Selected ATcT [1, 2] enthalpy of formation based on version 1.122b of the Thermochemical Network [3] This version of ATcT results was generated from an expansion of version 1.122 [4][5] to include the best possible isomerization of HCN and HNC [6].
|
Species Name |
Formula |
Image |
ΔfH°(0 K) |
ΔfH°(298.15 K) |
Uncertainty |
Units |
Relative Molecular Mass |
ATcT ID |
Hydrogen atom | H (g) | | 216.034 | 217.998 | ± 0.000 | kJ/mol | 1.007940 ± 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 90.2% 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 | 46.2 | 57.14 | H2 (g) → 2 H (g)  | ΔrH°(0 K) = 36118.0695 ± 0.0020 cm-1 | Piszczatowski 2009, note unc | 11.9 | 63.1 | H2 (g, para) → H2 (g)  | ΔrH°(0 K) = 0.0 ± 0.0 cm-1 | triv | 11.9 | 65.1 | H2 (g, ortho) → [H2]+ (g)  | ΔrH°(0 K) = 124299.00429 ± 0.00071 cm-1 | Liu 2009, note unc, Hannemann 2006, Osterwalder 2004, Karr 2008, Korobov 2006, Korobov 2006a, Korobov 2008 | 4.6 | 73.7 | H (g) → H+ (g)  | ΔrH°(0 K) = 109678.7717426 ± 0.0000020 cm-1 | Liu 2009, note unc | 4.6 | 73.2 | H (g) → H+ (g)  | ΔrH°(0 K) = 109678.771690 ± 0.000006 cm-1 | Erickson 1977, note std dev | 4.6 | 73.6 | H (g) → H+ (g)  | ΔrH°(0 K) = 109678.771671 ± 0.000010 cm-1 | Johnson 1985, note std dev | 2.8 | 77.2 | [H2]+ (g) → H (g) + H+ (g)  | ΔrH°(0 K) = 21379.3501 ± 0.002 cm-1 | Moss 1993b, Leach 1995, est unc | 1.8 | 57.9 | H2 (g) → 2 H (g)  | ΔrH°(0 K) = 36118.062 ± 0.010 cm-1 | Zhang 2004 | 1.5 | 78.9 | [H2]+ (g) → 2 H+ (g)  | ΔrH°(0 K) = 131058.121975 ± 0.000098 cm-1 | Liu 2009, note unc, Korobov 2006, Korobov 2006a, Korobov 2008 |
|
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 | 70.7 | Hydron | H+ (g) | | 1528.084 | 1530.047 | ± 0.000 | kJ/mol | 1.007391 ± 0.000070 | 12408-02-5*0 | 64.8 | Dihydrogen cation | [H2]+ (g) | | 1488.364 | 1488.480 | ± 0.000 | kJ/mol | 2.01533 ± 0.00014 | 12184-90-6*0 | 56.3 | Hydride | H- (g) | | 143.264 | 145.228 | ± 0.000 | kJ/mol | 1.008489 ± 0.000070 | 12184-88-2*0 | 44.4 | Dihydrogen | H2 (g, ortho) | | 1.417 | 0.019 | ± 0.000 | kJ/mol | 2.01588 ± 0.00014 | 1333-74-0*1 | 42.8 | Dihydrogen cation | [H2]+ (g, para) | | 1488.364 | 1488.480 | ± 0.000 | kJ/mol | 2.01533 ± 0.00014 | 12184-90-6*2 | 37.4 | Dihydrogen | H2 (g, para) | | -0.000 | -0.058 | ± 0.000 | kJ/mol | 2.01588 ± 0.00014 | 1333-74-0*2 | 32.0 | Dihydrogen cation | [H2]+ (g, ortho) | | 1489.060 | 1488.480 | ± 0.000 | kJ/mol | 2.01533 ± 0.00014 | 12184-90-6*1 | 21.3 | Deuterium hydride cation | [HD]+ (g) | | 1490.498 | 1490.587 | ± 0.000 | kJ/mol | 3.021493 ± 0.000070 | 12181-16-7*0 | 9.7 | Deuterium hydride | HD (g) | | 0.328 | 0.319 | ± 0.000 | kJ/mol | 3.022042 ± 0.000070 | 13983-20-5*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 | 1.000 | 4116.1 | CHBr2CH3 (g) → 2 C (g) + 4 H (g) + 2 Br (g)  | ΔrH°(0 K) = 605.17 ± 1.86 kcal/mol | Ruscic G3B3 | 0.998 | 2209.1 | H2CO (g) → HCO (g) + H (g)  | ΔrH°(0 K) = 30328.5 ± 0.5 cm-1 | Terentis 1996 | 0.996 | 74.9 | H- (g) → H (g)  | ΔrH°(0 K) = 6083.064145 ± 0.000030 cm-1 | Drake 1999, Andersen 1999 | 0.995 | 1707.2 | [CH]+ (g) → C+ (g) + H (g)  | ΔrH°(0 K) = 32946.7 ± 2.2 cm-1 | Hechtfischer 2002, note unc | 0.942 | 72.1 | [H2]- (g) → H (g) + H- (g)  | ΔrH°(0 K) = 8819.364 ± 100 cm-1 | Srivastava 2012, est unc | 0.890 | 3844.1 | HFCO (g) → FCO (g) + H (g)  | ΔrH°(0 K) = 34950 ± 20 cm-1 | Maul 1999 | 0.880 | 1884.5 | HCCH (g) → [C2H]+ (g) + H (g)  | ΔrH°(0 K) = 17.3576 ± 0.0010 eV | Jarvis 1999, Weitzel 2001 | 0.822 | 2293.1 | CH3CH2CH3 (g) → [CH3CHCH3]+ (g) + H (g)  | ΔrH°(0 K) = 11.624 ± 0.002 eV | Stevens 2010 | 0.807 | 604.1 | [HCl]+ (g) → H (g) + Cl+ (g)  | ΔrH°(0 K) = 37537.0 ± 0.5 cm-1 | Michel 2002, note HCl | 0.672 | 1348.2 | NH2OH (g, trans) → [H2NO]+ (g) + H (g)  | ΔrH°(0 K) = 12.39 ± 0.01 eV | Kutina 1982 | 0.653 | 1879.1 | HCCH (g) → C2H (g) + H (g)  | ΔrH°(0 K) = 46074 ± 8 cm-1 | Mordaunt 1994 | 0.625 | 1229.1 | H2NNH2 (g) → [N2H3]+ (g) + H (g)  | ΔrH°(0 K) = 11.112 ± 0.010 eV | Gibson 1985, AE corr, Ruscic 1991b | 0.619 | 2127.1 | CH3OH (g) → [CH2OH]+ (g) + H (g)  | ΔrH°(0 K) = 11.6454 ± 0.0017 eV | Borkar 2011 | 0.609 | 154.3 | H2O (g) → OH (g) + H (g)  | ΔrH°(0 K) = 41145.92 ± 0.12 cm-1 | Boyarkin 2013 | 0.606 | 1489.1 | HNNN (g) → H (g) + NNN (g)  | ΔrH°(0 K) = 30970 ± 50 cm-1 | Cook 1999 | 0.604 | 2911.5 | O(CHCH) (g, singlet) → 2 C (g) + 2 H (g) + O (g)  | ΔrH°(0 K) = 437.28 ± 0.30 kcal/mol | Karton 2011 | 0.601 | 1357.4 | HNO (g) → H (g) + NO (g)  | ΔrH°(0 K) = 16450 ± 10 cm-1 | Dixon 1981, Dixon 1984, Dixon 1996 | 0.554 | 3130.1 | HNCO (g) → NCO (g) + H (g)  | ΔrH°(0 K) = 38370 ± 30 cm-1 | Zyrianov 1996 | 0.505 | 3568.2 | CHFBr2 (g) → C (g) + 2 Br (g) + H (g) + F (g)  | ΔrH°(0 K) = 335.15 ± 1.84 kcal/mol | Ruscic G3 | 0.505 | 3573.2 | CHFClBr (g) → C (g) + H (g) + F (g) + Cl (g) + Br (g)  | ΔrH°(0 K) = 349.76 ± 1.84 kcal/mol | Ruscic G3 |
|
|
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. 1.122b of the Thermochemical Network (2016); 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
|
|
S. J. Klippenstein, L. B. Harding, and B. Ruscic,
Ab initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species.
J. Phys. Chem. A 121, 6580-6602 (2017)
[DOI: 10.1021/acs.jpca.7b05945]
|
6
|
|
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]
|
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.
|