Selected ATcT [1, 2] enthalpy of formation based on version 1.122q of the Thermochemical Network [3] This version of ATcT results was generated from an expansion of version 1.122p [4] to include an updated enthalpy of formation for oxalic acid. [5] and additional high-level computations on methyl peroxy radical [6].
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| Species Name |
Formula |
Image |
ΔfH°(0 K) |
ΔfH°(298.15 K) |
Uncertainty |
Units |
Relative
Molecular
Mass |
ATcT ID |
| Helium anion | He- (g, 1s.2s2 2S1/2) | ![[He-]](../images/1785.png) | 1868.43 | 1868.43 | ± 0.11 | kJ/mol | 4.0031506 ±
0.0000020 | 14452-58-5*2 |
| Representative Geometry of He- (g, 1s.2s2 2S1/2) |
| | | spin ON spin OFF | | | Top contributors to the provenance of ΔfH° of He- (g, 1s.2s2 2S1/2)The 1 contributors listed below account for 90.4% of the provenance of ΔfH° of He- (g, 1s.2s2 2S1/2).
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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| Most Influential reactions involving He- (g, 1s.2s2 2S1/2)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 | | 0.904 | 5592.1 | He- (g, 1s.2s2 2S1/2) → He (g) | ΔrH°(0 K) = -19.365 ± 0.001 eV | Gopalan 2003, note unc | | 0.036 | 5592.2 | He- (g, 1s.2s2 2S1/2) → He (g) | ΔrH°(0 K) = -19.366 ± 0.005 eV | Brunt 1977 | | 0.018 | 5592.3 | He- (g, 1s.2s2 2S1/2) → He (g) | ΔrH°(0 K) = -19.367 ± 0.007 eV | Brunt 1976, Brunt 1977, Brunt 1977a | | 0.011 | 5592.5 | He- (g, 1s.2s2 2S1/2) → He (g) | ΔrH°(0 K) = -19.367 ± 0.009 eV | Cvejanovic 1974 | | 0.011 | 5592.6 | He- (g, 1s.2s2 2S1/2) → He (g) | ΔrH°(0 K) = -19.361 ± 0.009 eV | Cvejanovic 1974a | | 0.009 | 5592.4 | He- (g, 1s.2s2 2S1/2) → He (g) | ΔrH°(0 K) = -19.369 ± 0.010 eV | Huetz 1975, Brunt 1977 | | 0.002 | 5592.10 | He- (g, 1s.2s2 2S1/2) → He (g) | ΔrH°(0 K) = -19.345 ± 0.01 (×2) eV | Mazeau 1973 | | 0.002 | 5592.12 | He- (g, 1s.2s2 2S1/2) → He (g) | ΔrH°(0 K) = -19.363 ± 0.02 eV | Temkin 1971, est unc | | 0.002 | 5592.7 | He- (g, 1s.2s2 2S1/2) → He (g) | ΔrH°(0 K) = -19.35 ± 0.02 eV | Golden 1974 | | 0.001 | 5592.8 | He- (g, 1s.2s2 2S1/2) → He (g) | ΔrH°(0 K) = -19.34 ± 0.02 (×1.269) eV | Sanche 1972 | | 0.000 | 5592.9 | He- (g, 1s.2s2 2S1/2) → He (g) | ΔrH°(0 K) = -19.33 ± 0.02 (×1.756) eV | Kisker 1972 | | 0.000 | 5592.11 | He- (g, 1s.2s2 2S1/2) → He (g) | ΔrH°(0 K) = -19.3 ± 0.1 eV | Schulz 1963 |
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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. 1.122q of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2021 [DOI: 10.17038/1821118]; available at ATcT.anl.gov |
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4
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D. Feller, D. H. Bross, and B. Ruscic,
Enthalpy of Formation of N2H4 (Hydrazine) Revisited.
J. Phys. Chem. A 121, 6187-6198 (2017)
[DOI: 10.1021/acs.jpca.7b06017]
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5
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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]
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6
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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]
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7
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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 [7]).
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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