Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Nitrogen atom trication

Formula: [N]+3 (g)

CAS RN: 18396-22-0

ATcT ID: 18396-22-0*0

SMILES: [N+3]

InChI: InChI=1S/N/q+3

InChIKey: JAQZWLXQGUGCRK-UHFFFAOYSA-N

Hills Formula: N1+3

2D Image:

Aliases: [N]+3; Nitrogen atom trication; Nitrogen atom ion (3+); Atomic nitrogen trication; Atomic nitrogen ion (3+); Mononitrogen trication; Mononitrogen ion (3+); Monnitrogen trication; Monnitrogen ion (3+); Nitrogen trication; Nitrogen ion (3+)

Relative Molecular Mass: 14.005094 ± 0.000070

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
9306.69	9308.55	± 0.23	kJ/mol

3D Image of [N]+3 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [N]+3 (g)

The 2 contributors listed below account for 98.4% of the provenance of Δ_fH° of [N]+3 (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
84.8	1427.1	[N]+2 (g) → [N]+3 (g)	Δ_rH°(0 K) = 382672 ± 20 cm-1	NIST Atomic Web, Biemont 1999
13.5	1427.2	[N]+2 (g) → [N]+3 (g)	Δ_rH°(0 K) = 382625 ± 50 cm-1	NSRDS-NBS 35, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [N]+3 (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
98.7	Nitrogen atom tetracation	[N]+4 (g)	16781.74	16783.61	± 0.23	kJ/mol	14.004546 ± 0.000070	14452-70-1*0
97.6	Nitrogen atom pentacation	[N]+5 (g)	26226.70	26228.56	± 0.23	kJ/mol	14.003997 ± 0.000070	20508-99-0*0
97.5	Nitrogen atom hexacation	[N]+6 (g)	79493.10	79494.96	± 0.23	kJ/mol	14.003449 ± 0.000070	15721-56-9*0
97.5	Nitrogen atom heptacation	[N]+7 (g)	143853.27	143855.13	± 0.23	kJ/mol	14.002900 ± 0.000070	40549-08-4*0
10.3	Nitrogen atom dication	[N]+2 (g)	4728.997	4731.825	± 0.024	kJ/mol	14.005643 ± 0.000070	17439-59-7*0
9.6	Nitrogen atom cation	N+ (g)	1872.910	1875.692	± 0.022	kJ/mol	14.006191 ± 0.000070	14158-23-7*0
9.6	Nitrogen atom	N (g)	470.582	472.445	± 0.022	kJ/mol	14.006740 ± 0.000070	17778-88-0*0
9.6	Nitrogen atom	N (g, quartet)	470.582	472.445	± 0.022	kJ/mol	14.006740 ± 0.000070	17778-88-0*1
9.6	Nitrogen atom	N (g, doublet)	700.558	702.461	± 0.022	kJ/mol	14.006740 ± 0.000070	17778-88-0*2
3.0	Nitric oxide	NO (g)	90.622	91.126	± 0.064	kJ/mol	30.00614 ± 0.00031	10102-43-9*0

Most Influential reactions involving [N]+3 (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
0.996	1428.1	[N]+3 (g) → [N]+4 (g)	Δ_rH°(0 K) = 624866 ± 3 cm-1	NIST Atomic Web, Moore 1993, Olme 1970
0.858	1427.1	[N]+2 (g) → [N]+3 (g)	Δ_rH°(0 K) = 382672 ± 20 cm-1	NIST Atomic Web, Biemont 1999
0.137	1427.2	[N]+2 (g) → [N]+3 (g)	Δ_rH°(0 K) = 382625 ± 50 cm-1	NSRDS-NBS 35, est unc
0.003	1428.2	[N]+3 (g) → [N]+4 (g)	Δ_rH°(0 K) = 624851 ± 50 cm-1	NSRDS-NBS 35, est unc
0.003	1427.6	[N]+2 (g) → [N]+3 (g)	Δ_rH°(0 K) = 47.426 ± 0.040 eV	Ruscic W1RO
0.000	1427.5	[N]+2 (g) → [N]+3 (g)	Δ_rH°(0 K) = 47.477 ± 0.075 eV	Ruscic CBS-n
0.000	1427.3	[N]+2 (g) → [N]+3 (g)	Δ_rH°(0 K) = 47.345 ± 0.073 (×1.384) eV	Ruscic G4
0.000	1428.3	[N]+3 (g) → [N]+4 (g)	Δ_rH°(0 K) = 77.548 ± 0.073 (×1.022) eV	Ruscic G4
0.000	1428.5	[N]+3 (g) → [N]+4 (g)	Δ_rH°(0 K) = 77.523 ± 0.075 eV	Ruscic CBS-n

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 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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
5		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]
6		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 [5] and Ruscic and Bross[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.