Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Dinitrogen cation

Formula: [N2]+ (g)

CAS RN: 13966-04-6

ATcT ID: 13966-04-6*0

SMILES: N#[N+]

InChI: InChI=1S/N2/c1-2/q+1

InChIKey: OCLMUTJUZGFVFC-UHFFFAOYSA-N

Hills Formula: N2+

2D Image:

Aliases: [N2]+; Dinitrogen cation; Dinitrogen ion (1+); Nitrogen molecule cation; Nitrogen molecule ion (1+); Nitrogen cation; Nitrogen ion (1+); Molecular nitrogen cation; Molecular nitrogen ion (1+); Diatomic nitrogen cation; Diatomic nitrogen ion (1+)

Relative Molecular Mass: 28.01293 ± 0.00014

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1503.311	1503.312	± 0.000	kJ/mol

3D Image of [N2]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [N2]+ (g)

The 3 contributors listed below account for 99.8% of the provenance of Δ_fH° of [N2]+ (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
70.6	1415.1	N2 (g) → [N2]+ (g)	Δ_rH°(0 K) = 125667.028 ± 0.030 cm-1	Seiler 2001, note unc
15.0	1415.2	N2 (g) → [N2]+ (g)	Δ_rH°(0 K) = 125667.032 ± 0.065 cm-1	Huber 1990
14.1	1415.3	N2 (g) → [N2]+ (g)	Δ_rH°(0 K) = 125666.959 ± 0.067 cm-1	Trickl 1989

Most Influential reactions involving [N2]+ (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
0.706	1415.1	N2 (g) → [N2]+ (g)	Δ_rH°(0 K) = 125667.028 ± 0.030 cm-1	Seiler 2001, note unc
0.150	1415.2	N2 (g) → [N2]+ (g)	Δ_rH°(0 K) = 125667.032 ± 0.065 cm-1	Huber 1990
0.141	1415.3	N2 (g) → [N2]+ (g)	Δ_rH°(0 K) = 125666.959 ± 0.067 cm-1	Trickl 1989
0.122	1482.2	[NNNN]+ (g) → N2 (g) + [N2]+ (g)	Δ_rG°(720 K) = 10.7 ± 1.0 kcal/mol	Hiraoka 1988, 3rd Law, est unc
0.063	1437.2	[N2]+ (g) → N+ (g) + N (g)	Δ_rH°(0 K) = 70248 ± 12 (×1.189) cm-1	Hertzler 1992, Douglas 1952, Hertzler 1990, Janin 1957, est unc
0.054	1482.1	[NNNN]+ (g) → N2 (g) + [N2]+ (g)	Δ_rH°(720 K) = 25.8 ± 1.5 kcal/mol	Hiraoka 1988, 2nd Law
0.054	1482.11	[NNNN]+ (g) → N2 (g) + [N2]+ (g)	Δ_rH°(0 K) = 27.61 ± 1.50 kcal/mol	Ruscic W1RO
0.047	1482.8	[NNNN]+ (g) → N2 (g) + [N2]+ (g)	Δ_rH°(0 K) = 25.60 ± 1.60 kcal/mol	Ruscic G4
0.041	1482.7	[NNNN]+ (g) → N2 (g) + [N2]+ (g)	Δ_rH°(0 K) = 25.42 ± 1.72 kcal/mol	Ruscic G3X
0.027	1482.5	[NNNN]+ (g) → N2 (g) + [N2]+ (g)	Δ_rH°(723 K) = 24.4 ± 2.1 kcal/mol	Teng 1973, 2nd Law
0.026	1482.10	[NNNN]+ (g) → N2 (g) + [N2]+ (g)	Δ_rH°(0 K) = 28.53 ± 1.60 (×1.354) kcal/mol	Ruscic CBS-n
0.019	1448.4	[NNN]+ (g) + [CO]+ (g) + [O2]+ (g) → [CO2]+ (g) + [N2]+ (g) + [NO]+ (g)	Δ_rH°(0 K) = -118.56 ± 1.50 kcal/mol	Ruscic W1RO
0.019	1449.4	[NNN]+ (g) + [CO]+ (g) + O+ (g) → [CO2]+ (g) + [N2]+ (g) + N+ (g)	Δ_rH°(0 K) = -0.12 ± 1.50 kcal/mol	Ruscic W1RO
0.017	1448.2	[NNN]+ (g) + [CO]+ (g) + [O2]+ (g) → [CO2]+ (g) + [N2]+ (g) + [NO]+ (g)	Δ_rH°(0 K) = -119.93 ± 1.60 kcal/mol	Ruscic G4
0.017	1449.3	[NNN]+ (g) + [CO]+ (g) + O+ (g) → [CO2]+ (g) + [N2]+ (g) + N+ (g)	Δ_rH°(0 K) = -2.38 ± 1.60 kcal/mol	Ruscic CBS-n
0.017	1449.2	[NNN]+ (g) + [CO]+ (g) + O+ (g) → [CO2]+ (g) + [N2]+ (g) + N+ (g)	Δ_rH°(0 K) = -1.93 ± 1.60 kcal/mol	Ruscic G4
0.015	1482.9	[NNNN]+ (g) → N2 (g) + [N2]+ (g)	Δ_rH°(0 K) = 29.17 ± 2.16 (×1.297) kcal/mol	Ruscic CBS-n
0.015	1448.3	[NNN]+ (g) + [CO]+ (g) + [O2]+ (g) → [CO2]+ (g) + [N2]+ (g) + [NO]+ (g)	Δ_rH°(0 K) = -120.84 ± 1.60 (×1.067) kcal/mol	Ruscic CBS-n
0.015	1448.1	[NNN]+ (g) + [CO]+ (g) + [O2]+ (g) → [CO2]+ (g) + [N2]+ (g) + [NO]+ (g)	Δ_rH°(0 K) = -120.17 ± 1.72 kcal/mol	Ruscic G3X
0.015	1449.1	[NNN]+ (g) + [CO]+ (g) + O+ (g) → [CO2]+ (g) + [N2]+ (g) + N+ (g)	Δ_rH°(0 K) = -1.72 ± 1.72 kcal/mol	Ruscic G3X

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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov

4 T. L. Nguyen et al, ongoing studies (2024)

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.