Selected ATcT [1, 2] enthalpy of formation based on version 1.122x of the Thermochemical Network [3]This version of ATcT results was generated from an expansion of version 1.122v [4] to include species relevant to the study of bond dissociation enthalpies of representative aromatic aldehydes [5].
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Species Name |
Formula |
Image |
ΔfH°(0 K) |
ΔfH°(298.15 K) |
Uncertainty |
Units |
Relative Molecular Mass |
ATcT ID |
Dihydrogen cation | [H2]+ (g) | | 1488.364 | 1488.480 | ± 0.000 | kJ/mol | 2.01533 ± 0.00014 | 12184-90-6*0 |
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Representative Geometry of [H2]+ (g) |
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spin ON spin OFF |
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Top contributors to the provenance of ΔfH° of [H2]+ (g)The 9 contributors listed below account for 91.1% of the provenance of ΔfH° of [H2]+ (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 | 52.6 | 63.13 | H2 (g) → [H2]+ (g)  | ΔrH°(0 K) = 124417.49113 ± 0.00074 cm-1 | Liu 2012, note unc | 12.5 | 65.1 | H2 (g, para) → H2 (g)  | ΔrH°(0 K) = 0.0 ± 0.0 cm-1 | triv | 6.4 | 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 | 4.9 | 75.1 | H (g) → H+ (g)  | ΔrH°(0 K) = 109678.77174307 ± 0.00000020 cm-1 | Mohr 2016, Sprecher 2010, note unc | 4.9 | 75.2 | H (g) → H+ (g)  | ΔrH°(0 K) = 109678.7717426 ± 0.0000020 cm-1 | Liu 2009, note unc | 4.7 | 59.10 | H2 (g) → 2 H (g)  | ΔrH°(0 K) = 36118.06962 ± 0.00074 cm-1 | Liu 2012, note unc | 2.0 | 79.2 | [H2]+ (g) → H (g) + H+ (g)  | ΔrH°(0 K) = 21379.3501 ± 0.002 cm-1 | Moss 1993b, Leach 1995, est unc | 1.3 | 66.7 | H2 (g, para) → H2 (g, ortho)  | ΔrH°(0 K) = 118.486837 ± 0.000222 cm-1 | Jennings 1987, note unc | 1.3 | 66.8 | H2 (g, para) → H2 (g, ortho)  | ΔrH°(0 K) = 118.48680 ± 0.00022 cm-1 | Piszczatowski 2009, note unc |
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Top 10 species with enthalpies of formation correlated to the ΔfH° of [H2]+ (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 | 78.9 | Hydron | H+ (g) | | 1528.084 | 1530.047 | ± 0.000 | kJ/mol | 1.007391 ± 0.000070 | 12408-02-5*0 | 60.5 | Dihydrogen cation | [H2]+ (g, para) | | 1488.364 | 1488.480 | ± 0.000 | kJ/mol | 2.01533 ± 0.00014 | 12184-90-6*2 | 56.9 | Dihydrogen | H2 (g, ortho) | | 1.417 | 0.019 | ± 0.000 | kJ/mol | 2.01588 ± 0.00014 | 1333-74-0*1 | 53.0 | Dihydrogen cation | [H2]+ (g, ortho) | | 1489.060 | 1488.480 | ± 0.000 | kJ/mol | 2.01533 ± 0.00014 | 12184-90-6*1 | 44.4 | Dihydrogen | H2 (g, para) | | -0.000 | -0.058 | ± 0.000 | kJ/mol | 2.01588 ± 0.00014 | 1333-74-0*2 | 28.2 | Hydrogen atom | H (g) | | 216.034 | 217.998 | ± 0.000 | kJ/mol | 1.007940 ± 0.000070 | 12385-13-6*0 | 24.2 | Deuterium hydride cation | [HD]+ (g) | | 1490.498 | 1490.587 | ± 0.000 | kJ/mol | 3.021493 ± 0.000070 | 12181-16-7*0 | 18.4 | Deuterium hydride | HD (g) | | 0.328 | 0.319 | ± 0.000 | kJ/mol | 3.022042 ± 0.000070 | 13983-20-5*0 | 10.2 | Hydride | H- (g) | | 143.264 | 145.228 | ± 0.000 | kJ/mol | 1.008489 ± 0.000070 | 12184-88-2*0 | 1.6 | 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 [H2]+ (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 | 0.684 | 70.1 | [H2]+ (g, para) → [H2]+ (g)  | ΔrH°(0 K) = 0. ± 0. cm-1 | Moss 1993b | 0.532 | 7476.1 | [HeHH]+ (g) → He (g) + [H2]+ (g)  | ΔrH°(0 K) = 1775.42 ± 50 cm-1 | De Fazio 2012, Papp 2017, Papp 2018, est unc | 0.529 | 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 | 0.526 | 63.13 | H2 (g) → [H2]+ (g)  | ΔrH°(0 K) = 124417.49113 ± 0.00074 cm-1 | Liu 2012, note unc | 0.269 | 80.9 | [H2]+ (g) → 2 H+ (g)  | ΔrH°(0 K) = 131058.121975 ± 0.000098 cm-1 | Liu 2009, note unc, Korobov 2006, Korobov 2006a, Korobov 2008 | 0.269 | 80.10 | [H2]+ (g) → 2 H+ (g)  | ΔrH°(0 K) = 131058.1219937 ± 0.0000012 cm-1 | Korobov 2017, note unc | 0.133 | 7476.6 | [HeHH]+ (g) → He (g) + [H2]+ (g)  | ΔrH°(0 K) = 1763.6 ± 100 cm-1 | Kraemer 2002, Mrugala 2005, est unc | 0.133 | 7476.2 | [HeHH]+ (g) → He (g) + [H2]+ (g)  | ΔrH°(0 K) = 1763.6 ± 100 cm-1 | Sindelka 2003, est unc | 0.079 | 79.2 | [H2]+ (g) → H (g) + H+ (g)  | ΔrH°(0 K) = 21379.3501 ± 0.002 cm-1 | Moss 1993b, Leach 1995, est unc | 0.067 | 80.6 | [H2]+ (g) → 2 H+ (g)  | ΔrH°(0 K) = 131058.1237 ± 0.002 cm-1 | Taylor 1999a, Moss 1993b, Howells 1990, est unc | 0.067 | 80.5 | [H2]+ (g) → 2 H+ (g)  | ΔrH°(0 K) = 131058.1237 ± 0.002 cm-1 | Gremaud 1998, Moss 1993b, Howells 1990, est unc | 0.067 | 80.3 | [H2]+ (g) → 2 H+ (g)  | ΔrH°(0 K) = 131058.1237 ± 0.002 cm-1 | Bishop 1985, Moss 1993b, Howells 1990, est unc | 0.067 | 80.4 | [H2]+ (g) → 2 H+ (g)  | ΔrH°(0 K) = 131058.1216 ± 0.002 cm-1 | Frolov 1995, Moss 1993b, Howells 1990, est unc | 0.067 | 80.7 | [H2]+ (g) → 2 H+ (g)  | ΔrH°(0 K) = 131058.1237 ± 0.002 cm-1 | Hijikata 2009, Moss 1993b, Howells 1990, est unc | 0.059 | 7476.4 | [HeHH]+ (g) → He (g) + [H2]+ (g)  | ΔrH°(0 K) = 1793 ± 150 cm-1 | McLaughlin 1979, Meuwly 1999, est unc | 0.059 | 7476.3 | [HeHH]+ (g) → He (g) + [H2]+ (g)  | ΔrH°(0 K) = 1754.3 ± 150 cm-1 | Meuwly 1999, est unc | 0.033 | 7476.5 | [HeHH]+ (g) → He (g) + [H2]+ (g)  | ΔrH°(0 K) = 1710.5 ± 200 cm-1 | Spirko 1995, Meuwly 1999, est unc | 0.010 | 1566.8 | HNNH (g, trans) → [H2]+ (g) + N2 (g)  | ΔrH°(0 K) = 13.304 ± 0.040 eV | Ruscic W1RO | 0.010 | 80.1 | [H2]+ (g) → 2 H+ (g)  | ΔrH°(0 K) = 131058.121 ± 0.005 cm-1 | Wolniewicz 1991 | 0.005 | 63.12 | H2 (g) → [H2]+ (g)  | ΔrH°(0 K) = 124417.488 ± 0.010 cm-1 | Meisners 1994, Jungen 1990, de Lange 2002 |
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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. 1.122x of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885922]
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4
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D. P. Zaleski, R. Sivaramakrishnan, H. R. Weller, N. A Seifert, D. H. Bross, B. Ruscic, K. B. Moore III, S. N. Elliott, A. V. Copan, L. B. Harding, S. J. Klippenstein, R. W. Field, and K. Prozument,
Substitution Reactions in the Pyrolysis of Acetone Revealed through a Modeling, Experiment, Theory Paradigm.
J. Am. Chem. Soc. 143, 3124-3152 (2021)
[DOI: 10.1021/jacs.0c11677]
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5
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Y. Ren, L. Zhou, A. Mellouki, V. Daƫle, 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]
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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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7
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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]
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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 [6,7]).
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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