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

This version of ATcT results was generated from an expansion of version 1.122d [4] to include chemical species related to methyl acetate and methyl formate [5].

Species Name	Formula	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
Oxoammoniumyl	[HNO]+ (g)		1092.46	1089.53	± 0.67	kJ/mol	31.01353 ± 0.00032	63559-87-5*0

Representative Geometry of [HNO]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [HNO]+ (g)

The 14 contributors listed below account for 90.1% of the provenance of Δ_fH° of [HNO]+ (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.

Contribution (%)	TN ID	Reaction	Measured Quantity	Reference
44.8	1596.2	HNO (g) → [HNO]+ (g)	Δ_rH°(0 K) = 10.18 ± 0.01 eV	Baker 1990
31.1	1596.1	HNO (g) → [HNO]+ (g)	Δ_rH°(0 K) = 10.184 ± 0.012 eV	Kuo 1997
2.8	1596.10	HNO (g) → [HNO]+ (g)	Δ_rH°(0 K) = 10.192 ± 0.040 eV	Ruscic W1RO
2.7	1548.5	NH2OH (g, trans) → [HNO]+ (g) + H2 (g)	Δ_rH°(0 K) = 11.704 ± 0.040 eV	Ruscic W1RO
1.1	1598.8	[HNO]+ (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = -38.42 ± 1.50 kcal/mol	Ruscic W1RO
0.9	1598.4	[HNO]+ (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = -38.07 ± 1.60 kcal/mol	Ruscic G4
0.9	1598.7	[HNO]+ (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = -37.49 ± 1.60 kcal/mol	Ruscic CBS-n
0.8	1598.3	[HNO]+ (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = -38.77 ± 1.72 kcal/mol	Ruscic G3X
0.8	1596.6	HNO (g) → [HNO]+ (g)	Δ_rH°(0 K) = 10.208 ± 0.073 eV	Ruscic G4
0.8	1548.3	NH2OH (g, trans) → [HNO]+ (g) + H2 (g)	Δ_rH°(0 K) = 11.631 ± 0.073 eV	Ruscic G4
0.7	1596.9	HNO (g) → [HNO]+ (g)	Δ_rH°(0 K) = 10.139 ± 0.075 eV	Ruscic CBS-n
0.7	1548.4	NH2OH (g, trans) → [HNO]+ (g) + H2 (g)	Δ_rH°(0 K) = 11.599 ± 0.075 eV	Ruscic CBS-n
0.7	1614.9	[HNO]+ (g) → [NOH]+ (g)	Δ_rH°(0 K) = 5806 ± 400 cm-1	Ben Houria 2001, est unc
0.7	1600.4	HNO (g) → H (g) + NO (g)	Δ_rH°(0 K) = 16450 ± 10 cm-1	Dixon 1981, Dixon 1984, Dixon 1996

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [HNO]+ (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	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
18.6	Hydroxyaminiumyl	[NOH]+ (g)	1161.2	1158.3	± 1.4	kJ/mol	31.01353 ± 0.00032	63559-88-6*0
13.9	Nitrosyl hydride	HNO (g)	109.93	106.96	± 0.11	kJ/mol	31.01408 ± 0.00032	14332-28-6*0
7.3	Nitric oxide	NO (g)	90.619	91.123	± 0.065	kJ/mol	30.00614 ± 0.00031	10102-43-9*0
7.2	Nitrogen dioxide	ONO (g)	36.859	34.052	± 0.065	kJ/mol	46.00554 ± 0.00060	10102-44-0*0
7.2	Nitrosyl ion	[NO]+ (g)	984.487	984.482	± 0.065	kJ/mol	30.00559 ± 0.00031	14452-93-8*0
7.1	Dinitrogen tetraoxide	O2NNO2 (g)	20.15	10.86	± 0.14	kJ/mol	92.0111 ± 0.0012	10544-72-6*0
7.0	Nitrosyl chloride	ClNO (g)	54.453	52.552	± 0.067	kJ/mol	65.45884 ± 0.00095	2696-92-6*0
6.8	Dioxohydrazine	ONNO (g, cis)	172.89	171.13	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*2
6.8	Dioxohydrazine	ONNO (g)	172.89	171.13	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*0
6.5	Nitrogen sesquioxide	ONN(O)O (g)	90.72	86.15	± 0.15	kJ/mol	76.01168 ± 0.00091	10544-73-7*0

