Selected ATcT [1, 2] enthalpy of formation based on version 1.122o of the Thermochemical Network [3] This version of ATcT results was generated from an expansion of version 1.122h [4] to include the ionization energy of H2O2. [5].
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Species Name |
Formula |
Image |
ΔfH°(0 K) |
ΔfH°(298.15 K) |
Uncertainty |
Units |
Relative Molecular Mass |
ATcT ID |
Hydride | H- (g) | | 143.264 | 145.228 | ± 0.000 | kJ/mol | 1.008489 ± 0.000070 | 12184-88-2*0 |
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Representative Geometry of H- (g) |
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spin ON spin OFF |
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Top contributors to the provenance of ΔfH° of H- (g)The 5 contributors listed below account for 91.9% 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.
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Contribution (%) | TN ID | Reaction | Measured Quantity | Reference | 67.0 | 74.6 | H- (g) → H (g)  | ΔrH°(0 K) = 6083.064145 ± 0.000030 cm-1 | Drake 1999, Andersen 1999, Feller 2016 | 15.8 | 57.14 | H2 (g) → 2 H (g)  | ΔrH°(0 K) = 36118.0695 ± 0.0020 cm-1 | Piszczatowski 2009, note unc | 3.3 | 63.1 | H2 (g, para) → H2 (g)  | ΔrH°(0 K) = 0.0 ± 0.0 cm-1 | triv | 3.3 | 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 | 2.3 | 73.2 | H (g) → H+ (g)  | ΔrH°(0 K) = 109678.7717426 ± 0.0000020 cm-1 | Liu 2009, note unc |
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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.
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Correlation Coefficent (%) | Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass | ATcT ID | 57.2 | Hydrogen atom | H (g) | | 216.034 | 217.998 | ± 0.000 | kJ/mol | 1.007940 ± 0.000070 | 12385-13-6*0 | 36.5 | Hydron | H+ (g) | | 1528.084 | 1530.047 | ± 0.000 | kJ/mol | 1.007391 ± 0.000070 | 12408-02-5*0 | 34.0 | Dihydrogen cation | [H2]+ (g) | | 1488.364 | 1488.480 | ± 0.000 | kJ/mol | 2.01533 ± 0.00014 | 12184-90-6*0 | 26.6 | Dihydrogen cation | [H2]+ (g, para) | | 1488.364 | 1488.480 | ± 0.000 | kJ/mol | 2.01533 ± 0.00014 | 12184-90-6*2 | 23.4 | Dihydrogen | H2 (g, ortho) | | 1.417 | 0.019 | ± 0.000 | kJ/mol | 2.01588 ± 0.00014 | 1333-74-0*1 | 20.9 | Deuterium hydride cation | [HD]+ (g) | | 1490.498 | 1490.587 | ± 0.000 | kJ/mol | 3.021493 ± 0.000070 | 12181-16-7*0 | 20.5 | Deuterium hydride | HD (g) | | 0.328 | 0.319 | ± 0.000 | kJ/mol | 3.022042 ± 0.000070 | 13983-20-5*0 | 19.7 | Dihydrogen | H2 (g, para) | | -0.000 | -0.058 | ± 0.000 | kJ/mol | 2.01588 ± 0.00014 | 1333-74-0*2 | 16.9 | Dihydrogen cation | [H2]+ (g, ortho) | | 1489.060 | 1488.480 | ± 0.000 | kJ/mol | 2.01533 ± 0.00014 | 12184-90-6*1 | 1.2 | Helium hydride cation | [HeH]+ (g) | | 1350.148 | 1348.258 | ± 0.000 | kJ/mol | 5.009993 ± 0.000070 | 17009-49-3*0 |
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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.
