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].

Deuterium atom cation

Formula: D+ (g)

CAS RN: 14464-47-2

ATcT ID: 14464-47-2*0

SMILES: [2H+]

InChI: InChI=1S/p+1/i/hD

InChIKey: GPRLSGONYQIRFK-DYCDLGHISA-N

Hills Formula: D1+

2D Image:

Aliases: D+; Deuterium atom cation; Deuterium atom ion (1+); Deuterium cation; Deuterium ion (1+); Atomic deuterium cation; Atomic deuterium ion (1+); Monodeuterium cation; Monodeuterium ion (1+); Deuteron; np+; pn+

Relative Molecular Mass: 2.01355319809 ± 0.00000000040

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1532.210	1534.123	± 0.000	kJ/mol

3D Image of D+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of D+ (g)

The 5 contributors listed below account for 91.6% of the provenance of Δ_fH° of D+ (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
27.1	108.1	[D2]+ (g) → D (g) + D+ (g)	Δ_rH°(0 K) = 21711.5833 ± 0.002 cm-1	Moss 1993a, Leach 1995, est unc
24.3	103.10	D2 (g) → 2 D (g)	Δ_rH°(0 K) = 36748.3633 ± 0.0018 cm-1	Piszczatowski 2009, note unc
21.9	105.3	D (g) → D+ (g)	Δ_rH°(0 K) = 109708.61455299 ± 0.00000020 cm-1	Sprecher 2010, note unc
10.0	105.1	D (g) → D+ (g)	Δ_rH°(0 K) = 109708.616541 ± 0.000008 (×1.477) cm-1	Erickson 1977, note std dev
8.1	104.4	D2 (g) → [D2]+ (g)	Δ_rH°(0 K) = 124745.39407 ± 0.0011 cm-1	Liu 2010, note unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of D+ (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
63.5	Deuterium hydride cation	[HD]+ (g)	1490.498	1490.587	± 0.000	kJ/mol	3.021493 ± 0.000070	12181-16-7*0
62.5	Deuterium atom	D (g)	219.804	221.717	± 0.000	kJ/mol	2.01410177800 ± 0.00000000040	16873-17-9*0
50.8	Deuterium hydride	HD (g)	0.328	0.319	± 0.000	kJ/mol	3.022042 ± 0.000070	13983-20-5*0
30.7	Deuterium molecule cation	[D2]+ (g)	1492.286	1492.361	± 0.000	kJ/mol	4.02765497609 ± 0.00000000080	12184-84-8*0
1.3	Hydrogen atom	H (g)	216.034	217.998	± 0.000	kJ/mol	1.007940 ± 0.000070	12385-13-6*0
-1.0	Dihydrogen cation	[H2]+ (g, para)	1488.364	1488.480	± 0.000	kJ/mol	2.01533 ± 0.00014	12184-90-6*2
-1.7	Dihydrogen cation	[H2]+ (g)	1488.364	1488.480	± 0.000	kJ/mol	2.01533 ± 0.00014	12184-90-6*0
-2.2	Hydron	H+ (g)	1528.084	1530.047	± 0.000	kJ/mol	1.007391 ± 0.000070	12408-02-5*0

Most Influential reactions involving D+ (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
0.737	112.1	[HD]+ (g) → H+ (g) + D+ (g)	Δ_rH°(0 K) = 131224.68415 ± 0.00012 cm-1	Korobov 2008, Sprecher 2010, note unc
0.548	108.1	[D2]+ (g) → D (g) + D+ (g)	Δ_rH°(0 K) = 21711.5833 ± 0.002 cm-1	Moss 1993a, Leach 1995, est unc
0.525	105.3	D (g) → D+ (g)	Δ_rH°(0 K) = 109708.61455299 ± 0.00000020 cm-1	Sprecher 2010, note unc
0.240	105.1	D (g) → D+ (g)	Δ_rH°(0 K) = 109708.616541 ± 0.000008 (×1.477) cm-1	Erickson 1977, note std dev
0.034	107.1	D2 (g) → D+ (g) + D- (g)	Δ_rH°(0 K) = 140370.2 ± 1.0 cm-1	Shiell 2000
0.005	105.2	D (g) → D+ (g)	Δ_rH°(0 K) = 109708.607927 ± 0.01 cm-1	Garcia 1965

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.