0.06 kcal/molFeller 2016, note unc2
0.6422200.1 HCCH (g) → CCH (g) H (g) ΔrH°(0 K) = 46074 ± 8 cm-1Mordaunt 1994
0.6141614.1 NH2OH (g, trans) → [NH2O]+ (g) H (g) ΔrH°(0 K) = 12.39 ± 0.01 eVKutina 1982
0.6102535.1 CH3OH (g) → [CH2OH]+ (g) H (g) ΔrH°(0 K) = 11.6454 ± 0.0017 eVBorkar 2011
0.609158.3 H2O (g) → OH (g) H (g) ΔrH°(0 K) = 41145.92 ± 0.12 cm-1Boyarkin 2013
0.6051763.1 HNNN (g) → H (g) NNN (g) ΔrH°(0 K) = 30970 ± 50 cm-1Cook 1999
0.6042235.1 CH3NH2 (g) → [CH2NH2]+ (g) H (g) ΔrH°(0 K) = 10.228 ± 0.008 eVBodi 2006
0.5981624.4 HNO (g) → H (g) NO (g) ΔrH°(0 K) = 16450 ± 10 cm-1Dixon 1981, Dixon 1984, Dixon 1996
0.5512632.2 CH2O (g) → HCO (g) H (g) ΔrH°(0 K) = 30327.6 ± 0.9 cm-1Terentis 1998
0.5364835.4 CHFBr2 (g) → C (g) + 2 Br (g) H (g) F (g) ΔrH°(0 K) = 333.53 ± 1.60 kcal/molRuscic G4
0.5364812.4 CH2FBr (g) → C (g) + 2 H (g) F (g) Br (g) ΔrH°(0 K) = 366.51 ± 1.60 kcal/molRuscic G4


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. 1.122r of the Thermochemical Network (2021); available at ATcT.anl.gov
4   D. Feller, D. H. Bross, and B. Ruscic,
Enthalpy of Formation of C2H2O4 (Oxalic Acid) from High-Level Calculations and the Active Thermochemical Tables Approach.
J. Phys. Chem. A 123, 3481-3496 (2019) [DOI: 10.1021/acs.jpca.8b12329]
5   B. K. Welch, R. Dawes, D. H. Bross, and B. Ruscic,
An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families.
J. Phys. Chem. A 123, 5673-5682 (2019) [DOI: 10.1021/acs.jpca.8b12329]
6   D. H. Bross, H.-G. Yu, L. B. Harding, and B. Ruscic,
Active Thermochemical Tables: The Partition Function of Hydroxymethyl (CH2OH) Revisited.
J. Phys. Chem. A 123, 4212-4231 (2019) [DOI: 10.1021/acs.jpca.9b02295]
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 [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.