Selected ATcT [1, 2] enthalpy of formation based on version 1.122 of the Thermochemical Network [3]

This version of ATcT results was partially described in Ruscic et al. [4], and was also used for the initial development of high-accuracy ANLn composite electronic structure methods [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
Nitrogen sesquioxideONNO2 (g)O=N-[N](=O)[O]90.7286.15± 0.15kJ/mol76.01168 ±
0.00091		10544-73-7*0

Representative Geometry of ONNO2 (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of ONNO2 (g)

The 20 contributors listed below account only for 84.3% of the provenance of ΔfH° of ONNO2 (g).
A total of 37 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
18.0988.1 NO (g) → N (g) + O (g) ΔrH°(0 K) = 52400 ± 10 cm-1Callear 1970
18.0988.2 NO (g) → N (g) + O (g) ΔrH°(0 K) = 52400 ± 10 cm-1Dingle 1975
14.91075.10 ONNO2 (g) → NO (g) + ONO (g) ΔrG°(300 K) = -1.84 ± 0.07 kJ/molBeattie 1957, 3rd Law, as quoted by Gurvich TPIS
13.9988.4 NO (g) → N (g) + O (g) ΔrH°(0 K) = 52408 ± 10 (×1.139) cm-1Kley 1973, Miescher 1974, est unc
3.2988.3 NO (g) → N (g) + O (g) ΔrH°(0 K) = 52420 ± 12 (×1.957) cm-1Miescher 1974, Huber 1979
2.6943.3 N2 (g) → N+ (g) + N (g) ΔrH°(0 K) = 24.2880 ± 0.0009 eVTang 2005
2.1943.1 N2 (g) → N+ (g) + N (g) ΔrH°(0 K) = 24.2888 ± 0.0010 eVTang 2005
2.1943.2 N2 (g) → N+ (g) + N (g) ΔrH°(0 K) = 24.2883 ± 0.0010 eVTang 2005
1.41204.3 (NH4)NO3 (cr,l) → N2 (g) + 1/2 O2 (g) + 2 H2O (cr,l) ΔrH°(293.65 K) = -49.44 ± 0.06 kcal/molBecker 1934
1.11075.2 ONNO2 (g) → NO (g) + ONO (g) ΔrG°(263.15 K) = 3.429 ± 0.255 kJ/molSolc 1967, 3rd Law
0.91075.4 ONNO2 (g) → NO (g) + ONO (g) ΔrG°(298.15 K) = -1.85 ± 0.15 (×1.834) kJ/molVosper 1976, 3rd Law, as quoted by Gurvich TPIS
0.8991.4 NO (g) → N (g) + O (g) ΔrH°(0 K) = 626.47 ± 0.56 kJ/molHarding 2008
0.71395.3 ONNO2 (g) + H2O (g) → 2 HONO (g) ΔrG°(298.15 K) = -3.26 ± 0.15 (×1.915) kJ/molVosper 1976, 3rd Law
0.6990.10 NO (g) → N (g) + O (g) ΔrH°(0 K) = 149.82 ± 0.15 kcal/molKarton 2007a, Karton 2008
0.6988.6 NO (g) → N (g) + O (g) ΔrH°(0 K) = 6.503 ± 0.004 (×1.682) eVBrewer 1956, Frisch 1965
0.51351.4 HNO (g) → H (g) + N (g) + O (g) ΔrH°(0 K) = 823.10 ± 0.56 kJ/molHarding 2008
0.5989.10 NO (g) → N (g) + O (g) ΔrH°(0 K) = 149.78 ± 0.16 kcal/molFeller 2014
0.5991.2 NO (g) → N (g) + O (g) ΔrH°(0 K) = 626.74 ± 0.70 kJ/molHarding 2008
0.51002.1 1/2 N2 (g) + 1/2 O2 (g) → NO (g) ΔrH°(0 K) = 90.0 ± 0.8 kJ/molSzakacs 2011
0.4991.3 NO (g) → N (g) + O (g) ΔrH°(0 K) = 626.13 ± 0.74 kJ/molHarding 2008

Top 10 species with enthalpies of formation correlated to the ΔfH° of ONNO2 (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
89.9 Nitrogen dioxideONO (g)O=[N]=O36.85634.049± 0.065kJ/mol46.00554 ±
0.00060		10102-44-0*0
89.9 Nitric oxideNO (g)[N]=O90.61791.121± 0.065kJ/mol30.00614 ±
0.00031		10102-43-9*0
89.8 Nitrosyl ion[NO]+ (g)N#[O+]984.485984.479± 0.065kJ/mol30.00559 ±
0.00031		14452-93-8*0
87.5 Dinitrogen tetraoxideO2NNO2 (g)O=N(=O)N(=O)=O20.1510.86± 0.14kJ/mol92.0111 ±
0.0012		10544-72-6*0
86.9 Nitrosyl chlorideClNO (g)ClN=O54.45152.549± 0.067kJ/mol65.45884 ±
0.00095		2696-92-6*0
84.9 Dinitrogen dioxideONNO (g)O=NN=O172.89171.12± 0.14kJ/mol60.01228 ±
0.00062		16824-89-8*0
84.9 Dinitrogen dioxideONNO (g, cis)O=NN=O172.89171.12± 0.14kJ/mol60.01228 ±
0.00062		16824-89-8*2
75.6 Nitrous acidHONO (g)N(=O)O-73.018-78.675± 0.079kJ/mol47.01348 ±
0.00061		7782-77-6*0
75.6 Nitrous acidHONO (g, trans)N(=O)O-73.018-79.162± 0.079kJ/mol47.01348 ±
0.00061		7782-77-6*1
63.6 Dinitrogen tetraoxideO2NNO2 (cr,l)O=N(=O)N(=O)=O-37.87-27.02± 0.19kJ/mol92.0111 ±
0.0012		10544-72-6*500

