Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

Hydride

Formula: H- (g)

CAS RN: 12184-88-2

ATcT ID: 12184-88-2*0

SMILES: [H-]

InChI: InChI=1S/H/q-1

InChIKey: KLGZELKXQMTEMM-UHFFFAOYSA-N

Hills Formula: H1-

2D Image:

Aliases: H-; Hydride; Hydride ion; Hydride anion; Hydride ion (1-); Hydrogen atom anion; Hydrogen atom ion (1-); Hydrogen anion; Hydrogen ion (1-); Atomic hydrogen anion; Atomic hydrogen ion (1-); Monohydrogen anion; Monohydrogen ion (1-); Protide

Relative Molecular Mass: 1.008489 ± 0.000070

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
143.264	145.228	± 0.000	kJ/mol

3D Image of H- (g)

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Top contributors to the provenance of Δ_fH° of H- (g)

The 2 contributors listed below account for 94.4% of the provenance of Δ_fH° 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
86.6	76.6	H- (g) → H (g)	Δ_rH°(0 K) = 6083.064145 ± 0.000030 cm-1	Drake 1999, Andersen 1999, Feller 2016
7.7	59.10	H2 (g) → 2 H (g)	Δ_rH°(0 K) = 36118.06962 ± 0.00074 cm-1	Liu 2012, note unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° 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	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
36.1	Hydrogen atom	H (g)	216.034	217.998	± 0.000	kJ/mol	1.007940 ± 0.000070	12385-13-6*0
11.8	Hydron	H+ (g)	1528.084	1530.047	± 0.000	kJ/mol	1.007391 ± 0.000070	12408-02-5*0
10.2	Dihydrogen cation	[H2]+ (g)	1488.364	1488.480	± 0.000	kJ/mol	2.01533 ± 0.00014	12184-90-6*0
6.1	Dihydrogen cation	[H2]+ (g, para)	1488.364	1488.480	± 0.000	kJ/mol	2.01533 ± 0.00014	12184-90-6*2
6.0	Deuterium hydride	HD (g)	0.328	0.319	± 0.000	kJ/mol	3.022042 ± 0.000070	13983-20-5*0
5.8	Dihydrogen	H2 (g, ortho)	1.417	0.019	± 0.000	kJ/mol	2.01588 ± 0.00014	1333-74-0*1
5.5	Deuterium hydride cation	[HD]+ (g)	1490.498	1490.587	± 0.000	kJ/mol	3.021493 ± 0.000070	12181-16-7*0
5.4	Dihydrogen cation	[H2]+ (g, ortho)	1489.060	1488.480	± 0.000	kJ/mol	2.01533 ± 0.00014	12184-90-6*1
4.5	Dihydrogen	H2 (g, para)	-0.000	-0.058	± 0.000	kJ/mol	2.01588 ± 0.00014	1333-74-0*2

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)	Δ_rH°(0 K) = 6083.064145 ± 0.000030 cm-1	Drake 1999, Andersen 1999, Feller 2016
0.942	74.1	[H2]- (g) → H (g) + H- (g)	Δ_rH°(0 K) = 8819.364 ± 100 cm-1	Srivastava 2012, est unc
0.635	8013.5	[HeH]- (g) → He (g) + H- (g)	Δ_rH°(0 K) = 0.72 ± 0.2 cm-1	Harris 2014, est unc
0.559	7861.1	CH3CH2NH2 (g) + H- (g) → [CH3CH2NH]- (g) + H2 (g)	Δ_rG°(296 K) = -2.56 ± 0.22 kcal/mol	MacKay 1976, note unc2
0.333	8039.1	[NeH]- (g) → Ne (g) + H- (g)	Δ_rH°(0 K) = 13.425 ± 5. cm-1	Vallet 2001, est unc
0.333	8039.2	[NeH]- (g) → Ne (g) + H- (g)	Δ_rH°(0 K) = 12. ± 5. cm-1	Robicheaux 1999, est unc
0.333	8039.3	[NeH]- (g) → Ne (g) + H- (g)	Δ_rH°(0 K) = 16.75 ± 5. cm-1	Harris 2014, est unc
0.249	2562.1	[CH3NH]- (g) + H2 (g) → H- (g) + CH3NH2 (g)	Δ_rG°(296 K) = -1.46 ± 0.29 kcal/mol	MacKay 1976, note unc2
0.158	8013.6	[HeH]- (g) → He (g) + H- (g)	Δ_rH°(0 K) = 0.757 ± 0.4 cm-1	Vallet 2001, est unc
0.101	8013.7	[HeH]- (g) → He (g) + H- (g)	Δ_rH°(0 K) = 0.531 ± 0.5 cm-1	Vallet 2001, est unc
0.057	1625.4	[NH2]- (g) + H2 (g) → H- (g) + NH3 (g)	Δ_rG°(296 K) = -1.916 ± 0.272 (×1.044) kcal/mol	Bohme 1973, MacKay 1976, note unc2
0.051	8013.8	[HeH]- (g) → He (g) + H- (g)	Δ_rH°(0 K) = 0.952 ± 0.7 cm-1	Li 1999, est unc
0.051	8013.9	[HeH]- (g) → He (g) + H- (g)	Δ_rH°(0 K) = 0.9 ± 0.7 cm-1	Robicheaux 1999, est unc
0.029	1625.2	[NH2]- (g) + H2 (g) → H- (g) + NH3 (g)	Δ_rG°(297 K) = -1.945 ± 0.400 kcal/mol	Bohme 1973, note unc2
0.015	380.1	[HOOO]- (g, gauche) → OOO (g) + H- (g)	Δ_rH°(0 K) = 99 ± 3 kcal/mol	Elliott 2003, est unc
0.004	2969.1	[HCO]- (g) → H- (g) + CO (g)	Δ_rH°(0 K) = 4.45 ± 1.50 kcal/mol	van Mourik 2000, est unc
0.002	6105.1	C6H6 (g) → [C6H5]+ (g) + H- (g)	Δ_rH°(298.15 K) = 1196 ± 16 kJ/mol	Nicolaides 1997, note unc4
0.002	76.3	H- (g) → H (g)	Δ_rH°(0 K) = 6083.06 ± 0.02 cm-1	Hotop 1985, Aashamar 1970, Hotop 1975
0.002	2363.1	CH3CH3 (g) → [CH3CH2]+ (g) + H- (g)	Δ_rH°(0 K) = 11.71 ± 0.06 eV	Chupka 1967
0.001	2611.1	CH2NH (g) → [HCNH]+ (g) + H- (g)	Δ_rH°(298.15 K) = 231.8 ± 2.5 (×3.513) kcal/mol	DeFrees 1978

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 21^st 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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
5		B. Ruscic and D. H. Bross, Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		B. Ruscic and D. H. Bross, Thermochemistry Computer Aided Chem. Eng. 45, 3-114 (2019) [DOI: 10.1016/B978-0-444-64087-1.00001-2]

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 [8,9]).
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.