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 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 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 | 46.5 | 59.14 | H2 (g) → 2 H (g)  | ΔrH°(0 K) = 36118.0695 ± 0.0020 cm-1 | Piszczatowski 2009, note unc | 11.7 | 65.1 | H2 (g, para) → H2 (g)  | ΔrH°(0 K) = 0.0 ± 0.0 cm-1 | triv | 8.4 | 75.1 | H (g) → H+ (g)  | ΔrH°(0 K) = 109678.77174307 ± 0.00000020 cm-1 | Mohr 2016, Sprecher 2010, note unc | 8.4 | 75.2 | H (g) → H+ (g)  | ΔrH°(0 K) = 109678.7717426 ± 0.0000020 cm-1 | Liu 2009, note unc | 6.0 | 67.1 | 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 | 3.4 | 79.2 | [H2]+ (g) → H (g) + H+ (g)  | ΔrH°(0 K) = 21379.3501 ± 0.002 cm-1 | Moss 1993b, Leach 1995, est unc | 1.8 | 59.9 | H2 (g) → 2 H (g)  | ΔrH°(0 K) = 36118.062 ± 0.010 cm-1 | Zhang 2004 | 1.2 | 66.7 | H2 (g, para) → H2 (g, ortho)  | ΔrH°(0 K) = 118.486837 ± 0.000222 cm-1 | Jennings 1987, note unc | 1.2 | 66.8 | H2 (g, para) → H2 (g, ortho)  | ΔrH°(0 K) = 118.48680 ± 0.00022 cm-1 | Piszczatowski 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 | Hydron | H+ (g) | | 1528.084 | 1530.047 | ± 0.000 | kJ/mol | 1.007391 ± 0.000070 | 12408-02-5*0 | 58.6 | Dihydrogen cation | [H2]+ (g) | | 1488.364 | 1488.480 | ± 0.000 | kJ/mol | 2.01533 ± 0.00014 | 12184-90-6*0 | 56.4 | Hydride | H- (g) | | 143.264 | 145.228 | ± 0.000 | kJ/mol | 1.008489 ± 0.000070 | 12184-88-2*0 | 45.8 | Dihydrogen cation | [H2]+ (g, para) | | 1488.364 | 1488.480 | ± 0.000 | kJ/mol | 2.01533 ± 0.00014 | 12184-90-6*2 | 44.1 | Dihydrogen | H2 (g, ortho) | | 1.417 | 0.019 | ± 0.000 | kJ/mol | 2.01588 ± 0.00014 | 1333-74-0*1 | 42.1 | Dihydrogen cation | [H2]+ (g, ortho) | | 1489.060 | 1488.480 | ± 0.000 | kJ/mol | 2.01533 ± 0.00014 | 12184-90-6*1 | 37.1 | Dihydrogen | H2 (g, para) | | -0.000 | -0.058 | ± 0.000 | kJ/mol | 2.01588 ± 0.00014 | 1333-74-0*2 | 34.6 | Deuterium hydride cation | [HD]+ (g) | | 1490.498 | 1490.587 | ± 0.000 | kJ/mol | 3.021493 ± 0.000070 | 12181-16-7*0 | 34.3 | Deuterium hydride | HD (g) | | 0.328 | 0.319 | ± 0.000 | kJ/mol | 3.022042 ± 0.000070 | 13983-20-5*0 | 2.0 | Deuterium atom cation | D+ (g) | | 1532.210 | 1534.123 | ± 0.000 | kJ/mol | 2.01355319809 ± 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 | 0.996 | 76.6 | H- (g) → H (g)  | ΔrH°(0 K) = 6083.064145 ± 0.000030 cm-1 | Drake 1999, Andersen 1999, Feller 2016 | 0.994 | 2011.2 | [CH]+ (g) → C+ (g) + H (g)  | ΔrH°(0 K) = 32946.7 ± 2.2 cm-1 | Hechtfischer 2002, note unc | 0.959 | 1958.1 | CH4 (g) → [CH3]+ (g) + H (g)  | ΔrH°(0 K) = 14.32271 ± 0.00013 eV | Chang 2017 | 0.942 | 74.1 | [H2]- (g) → H (g) + H- (g)  | ΔrH°(0 K) = 8819.364 ± 100 cm-1 | Srivastava 2012, est unc | 0.889 | 5117.1 | CHFO (g) → FCO (g) + H (g)  | ΔrH°(0 K) = 34950 ± 20 cm-1 | Maul 1999 | 0.872 | 2205.5 | HCCH (g) → [CCH]+ (g) + H (g)  | ΔrH°(0 K) = 17.3576 ± 0.0010 eV | Jarvis 1999, Weitzel 2001 | 0.807 | 680.1 | [HCl]+ (g) → H (g) + Cl+ (g)  | ΔrH°(0 K) = 37537.0 ± 0.5 cm-1 | Michel 2002, note HCl | 0.805 | 2760.1 | CH3CH2CH3 (g) → [CH3CHCH3]+ (g) + H (g)  | ΔrH°(0 K) = 11.624 ± 0.002 eV | Stevens 2010 | 0.776 | 1402.1 | NH4 (g) → NH3 (g) + H (g)  | ΔrH°(0 K) = -0.130 ± 0.005 eV | Aue 1972 | 0.678 | 2012.1 | [CH]- (g) → C- (g) + H (g)  | ΔrH°(0 K) = 78.83 ± 0.06 kcal/mol | Feller 2016, note unc2 | 0.642 | 2200.1 | HCCH (g) → CCH (g) + H (g)  | ΔrH°(0 K) = 46074 ± 8 cm-1 | Mordaunt 1994 | 0.614 | 1614.1 | NH2OH (g, trans) → [NH2O]+ (g) + H (g)  | ΔrH°(0 K) = 12.39 ± 0.01 eV | Kutina 1982 | 0.610 | 2535.1 | CH3OH (g) → [CH2OH]+ (g) + H (g)  | ΔrH°(0 K) = 11.6454 ± 0.0017 eV | Borkar 2011 | 0.609 | 158.3 | H2O (g) → OH (g) + H (g)  | ΔrH°(0 K) = 41145.92 ± 0.12 cm-1 | Boyarkin 2013 | 0.605 | 1763.1 | HNNN (g) → H (g) + NNN (g)  | ΔrH°(0 K) = 30970 ± 50 cm-1 | Cook 1999 | 0.604 | 2235.1 | CH3NH2 (g) → [CH2NH2]+ (g) + H (g)  | ΔrH°(0 K) = 10.228 ± 0.008 eV | Bodi 2006 | 0.598 | 1624.4 | HNO (g) → H (g) + NO (g)  | ΔrH°(0 K) = 16450 ± 10 cm-1 | Dixon 1981, Dixon 1984, Dixon 1996 | 0.551 | 2632.2 | CH2O (g) → HCO (g) + H (g)  | ΔrH°(0 K) = 30327.6 ± 0.9 cm-1 | Terentis 1998 | 0.536 | 4835.4 | CHFBr2 (g) → C (g) + 2 Br (g) + H (g) + F (g)  | ΔrH°(0 K) = 333.53 ± 1.60 kcal/mol | Ruscic G4 | 0.536 | 4812.4 | CH2FBr (g) → C (g) + 2 H (g) + F (g) + Br (g)  | ΔrH°(0 K) = 366.51 ± 1.60 kcal/mol | Ruscic 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, Argonne National Laboratory, Lemont, Illinois 2021 [DOI: 10.17038/CSE/1822363]; 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]
|
|