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 |
Nitrogen atom cation | N+ (g) | | 1872.908 | 1875.689 | ± 0.024 | kJ/mol | 14.006191 ± 0.000070 | 14158-23-7*0 |
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Representative Geometry of N+ (g) |
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spin ON spin OFF |
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Top contributors to the provenance of ΔfH° of N+ (g)The 20 contributors listed below account only for 89.2% of the provenance of ΔfH° of N+ (g). A total of 24 contributors would be needed to account for 90% of the provenance.
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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Top 10 species with enthalpies of formation correlated to the ΔfH° of N+ (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 | 99.9 | Nitrogen atom | N (g) | | 470.580 | 472.442 | ± 0.024 | kJ/mol | 14.006740 ± 0.000070 | 17778-88-0*0 | 99.9 | Nitrogen atom | N (g, quartet) | | 470.580 | 472.442 | ± 0.024 | kJ/mol | 14.006740 ± 0.000070 | 17778-88-0*1 | 99.9 | Nitrogen atom | N (g, doublet) | | 700.555 | 702.458 | ± 0.024 | kJ/mol | 14.006740 ± 0.000070 | 17778-88-0*2 | 94.0 | Nitrogen atom dication | [N]+2 (g) | | 4728.994 | 4731.823 | ± 0.025 | kJ/mol | 14.005643 ± 0.000070 | 17439-59-7*0 | 32.4 | Nitric oxide | NO (g) | | 90.642 | 91.145 | ± 0.067 | kJ/mol | 30.00614 ± 0.00031 | 10102-43-9*0 | 32.3 | Nitrosyl ion | [NO]+ (g) | | 984.509 | 984.504 | ± 0.067 | kJ/mol | 30.00559 ± 0.00031 | 14452-93-8*0 | 32.3 | Nitrogen dioxide | ONO (g) | | 36.881 | 34.074 | ± 0.067 | kJ/mol | 46.00554 ± 0.00060 | 10102-44-0*0 | 31.5 | Dinitrogen tetraoxide | O2NNO2 (g) | | 20.20 | 10.91 | ± 0.14 | kJ/mol | 92.0111 ± 0.0012 | 10544-72-6*0 | 31.3 | Nitrosyl chloride | ClNO (g) | | 54.476 | 52.574 | ± 0.069 | kJ/mol | 65.45884 ± 0.00095 | 2696-92-6*0 | 30.6 | Dioxohydrazine | ONNO (g, cis) | | 172.94 | 171.17 | ± 0.14 | kJ/mol | 60.01228 ± 0.00062 | 16824-89-8*2 |
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Most Influential reactions involving N+ (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 | 0.999 | 1194.1 | N+ (g) → [N]+2 (g)  | ΔrH°(0 K) = 238750.2 ± 0.7 cm-1 | NIST Atomic Web, Biemont 1999 | 0.658 | 1192.1 | N (g) → N+ (g)  | ΔrH°(0 K) = 117225.4 ± 0.1 cm-1 | McConkey 1968, Moore 1970 | 0.286 | 1204.3 | N2 (g) → N+ (g) + N (g)  | ΔrH°(0 K) = 24.2880 ± 0.0009 eV | Tang 2005 | 0.232 | 1204.1 | N2 (g) → N+ (g) + N (g)  | ΔrH°(0 K) = 24.2888 ± 0.0010 eV | Tang 2005 | 0.232 | 1204.2 | N2 (g) → N+ (g) + N (g)  | ΔrH°(0 K) = 24.2883 ± 0.0010 eV | Tang 2005 | 0.168 | 1192.4 | N (g) → N+ (g)  | ΔrH°(0 K) = 117225.66 ± 0.11 (×1.795) cm-1 | Eriksson 1986, de Beer 1992, est unc | 0.073 | 1192.3 | N (g) → N+ (g)  | ΔrH°(0 K) = 117225.7 ± 0.3 cm-1 | Eriksson 1971 | 0.073 | 1192.5 | N (g) → N+ (g)  | ΔrH°(0 K) = 117225.4 ± 0.3 cm-1 | Biemont 1999 | 0.026 | 1192.2 | N (g) → N+ (g)  | ΔrH°(0 K) = 117225.35 ± 0.5 cm-1 | McConkey 1968 | 0.025 | 1475.5 | N+ (g) + H2 (g) → [NH]+ (g) + H (g)  | ΔrH°(0 K) = 0.016 ± 0.015 eV | Tarroni 1997, Tosi 1994, est unc | 0.017 | 1217.2 | [NNN]+ (g) + [CO]+ (g) + O+ (g) → [CO2]+ (g) + [N2]+ (g) + N+ (g)  | ΔrH°(0 K) = -1.70 ± 1.60 kcal/mol | Ruscic G4 | 0.017 | 1217.3 | [NNN]+ (g) + [CO]+ (g) + O+ (g) → [CO2]+ (g) + [N2]+ (g) + N+ (g)  | ΔrH°(0 K) = -2.15 ± 1.60 kcal/mol | Ruscic CBS-n | 0.017 | 1217.4 | [NNN]+ (g) + [CO]+ (g) + O+ (g) → [CO2]+ (g) + [N2]+ (g) + N+ (g)  | ΔrH°(0 K) = 0.11 ± 1.50 (×1.067) kcal/mol | Ruscic W1RO | 0.015 | 1217.1 | [NNN]+ (g) + [CO]+ (g) + O+ (g) → [CO2]+ (g) + [N2]+ (g) + N+ (g)  | ΔrH°(0 K) = -1.49 ± 1.72 kcal/mol | Ruscic G3X | 0.009 | 1475.1 | N+ (g) + H2 (g) → [NH]+ (g) + H (g)  | ΔrH°(0 K) = 0.033 ± 0.024 eV | Ervin 1987 | 0.009 | 1475.2 | N+ (g) + H2 (g) → [NH]+ (g) + H (g)  | ΔrH°(0 K) = 0.046 ± 0.016 (×1.509) eV | Ervin 1987, Adams 1985 | 0.007 | 1469.1 | [NH]+ (g) → N+ (g) + H (g)  | ΔrH°(0 K) = 102.99 ± 0.63 kcal/mol | Galek 2006 | 0.006 | 1475.3 | N+ (g) + H2 (g) → [NH]+ (g) + H (g)  | ΔrH°(0 K) = 0.022 ± 0.03 eV | Ervin 1987, Marquette 1985, est unc | 0.006 | 1475.4 | N+ (g) + H2 (g) → [NH]+ (g) + H (g)  | ΔrH°(0 K) = 0.0185 ± 0.03 eV | Ervin 1987, Luine 1985, est unc | 0.003 | 1219.1 | [NNN]+ (g) → N+ (g) + N2 (g)  | ΔrH°(0 K) = 3.74 ± 0.16 eV | Haynes 1995, note unc2 |
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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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