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

This version of ATcT results was generated from an expansion of version 1.122q [4, 5] to include a non-rigid rotor anharmonic oscillator (NRRAO) partition function for hydroxymethyl [6], as well as data on 42 additional species, some of which are related to soot formation mechanisms.

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
ImidogenNH (g)[NH]358.74358.79± 0.16kJ/mol15.014680 ±
0.000099		13774-92-0*0

Representative Geometry of NH (g)

spin ON           spin OFF
          

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

The 9 contributors listed below account for 44.1% of the provenance of ΔfH° of NH (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
7.91422.9 NH (g) → N (g) + H (g) ΔrH°(0 K) = 327.76 ± 0.56 kJ/molHarding 2008
5.81436.6 NH2 (g) → NH (g) + H (g) ΔrH°(0 K) = 386.09 ± 0.56 kJ/molHarding 2008
5.51421.8 NH (g) → N (g) + H (g) ΔrH°(0 K) = 78.36 ± 0.16 kcal/molDixon 2001, note unc2
5.01422.7 NH (g) → N (g) + H (g) ΔrH°(0 K) = 327.74 ± 0.70 kJ/molHarding 2008
4.51422.8 NH (g) → N (g) + H (g) ΔrH°(0 K) = 327.75 ± 0.74 kJ/molHarding 2008
4.41422.6 NH (g) → N (g) + H (g) ΔrH°(0 K) = 327.83 ± 0.75 kJ/molTajti 2004, est unc
3.71436.4 NH2 (g) → NH (g) + H (g) ΔrH°(0 K) = 386.09 ± 0.70 kJ/molHarding 2008
3.51421.9 NH (g) → N (g) + H (g) ΔrH°(0 K) = 78.34 ± 0.20 kcal/molMartin 1997a, Martin 1998a, note unc2
3.51421.14 NH (g) → N (g) + H (g) ΔrH°(0 K) = 78.30 ± 0.2 kcal/molFeller 2008

Top 10 species with enthalpies of formation correlated to the ΔfH° of NH (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 ImidogenNH (g, triplet)[NH]358.74358.79± 0.16kJ/mol15.014680 ±
0.000099		13774-92-0*1
100.0 Imidogen anion[NH]- (g)[NH-]322.62322.67± 0.16kJ/mol15.015229 ±
0.000099		23841-33-0*0
93.6 ImidogenNH (g, singlet)[NH]509.34509.39± 0.17kJ/mol15.014680 ±
0.000099		13774-92-0*2
66.4 Aminyliumyl[NH]+ (g)[NH+]1659.041659.96± 0.24kJ/mol15.014131 ±
0.000099		19067-62-0*0
22.9 AmidogenNH2 (g)[NH2]188.92186.03± 0.11kJ/mol16.02262 ±
0.00016		13770-40-6*0
22.7 Azanylium[NH2]+ (g)[NH2+]1266.571264.49± 0.11kJ/mol16.02207 ±
0.00016		15194-15-7*0
21.2 Isocyanic acidHNCO (g)N=C=O-115.97-118.96± 0.28kJ/mol43.02478 ±
0.00086		75-13-8*0
13.9 CyanooxidanylNCO (g)N#C[O]126.93127.41± 0.33kJ/mol42.01684 ±
0.00086		22400-26-6*0
11.9 Isocyanic acid cation[HNCO]+ (g)[NH+]=C=O1002.981000.31± 0.49kJ/mol43.02423 ±
0.00086		444010-28-0*0
10.4 Nitrogen atomN (g)[N]470.579472.442± 0.024kJ/mol14.006740 ±
0.000070		17778-88-0*0

