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].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
Nitrogen atomN (g)[N]470.580472.442± 0.024kJ/mol14.006740 ±
0.000070		17778-88-0*0

Representative Geometry of N (g)

spin ON           spin OFF
          

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.

Contribution
(%)		TN
ID		 Reaction Measured Quantity Reference
28.61204.3 N2 (g) → N+ (g) + N (g) ΔrH°(0 K) = 24.2880 ± 0.0009 eVTang 2005
23.21204.2 N2 (g) → N+ (g) + N (g) ΔrH°(0 K) = 24.2883 ± 0.0010 eVTang 2005
23.21204.1 N2 (g) → N+ (g) + N (g) ΔrH°(0 K) = 24.2888 ± 0.0010 eVTang 2005
4.61180.11 N2 (g) → 2 N (g) ΔrH°(0 K) = 78678.6 ± 18.0 cm-1Roncin 1984, note N2
2.91180.10 N2 (g) → 2 N (g) ΔrH°(0 K) = 78656.6 ± 22.7 cm-1Roncin 1984, note N2
0.81180.2 N2 (g) → 2 N (g) ΔrH°(0 K) = 78716 ± 40 (×1.044) cm-1Carroll 1965, note N2
0.61183.7 N2 (g) → 2 N (g) ΔrH°(0 K) = 941.56 ± 0.56 kJ/molHarding 2008
0.61180.1 N2 (g) → 2 N (g) ΔrH°(0 K) = 78715 ± 50 cm-1Buttenbender 1935, Gaydon 1968, note N2, as quoted by CODATA Key Vals
0.51182.10 N2 (g) → 2 N (g) ΔrH°(0 K) = 225.01 ± 0.15 kcal/molKarton 2007a
0.41183.5 N2 (g) → 2 N (g) ΔrH°(0 K) = 941.74 ± 0.70 kJ/molHarding 2008
0.41183.4 N2 (g) → 2 N (g) ΔrH°(0 K) = 941.61 ± 0.70 kJ/molBomble 2006
0.31183.6 N2 (g) → 2 N (g) ΔrH°(0 K) = 941.09 ± 0.74 kJ/molHarding 2008
0.31183.1 N2 (g) → 2 N (g) ΔrH°(0 K) = 941.07 ± 0.75 kJ/molTajti 2004, est unc
0.31183.3 N2 (g) → 2 N (g) ΔrH°(0 K) = 941.14 ± 0.75 kJ/molBomble 2006
0.31183.2 N2 (g) → 2 N (g) ΔrH°(0 K) = 941.78 ± 0.80 kJ/molBomble 2006
0.31184.1 N2 (g) → 2 N (g) ΔrH°(0 K) = 225.0 ± 0.2 kcal/molFeller 2006a
0.31184.6 N2 (g) → 2 N (g) ΔrH°(0 K) = 224.99 ± 0.20 kcal/molFeller 2014
0.31183.8 N2 (g) → 2 N (g) ΔrH°(0 K) = 941.10 ± 0.84 kJ/molHarding 2008
0.31183.10 N2 (g) → 2 N (g) ΔrH°(0 K) = 940.93 ± 0.84 kJ/molHarding 2008
0.21180.3 N2 (g) → 2 N (g) ΔrH°(0 K) = 78746 ± 40 (×1.795) cm-1Buttenbender 1935, note N2

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.

Correlation
Coefficent
(%)		Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
100.0 Nitrogen atomN (g, quartet)[N]470.580472.442± 0.024kJ/mol14.006740 ±
0.000070		17778-88-0*1
100.0 Nitrogen atomN (g, doublet)[N]700.555702.458± 0.024kJ/mol14.006740 ±
0.000070		17778-88-0*2
99.9 Nitrogen atom cationN+ (g)[N+]1872.9081875.689± 0.024kJ/mol14.006191 ±
0.000070		14158-23-7*0
94.0 Nitrogen atom dication[N]+2 (g)[N+2]4728.9944731.823± 0.025kJ/mol14.005643 ±
0.000070		17439-59-7*0
32.4 Nitric oxideNO (g)[N]=O90.64291.145± 0.067kJ/mol30.00614 ±
0.00031		10102-43-9*0
32.4 Nitrosyl ion[NO]+ (g)N#[O+]984.509984.504± 0.067kJ/mol30.00559 ±
0.00031		14452-93-8*0
32.4 Nitrogen dioxideONO (g)O=[N]=O36.88134.074± 0.067kJ/mol46.00554 ±
0.00060		10102-44-0*0
31.5 Dinitrogen tetraoxideO2NNO2 (g)O=N(=O)N(=O)=O20.2010.91± 0.14kJ/mol92.0111 ±
0.0012		10544-72-6*0
31.4 Nitrosyl chlorideClNO (g)ClN=O54.47652.574± 0.069kJ/mol65.45884 ±
0.00095		2696-92-6*0
30.7 DioxohydrazineONNO (g, cis)O=NN=O172.94171.17± 0.14kJ/mol60.01228 ±
0.00062		16824-89-8*2