Most Influential reactions involving ONNO2 (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
0.7951075.10 ONNO2 (g) → NO (g) + ONO (g) ΔrG°(300 K) = -1.84 ± 0.07 kJ/molBeattie 1957, 3rd Law, as quoted by Gurvich TPIS
0.2231067.3 ONNO2 (g) → [ONNO2]+ (g, vdW) ΔrH°(0 K) = 9.660 ± 0.073 eVRuscic G4
0.2131089.9 ONNO2 (g) → ONONO (g, sym) ΔrH°(0 K) = 294 ± 200 cm-1Ruscic ab initio
0.1371067.2 ONNO2 (g) → [ONNO2]+ (g, vdW) ΔrH°(0 K) = 9.765 ± 0.093 eVRuscic G3X
0.1371069.6 [ONNO2]- (g, non-vdW) → ONNO2 (g) ΔrH°(0 K) = 1.894 ± 0.050 eVRuscic W1RO
0.1321067.1 ONNO2 (g) → [ONNO2]+ (g, vdW) ΔrH°(0 K) = 9.778 ± 0.095 eVRuscic G3B3
0.1261395.3 ONNO2 (g) + H2O (g) → 2 HONO (g) ΔrG°(298.15 K) = -3.26 ± 0.15 (×1.915) kJ/molVosper 1976, 3rd Law
0.1171096.8 ONNO2 (g) → N(O3)N (g) ΔrH°(0 K) = 122.03 ± 1.2 kcal/molRuscic W1RO
0.1001096.7 ONNO2 (g) → N(O3)N (g) ΔrH°(0 K) = 123.08 ± 1.3 kcal/molRuscic CBS-n
0.1001096.4 ONNO2 (g) → N(O3)N (g) ΔrH°(0 K) = 121.96 ± 1.3 kcal/molRuscic G4
0.0921069.4 [ONNO2]- (g, non-vdW) → ONNO2 (g) ΔrH°(0 K) = 1.830 ± 0.061 eVRuscic G4
0.0861096.3 ONNO2 (g) → N(O3)N (g) ΔrH°(0 K) = 122.61 ± 1.4 kcal/molRuscic G3X
0.0821068.1 [ONNO2]- (g, vdW) → ONNO2 (g) ΔrH°(0 K) = 1.988 ± 0.082 eVRuscic G3B3
0.0761068.2 [ONNO2]- (g, vdW) → ONNO2 (g) ΔrH°(0 K) = 1.983 ± 0.085 eVRuscic G3X
0.0751096.2 ONNO2 (g) → N(O3)N (g) ΔrH°(0 K) = 121.46 ± 1.5 kcal/molRuscic G3
0.0751096.1 ONNO2 (g) → N(O3)N (g) ΔrH°(0 K) = 122.42 ± 1.5 kcal/molRuscic G3B3
0.0591075.2 ONNO2 (g) → NO (g) + ONO (g) ΔrG°(263.15 K) = 3.429 ± 0.255 kJ/molSolc 1967, 3rd Law
0.0511075.4 ONNO2 (g) → NO (g) + ONO (g) ΔrG°(298.15 K) = -1.85 ± 0.15 (×1.834) kJ/molVosper 1976, 3rd Law, as quoted by Gurvich TPIS
0.0511069.1 [ONNO2]- (g, non-vdW) → ONNO2 (g) ΔrH°(0 K) = 1.806 ± 0.082 eVRuscic G3B3
0.0481089.8 ONNO2 (g) → ONONO (g, sym) ΔrH°(0 K) = 70 ± 420 cm-1Ruscic W1RO
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. 1.122 of the Thermochemical Network (2016); available at ATcT.anl.gov
4   B. Ruscic,
Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry.
J. Phys. Chem. A 119, 7810-7837 (2015) [DOI: 10.1021/acs.jpca.5b01346]
5   S. J. Klippenstein, L. B. Harding, and B. Ruscic,
Ab initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species.
J. Phys. Chem. A 121, 6580-6602 (2017) [DOI: 10.1021/acs.jpca.7b05945]
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]
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]).
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.