Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

Deuterium atom

Formula: D (g)

CAS RN: 16873-17-9

ATcT ID: 16873-17-9*0

SMILES: [2H]

InChI: InChI=1S/H/i1+1

InChIKey: YZCKVEUIGOORGS-OUBTZVSYSA-N

Hills Formula: D1

2D Image:

Aliases: D; Deuterium atom; Deuterium; Atomic deuterium; Deuterium radical; Monodeuterium; D-atom

Relative Molecular Mass: 2.01410177800 ± 0.00000000040

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
219.804	221.717	± 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 3 contributors listed below account for 93.5% 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
62.0	98.10	D2 (g) → 2 D (g)	Δ_rH°(0 K) = 36748.3633 ± 0.0018 cm-1	Piszczatowski 2009, note unc
24.2	103.1	[D2]+ (g) → D (g) + D+ (g)	Δ_rH°(0 K) = 21711.5833 ± 0.002 cm-1	Moss 1993a, Leach 1995, est unc
7.2	99.4	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
62.5	Deuterium atom cation	D+ (g)	1532.210	1534.123	± 0.000	kJ/mol	2.01355319809 ± 0.00000000040	14464-47-2*0
51.5	Deuterium hydride cation	[HD]+ (g)	1490.498	1490.587	± 0.000	kJ/mol	3.021493 ± 0.000070	12181-16-7*0
46.6	Deuterium hydride	HD (g)	0.328	0.319	± 0.000	kJ/mol	3.022042 ± 0.000070	13983-20-5*0
29.0	Deuterium molecule cation	[D2]+ (g)	1492.286	1492.361	± 0.000	kJ/mol	4.02765497609 ± 0.00000000080	12184-84-8*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
0.868	101.2	D- (g) → D (g)	Δ_rH°(0 K) = 6086.7126 ± 0.2 cm-1	Cafiero 2003, Kinghorn 1997, est unc
0.620	98.10	D2 (g) → 2 D (g)	Δ_rH°(0 K) = 36748.3633 ± 0.0018 cm-1	Piszczatowski 2009, note unc
0.548	103.1	[D2]+ (g) → D (g) + D+ (g)	Δ_rH°(0 K) = 21711.5833 ± 0.002 cm-1	Moss 1993a, Leach 1995, est unc
0.525	100.3	D (g) → D+ (g)	Δ_rH°(0 K) = 109708.61455299 ± 0.00000020 cm-1	Sprecher 2010, note unc
0.357	104.10	HD (g) → H (g) + D (g)	Δ_rH°(0 K) = 36405.7828 ± 0.0020 cm-1	Pachucki 2010, note unc
0.240	100.1	D (g) → D+ (g)	Δ_rH°(0 K) = 109708.616541 ± 0.000008 (×1.477) cm-1	Erickson 1977, note std dev
0.233	106.1	[HD]+ (g) → H+ (g) + D (g)	Δ_rH°(0 K) = 21516.0696 ± 0.002 cm-1	Moss 1993, Moss 1993a, Leach 1995, est unc
0.096	101.1	D- (g) → D (g)	Δ_rH°(0 K) = 6086.2 ± 0.6 cm-1	Lykke 1991
0.014	104.8	HD (g) → H (g) + D (g)	Δ_rH°(0 K) = 36405.7814 ± 0.010 cm-1	Stanke 2009, Pachucki 2010, est unc
0.014	104.5	HD (g) → H (g) + D (g)	Δ_rH°(0 K) = 36405.775 ± 0.010 cm-1	Stoicheff 2001, note H2a
0.010	98.6	D2 (g) → 2 D (g)	Δ_rH°(0 K) = 36748.349 ± 0.005 (×2.768) cm-1	Stoicheff 2001, note H2a
0.008	98.8	D2 (g) → 2 D (g)	Δ_rH°(0 K) = 36748.364 ± 0.015 cm-1	Wolniewicz 1995, est unc
0.006	104.7	HD (g) → H (g) + D (g)	Δ_rH°(0 K) = 36405.787 ± 0.015 cm-1	Wolniewicz 1995, est unc
0.005	100.2	D (g) → D+ (g)	Δ_rH°(0 K) = 109708.607927 ± 0.01 cm-1	Garcia 1965
0.005	98.9	D2 (g) → 2 D (g)	Δ_rH°(0 K) = 36748.343 ± 0.010 (×2) cm-1	Zhang 2004
0.005	98.7	D2 (g) → 2 D (g)	Δ_rH°(0 K) = 36748.345 ± 0.020 cm-1	Kolos 1993, est unc
0.003	104.6	HD (g) → H (g) + D (g)	Δ_rH°(0 K) = 36405.763 ± 0.020 cm-1	Kolos 1993, est unc
0.000	104.9	HD (g) → H (g) + D (g)	Δ_rH°(0 K) = 36405.828 ± 0.010 (×4.555) cm-1	Zhang 2004
0.000	98.4	D2 (g) → 2 D (g)	Δ_rH°(0 K) = 36748.38 ± 0.07 cm-1	Balakrishnan 1992a, Balakrishnan 1994
0.000	98.5	D2 (g) → 2 D (g)	Δ_rH°(0 K) = 36748.32 ± 0.07 cm-1	Eyler 1993

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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
5		B. Ruscic and D. H. Bross, Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		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]
7		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		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 [8,9]).
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.