Selected ATcT [1, 2] enthalpy of formation based on version 1.140 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.130 to fully include the highest-level electronic structure computations described in reference [4].

Deuterium hydride cation

Formula: [HD]+ (g)

CAS RN: 12181-16-7

ATcT ID: 12181-16-7*0

SMILES: [H][2H+]

InChI: InChI=1S/H2/h1H/q+1/i1+1

InChIKey: ZZIJOQHRUPVPQC-OUBTZVSYSA-N

Hills Formula: D1H1+

2D Image:

Aliases: [HD]+; Deuterium hydride cation; Deuterium hydride ion (1+); Hydrogen deuteride cation; Hydrogen deuteride ion (1+)

Relative Molecular Mass: 3.021493 ± 0.000070

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1490.498	1490.587	± 0.000	kJ/mol

3D Image of [HD]+ (g)

spin ON spin OFF

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

The 10 contributors listed below account for 92.0% of the provenance of Δ_fH° of [HD]+ (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
24.3	112.1	[HD]+ (g) → H+ (g) + D+ (g)	Δ_rH°(0 K) = 131224.68415 ± 0.00012 cm-1	Korobov 2008, Sprecher 2010, note unc
16.6	103.10	D2 (g) → 2 D (g)	Δ_rH°(0 K) = 36748.3633 ± 0.0018 cm-1	Piszczatowski 2009, note unc
13.2	108.1	[D2]+ (g) → D (g) + D+ (g)	Δ_rH°(0 K) = 21711.5833 ± 0.002 cm-1	Moss 1993a, Leach 1995, est unc
12.4	111.1	[HD]+ (g) → H+ (g) + D (g)	Δ_rH°(0 K) = 21516.0696 ± 0.002 cm-1	Moss 1993, Moss 1993a, Leach 1995, est unc
9.5	109.10	HD (g) → H (g) + D (g)	Δ_rH°(0 K) = 36405.7828 ± 0.0020 cm-1	Pachucki 2010, note unc
4.4	105.3	D (g) → D+ (g)	Δ_rH°(0 K) = 109708.61455299 ± 0.00000020 cm-1	Sprecher 2010, note unc
3.9	104.4	D2 (g) → [D2]+ (g)	Δ_rH°(0 K) = 124745.39407 ± 0.0011 cm-1	Liu 2010, note unc
2.8	110.6	HD (g) → [HD]+ (g)	Δ_rH°(0 K) = 124568.48581 ± 0.00072 cm-1	Sprecher 2010, Sprecher 2013, Evenson 1988, Hannemann 2006, note unc
2.5	66.13	H2 (g) → [H2]+ (g)	Δ_rH°(0 K) = 124417.49113 ± 0.00074 cm-1	Liu 2012, note unc
2.0	105.1	D (g) → D+ (g)	Δ_rH°(0 K) = 109708.616541 ± 0.000008 (×1.477) cm-1	Erickson 1977, note std dev

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [HD]+ (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
75.3	Deuterium hydride	HD (g)	0.328	0.319	± 0.000	kJ/mol	3.022042 ± 0.000070	13983-20-5*0
63.5	Deuterium atom cation	D+ (g)	1532.210	1534.123	± 0.000	kJ/mol	2.01355319809 ± 0.00000000040	14464-47-2*0
51.8	Deuterium atom	D (g)	219.804	221.717	± 0.000	kJ/mol	2.01410177800 ± 0.00000000040	16873-17-9*0
28.9	Hydron	H+ (g)	1528.084	1530.047	± 0.000	kJ/mol	1.007391 ± 0.000070	12408-02-5*0
22.6	Dihydrogen cation	[H2]+ (g)	1488.364	1488.480	± 0.000	kJ/mol	2.01533 ± 0.00014	12184-90-6*0
21.4	Deuterium molecule cation	[D2]+ (g)	1492.286	1492.361	± 0.000	kJ/mol	4.02765497609 ± 0.00000000080	12184-84-8*0
13.3	Dihydrogen cation	[H2]+ (g, para)	1488.364	1488.480	± 0.000	kJ/mol	2.01533 ± 0.00014	12184-90-6*2
13.1	Dihydrogen	H2 (g, ortho)	1.417	0.019	± 0.000	kJ/mol	2.01588 ± 0.00014	1333-74-0*1
12.0	Hydrogen atom	H (g)	216.034	217.998	± 0.000	kJ/mol	1.007940 ± 0.000070	12385-13-6*0
11.8	Dihydrogen cation	[H2]+ (g, ortho)	1489.060	1488.480	± 0.000	kJ/mol	2.01533 ± 0.00014	12184-90-6*1

Most Influential reactions involving [HD]+ (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
0.823	110.6	HD (g) → [HD]+ (g)	Δ_rH°(0 K) = 124568.48581 ± 0.00072 cm-1	Sprecher 2010, Sprecher 2013, Evenson 1988, Hannemann 2006, note unc
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
0.233	111.1	[HD]+ (g) → H+ (g) + D (g)	Δ_rH°(0 K) = 21516.0696 ± 0.002 cm-1	Moss 1993, Moss 1993a, Leach 1995, est unc
0.005	110.3	HD (g) → [HD]+ (g)	Δ_rH°(0 K) = 124568.481 ± 0.012 cm-1	Shiner 1993, Gilligan 1992
0.002	110.2	HD (g) → [HD]+ (g)	Δ_rH°(0 K) = 124568.479 ± 0.020 cm-1	Gilligan 1992
0.002	110.4	HD (g) → [HD]+ (g)	Δ_rH°(0 K) = 124568.490 ± 0.020 cm-1	Kolos 1994, est unc
0.000	110.5	HD (g) → [HD]+ (g)	Δ_rH°(0 K) = 124568.491 ± 0.034 cm-1	Greetham 2003, Moss 1993, note unc
0.000	110.1	HD (g) → [HD]+ (g)	Δ_rH°(0 K) = 124568.5 ± 0.6 cm-1	Takezawa 1972, Herzberg 1972, Takezawa 1975, Dabrowski 1976

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. 1.140 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
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.