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.

Influence
Coefficient		 TN
ID		 Reaction Measured Quantity Reference
1.0001206.1 N (g, quartet) → N (g) ΔrH°(0 K) = 0 ± 0 cm-1triv, NIST Atomic Web
0.6581192.1 N (g) → N+ (g) ΔrH°(0 K) = 117225.4 ± 0.1 cm-1McConkey 1968, Moore 1970
0.5541203.1 [N]-3 (g) → N (g) ΔrH°(0 K) = -14.625 ± 0.061 eVRuscic G4
0.4322300.14 CH2NH (g) → C (g) + 3 H (g) + N (g) ΔrH°(0 K) = 1733.46 ± 0.56 kJ/molGratzfeld 2017
0.4124718.6 [CNN]+ (g) → 2 N (g) + C (g) ΔrH°(0 K) = 2.64 ± 1.50 kcal/molRuscic W1RO
0.3614719.6 [CNN]- (g) → 2 N (g) + C (g) ΔrH°(0 K) = 297.21 ± 1.50 kcal/molRuscic W1RO
0.3554714.6 CNN (g) → 2 N (g) + C (g) ΔrH°(0 K) = 256.76 ± 1.50 kcal/molRuscic W1RO
0.3321201.4 [N]-2 (g) → N (g) ΔrH°(0 K) = -6.106 ± 0.050 eVRuscic W1RO
0.2861204.3 N2 (g) → N+ (g) + N (g) ΔrH°(0 K) = 24.2880 ± 0.0009 eVTang 2005
0.2841813.5 FNO (g) → F (g) + N (g) + O (g) ΔrH°(0 K) = 210.16 ± 0.35 kcal/molKarton 2017
0.2711251.2 NO (g) → N (g) + O (g) ΔrH°(0 K) = 52400 ± 10 cm-1Dingle 1975
0.2711251.1 NO (g) → N (g) + O (g) ΔrH°(0 K) = 52400 ± 10 cm-1Callear 1970
0.2642348.9 CNH2 (g) → C (g) + N (g) + 2 H (g) ΔrH°(0 K) = 296.69 ± 0.50 kcal/molPuzzarini 2010, est unc
0.2506407.5 [CCCN]+ (g) → 3 C (g) + N (g) ΔrH°(0 K) = 175.96 ± 1.50 kcal/molRuscic W1RO
0.2441530.11 HNNH (g, cis) → 2 N (g) + 2 H (g) ΔrH°(0 K) = 273.69 ± 0.30 kcal/molKarton 2011
0.2381619.9 [NH2O]- (g) → N (g) + O (g) + 2 H (g) ΔrH°(0 K) = 263.07 ± 0.80 kcal/molDixon 2006
0.2322331.11 HCNH (g, trans) → C (g) + N (g) + 2 H (g) ΔrH°(0 K) = 319.89 ± 0.30 kcal/molKarton 2011
0.2321204.1 N2 (g) → N+ (g) + N (g) ΔrH°(0 K) = 24.2888 ± 0.0010 eVTang 2005
0.2321204.2 N2 (g) → N+ (g) + N (g) ΔrH°(0 K) = 24.2883 ± 0.0010 eVTang 2005
0.2231201.1 [N]-2 (g) → N (g) ΔrH°(0 K) = -6.191 ± 0.061 eVRuscic G4
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 21st 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. 1.122x of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov
[DOI: 10.17038/CSE/1885922]
4   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]
5   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]
6   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]
7   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 [6,7]).
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.