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Influence Coefficient | TN ID | Reaction | Measured Quantity | Reference | 0.996 | 74.6 | H- (g) → H (g)  | ΔrH°(0 K) = 6083.064145 ± 0.000030 cm-1 | Drake 1999, Andersen 1999, Feller 2016 | 0.942 | 72.1 | [H2]- (g) → H (g) + H- (g)  | ΔrH°(0 K) = 8819.364 ± 100 cm-1 | Srivastava 2012, est unc | 0.252 | 2181.1 | [CH3NH]- (g) + H2 (g) → H- (g) + CH3NH2 (g)  | ΔrG°(296 K) = -1.46 ± 0.29 kcal/mol | MacKay 1976, note unc2 | 0.062 | 1404.4 | [NH2]- (g) + H2 (g) → H- (g) + NH3 (g)  | ΔrG°(296 K) = -1.916 ± 0.272 (×1.022) kcal/mol | Bohme 1973, MacKay 1976, note unc2 | 0.030 | 1404.2 | [NH2]- (g) + H2 (g) → H- (g) + NH3 (g)  | ΔrG°(297 K) = -1.945 ± 0.400 kcal/mol | Bohme 1973, note unc2 | 0.015 | 371.1 | [HOOO]- (g, gauche) → OOO (g) + H- (g)  | ΔrH°(0 K) = 99 ± 3 kcal/mol | Elliott 2003, est unc | 0.004 | 2550.1 | [HCO]- (g) → H- (g) + CO (g)  | ΔrH°(0 K) = 4.45 ± 1.50 kcal/mol | van Mourik 2000, est unc | 0.002 | 4988.1 | C6H6 (g) → [C6H5]+ (g) + H- (g)  | ΔrH°(298.15 K) = 1196 ± 16 kJ/mol | Nicolaides 1997, note unc4 | 0.002 | 2000.1 | CH3CH3 (g) → [CH3CH2]+ (g) + H- (g)  | ΔrH°(0 K) = 11.71 ± 0.06 eV | Chupka 1967 | 0.002 | 74.3 | H- (g) → H (g)  | ΔrH°(0 K) = 6083.06 ± 0.02 cm-1 | Hotop 1985, Aashamar 1970, Hotop 1975 | 0.001 | 2226.1 | CH2NH (g) → [HCNH]+ (g) + H- (g)  | ΔrH°(298.15 K) = 231.8 ± 2.5 (×3.513) kcal/mol | DeFrees 1978 | 0.001 | 74.2 | H- (g) → H (g)  | ΔrH°(0 K) = 6083.092 ± 0.01 (×2.828) cm-1 | Pekeris 1962, Pekeris 1958 | 0.000 | 1424.1 | [NH]- (g) → N (g) + H- (g)  | ΔrH°(0 K) = 67.1 ± 1.0 (×2.538) kcal/mol | Morosi 1999, Ruscic G3B3, note unc2 | 0.000 | 74.1 | H- (g) → H (g)  | ΔrH°(0 K) = 6082.99 ± 0.15 cm-1 | Lykke 1991 | 0.000 | 74.5 | H- (g) → H (g)  | ΔrH°(0 K) = 6083.0983 ± 0.2 cm-1 | Cafiero 2003, Kinghorn 1997, est unc | 0.000 | 76.3 | H2 (g) → H+ (g) + H- (g)  | ΔrH°(0 K) = 139714.8 ± 1.0 (×1.044) cm-1 | Shiell 2000 | 0.000 | 74.4 | H- (g) → H (g)  | ΔrH°(0 K) = 6082.8 ± 0.7 cm-1 | Harms 1997 | 0.000 | 76.4 | H2 (g) → H+ (g) + H- (g)  | ΔrH°(0 K) = 139712.6 ± 1.0 (×1.189) cm-1 | Dehmer 1975a | 0.000 | 76.1 | H2 (g) → H+ (g) + H- (g)  | ΔrH°(0 K) = 139714 ± 3 cm-1 | Pratt 1992 | 0.000 | 76.2 | H2 (g) → H+ (g) + H- (g)  | ΔrH°(0 K) = 139711 ± 3 cm-1 | Pratt 1992 |
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References
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1
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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]
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2
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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]
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3
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B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.122o of the Thermochemical Network (2020); available at ATcT.anl.gov |
4
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Y.-C. Chang, B. Xiong, D. H. Bross, B. Ruscic, and C. Y. Ng,
A Vacuum Ultraviolet laser Pulsed Field Ionization-Photoion Study of Methane (CH4): Determination of the Appearance Energy of Methylium From Methane with Unprecedented Precision and the Resulting Impact on the Bond Dissociation Energies of CH4 and CH4+.
Phys. Chem. Chem. Phys. 19, 9592-9605 (2017)
[DOI: 10.1039/c6cp08200a] (part of 2017 PCCP Hot Articles collection)
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5
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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)
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6
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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]
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Formula
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The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.
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Uncertainties
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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.
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Website Functionality Credits
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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/.
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Acknowledgement
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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.
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