Most Influential reactions involving NH (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
1.0001432.1 NH (g) → NH (g, singlet) ΔrH°(0 K) = 12589 ± 5 cm-1Huber 1979, est unc
1.0001431.1 NH (g) → NH (g, triplet) ΔrH°(0 K) = 0.00 ± 0.00 cm-1triv
1.0001425.1 [NH]- (g) → NH (g) ΔrH°(0 K) = 3019.4077 ± 0.0413 cm-1Al-Za'al 1987
0.8011423.1 NH (g) → [NH]+ (g) ΔrH°(0 K) = 13.476 ± 0.002 eVde Beer 1991
0.1761684.2 HNOO (g, cis) + O (g) → OOO (g) + NH (g) ΔrH°(0 K) = 3.40 ± 1.0 kcal/molRuscic G4
0.1633977.7 HNCO (g) → NH (g) + CO (g) ΔrH°(0 K) = 30150 ± 60 cm-1Zyrianov 1996
0.1461684.1 HNOO (g, cis) + O (g) → OOO (g) + NH (g) ΔrH°(0 K) = 2.74 ± 1.1 kcal/molRuscic G3X
0.1281423.2 NH (g) → [NH]+ (g) ΔrH°(0 K) = 13.480 ± 0.005 eVGarcia 2015, note unc2
0.0931436.6 NH2 (g) → NH (g) + H (g) ΔrH°(0 K) = 386.09 ± 0.56 kJ/molHarding 2008
0.0811422.9 NH (g) → N (g) + H (g) ΔrH°(0 K) = 327.76 ± 0.56 kJ/molHarding 2008
0.0754019.1 NCO (g) + OH (g) → CO2 (g) + NH (g) ΔrH°(0 K) = -47.42 ± 0.3 kcal/molSchuurman 2004, est unc
0.0643977.8 HNCO (g) → NH (g) + CO (g) ΔrH°(0 K) = 30075 ± 25 (×3.83) cm-1Sanov 1997
0.0601436.4 NH2 (g) → NH (g) + H (g) ΔrH°(0 K) = 386.09 ± 0.70 kJ/molHarding 2008
0.0561421.8 NH (g) → N (g) + H (g) ΔrH°(0 K) = 78.36 ± 0.16 kcal/molDixon 2001, note unc2
0.0564023.1 HNCO (g) + N (g) → NCO (g) + NH (g) ΔrH°(0 K) = 31.39 ± 0.3 kcal/molSchuurman 2004, est unc
0.0544329.3 NCN (g) + H (g) → NH (g) + CN (g) ΔrH°(0 K) = 128.49 ± 2.0 kJ/molKlippenstein 2017
0.0531436.5 NH2 (g) → NH (g) + H (g) ΔrH°(0 K) = 386.07 ± 0.74 kJ/molHarding 2008
0.0533980.6 HNCO (g) + O (g) → NH (g) + CO2 (g) ΔrH°(0 K) = -39.33 ± 0.3 kcal/molSchuurman 2004, est unc
0.0521436.3 NH2 (g) → NH (g) + H (g) ΔrH°(0 K) = 386.12 ± 0.75 kJ/molTajti 2004, est unc
0.0511422.7 NH (g) → N (g) + H (g) ΔrH°(0 K) = 327.74 ± 0.70 kJ/molHarding 2008
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. 1.122r of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2021 [DOI: 10.17038/CSE/1822363]; available at ATcT.anl.gov
4   D. Feller, D. H. Bross, and B. Ruscic,
Enthalpy of Formation of C2H2O4 (Oxalic Acid) from High-Level Calculations and the Active Thermochemical Tables Approach.
J. Phys. Chem. A 123, 3481-3496 (2019) [DOI: 10.1021/acs.jpca.8b12329]
5   B. K. Welch, R. Dawes, D. H. Bross, and B. Ruscic,
An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families.
J. Phys. Chem. A 123, 5673-5682 (2019) [DOI: 10.1021/acs.jpca.8b12329]
6   D. H. Bross, H.-G. Yu, L. B. Harding, and B. Ruscic,
Active Thermochemical Tables: The Partition Function of Hydroxymethyl (CH2OH) Revisited.
J. Phys. Chem. A 123, 4212-4231 (2019) [DOI: 10.1021/acs.jpca.9b02295]
7   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 [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.