Most Influential reactions involving [HNO]+ (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
0.460	1596.2	HNO (g) → [HNO]+ (g)	Δ_rH°(0 K) = 10.18 ± 0.01 eV	Baker 1990
0.320	1596.1	HNO (g) → [HNO]+ (g)	Δ_rH°(0 K) = 10.184 ± 0.012 eV	Kuo 1997
0.081	1614.9	[HNO]+ (g) → [NOH]+ (g)	Δ_rH°(0 K) = 5806 ± 400 cm-1	Ben Houria 2001, est unc
0.074	1614.8	[HNO]+ (g) → [NOH]+ (g)	Δ_rH°(0 K) = 5719 ± 420 cm-1	Ruscic W1RO
0.074	1614.7	[HNO]+ (g) → [NOH]+ (g)	Δ_rH°(0 K) = 5896 ± 420 cm-1	Ruscic CBS-n
0.064	1614.4	[HNO]+ (g) → [NOH]+ (g)	Δ_rH°(0 K) = 5584 ± 450 cm-1	Ruscic G4
0.054	1614.3	[HNO]+ (g) → [NOH]+ (g)	Δ_rH°(0 K) = 5532 ± 490 cm-1	Ruscic G3X
0.041	1614.6	[HNO]+ (g) → [NOH]+ (g)	Δ_rH°(0 K) = 5832 ± 560 cm-1	Ruscic CBS-n
0.040	1548.5	NH2OH (g, trans) → [HNO]+ (g) + H2 (g)	Δ_rH°(0 K) = 11.704 ± 0.040 eV	Ruscic W1RO
0.028	1596.10	HNO (g) → [HNO]+ (g)	Δ_rH°(0 K) = 10.192 ± 0.040 eV	Ruscic W1RO
0.012	1548.3	NH2OH (g, trans) → [HNO]+ (g) + H2 (g)	Δ_rH°(0 K) = 11.631 ± 0.073 eV	Ruscic G4
0.011	1548.4	NH2OH (g, trans) → [HNO]+ (g) + H2 (g)	Δ_rH°(0 K) = 11.599 ± 0.075 eV	Ruscic CBS-n
0.011	1598.8	[HNO]+ (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = -38.42 ± 1.50 kcal/mol	Ruscic W1RO
0.009	1598.4	[HNO]+ (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = -38.07 ± 1.60 kcal/mol	Ruscic G4
0.009	1598.7	[HNO]+ (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = -37.49 ± 1.60 kcal/mol	Ruscic CBS-n
0.008	1614.10	[HNO]+ (g) → [NOH]+ (g)	Δ_rH°(0 K) = 0.66 ± 0.15 eV	Gonzalez 1998, est unc
0.008	1596.6	HNO (g) → [HNO]+ (g)	Δ_rH°(0 K) = 10.208 ± 0.073 eV	Ruscic G4
0.008	1598.3	[HNO]+ (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = -38.77 ± 1.72 kcal/mol	Ruscic G3X
0.008	1596.9	HNO (g) → [HNO]+ (g)	Δ_rH°(0 K) = 10.139 ± 0.075 eV	Ruscic CBS-n
0.007	1548.2	NH2OH (g, trans) → [HNO]+ (g) + H2 (g)	Δ_rH°(0 K) = 11.672 ± 0.093 eV	Ruscic G3X

References (for your convenience, also available in RIS and BibTex format)

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 21^st 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. 1.122e of the Thermochemical Network, Argonne National Laboratory (2019); available at ATcT.anl.gov
4		L. Cheng, J. Gauss, B. Ruscic, P. Armentrout, and J. Stanton, Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for Twenty Molecules. J. Chem. Theory Comput. 13, 1044-1056 (2017) [DOI: 10.1021/acs.jctc.6b00970]
5		J. P. Porterfield, D. H. Bross, B. Ruscic, J. H. Thorpe, T. L. Nguyen, J. H. Baraban, J. F. Stanton, J. W. Daily, and G. B. Ellison, Thermal Decomposition of Potential Ester Biofuels, Part I: Methyl Acetate and Methyl Butanoate. J. Chem. Phys. A 121, 4658-4677 (2017) [DOI: 10.1021/acs.jpca.7b02639] (Veronica Vaida Festschrift)
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.

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

Representative Geometry of [HNO]+ (g)

Top contributors to the provenance of ΔfH° of [HNO]+ (g)

Top 10 species with enthalpies of formation correlated to the ΔfH° of [HNO]+ (g)

Most Influential reactions involving [HNO]+ (g)

Top contributors to the provenance of Δ_fH° of [HNO]+ (g)

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [HNO]+ (g)