Selected ATcT [1, 2] enthalpy of formation based on version 1.122p of the Thermochemical Network [3]

This version of ATcT results was generated from an expansion of version 1.122o [4] to include an updated enthalpy of formation for Hydrazine. [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
Oxonium[H3O]+ (g)[OH3+]605.84599.09± 0.17kJ/mol19.02267 ±
0.00037		13968-08-6*0

Representative Geometry of [H3O]+ (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of [H3O]+ (g)

The 8 contributors listed below account for 90.0% of the provenance of ΔfH° of [H3O]+ (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
68.4202.3 (H2O)2 (g) → [H3O]+ (g) + OH (g) ΔrH°(0 K) = 11.7556 ± 0.0020 eVBodi 2014
15.9169.15 [H3O]+ (g) → H2O (g) + H+ (g) ΔrH°(0 K) = 683.5 ± 0.4 kJ/molBodi 2014
2.52013.1 [CH3CH2]+ (g) + H2O (g) → [H3O]+ (g) + CH2CH2 (g) ΔrG°(298.15 K) = -1.8 ± 0.2 kcal/molBohme 1981, 3rd Law
1.0118.2 1/2 O2 (g) + H2 (g) → H2O (cr,l) ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/molRossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
0.62013.2 [CH3CH2]+ (g) + H2O (g) → [H3O]+ (g) + CH2CH2 (g) ΔrG°(373 K) = -1.4 ± 0.4 kcal/molLeito 2010
0.5169.8 [H3O]+ (g) → H2O (g) + H+ (g) ΔrH°(0 K) = 163.7 ± 0.5 kcal/molPeterson 1998, note unc2
0.51388.10 [NH4]+ (g) + H2O (g) → NH3 (g) + [H3O]+ (g) ΔrH°(0 K) = 38.8 ± 0.5 kcal/molPeterson 1998, note unc2
0.3202.1 (H2O)2 (g) → [H3O]+ (g) + OH (g) ΔrH°(0 K) = 11.73 ± 0.03 eVNg 1977

Top 10 species with enthalpies of formation correlated to the ΔfH° of [H3O]+ (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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
100.0 Oxonium[H3O]+ (g, para)[OH3+]605.84599.09± 0.17kJ/mol19.02267 ±
0.00037		13968-08-6*2
100.0 Oxonium[H3O]+ (g, ortho)[OH3+]605.90599.09± 0.17kJ/mol19.02267 ±
0.00037		13968-08-6*1
16.1 Water dimer(H2O)2 (g)O.O-491.086-499.125± 0.052kJ/mol36.03056 ±
0.00066		25655-83-8*0
16.0 WaterH2O (g)O-238.933-241.836± 0.026kJ/mol18.01528 ±
0.00033		7732-18-5*0
16.0 Oxonium[H3O]+ (aq)[OH3+]-285.830± 0.026kJ/mol19.02267 ±
0.00037		13968-08-6*800
16.0 WaterH2O (cr,l)O-286.302-285.830± 0.026kJ/mol18.01528 ±
0.00033		7732-18-5*500
16.0 WaterH2O (cr, l, eq.press.)O-286.304-285.832± 0.026kJ/mol18.01528 ±
0.00033		7732-18-5*499
16.0 WaterH2O (l)O-285.830± 0.026kJ/mol18.01528 ±
0.00033		7732-18-5*590
16.0 WaterH2O (l, eq.press.)O-285.832± 0.026kJ/mol18.01528 ±
0.00033		7732-18-5*589
16.0 WaterH2O (g, para)O-238.933-241.836± 0.026kJ/mol18.01528 ±
0.00033		7732-18-5*2

Most Influential reactions involving [H3O]+ (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
1.000173.1 [H3O]+ (g, para) → [H3O]+ (g) ΔrH°(0 K) = 0 ± 0 cm-1triv, Bogey 1985
0.702202.3 (H2O)2 (g) → [H3O]+ (g) + OH (g) ΔrH°(0 K) = 11.7556 ± 0.0020 eVBodi 2014
0.290176.5 (H2O)(H) (g, vdW) → [H3O]+ (g) ΔrH°(0 K) = 6.467 ± 0.040 eVRuscic W1RO
0.163169.15 [H3O]+ (g) → H2O (g) + H+ (g) ΔrH°(0 K) = 683.5 ± 0.4 kJ/molBodi 2014
0.1422013.1 [CH3CH2]+ (g) + H2O (g) → [H3O]+ (g) + CH2CH2 (g) ΔrG°(298.15 K) = -1.8 ± 0.2 kcal/molBohme 1981, 3rd Law
0.1221012.4 [HBrH]+ (g) + H2O (g) → HBr (g) + [H3O]+ (g) ΔrH°(0 K) = -25.48 ± 1.0 kcal/molRuscic G4
0.1212423.5 [CH3OH2]+ (g) + H2O (g) → CH3OH (g) + [H3O]+ (g) ΔrH°(0 K) = 15.55 ± 0.8 kcal/molRuscic W1RO
0.114253.8 [H2OOH]+ (g, trans) + H2O (g) → H2O2 (g) + [H3O]+ (g) ΔrH°(0 K) = -5.35 ± 0.8 kcal/molRuscic W1RO
0.098683.7 [HClH]+ (g) + H2O (g) → HCl (g) + [H3O]+ (g) ΔrH°(0 K) = -30.97 ± 0.8 kcal/molRuscic W1U, Ruscic W1RO
0.087176.2 (H2O)(H) (g, vdW) → [H3O]+ (g) ΔrH°(0 K) = 6.481 ± 0.073 eVRuscic G4
0.0865539.5 [NH2CO]+ (g) + H2O (g) → HNCO (g) + [H3O]+ (g) ΔrH°(0 K) = 8.16 ± 0.8 kcal/molRuscic W1RO
0.0851012.3 [HBrH]+ (g) + H2O (g) → HBr (g) + [H3O]+ (g) ΔrH°(0 K) = -25.56 ± 1.2 kcal/molRuscic G3X
0.082176.4 (H2O)(H) (g, vdW) → [H3O]+ (g) ΔrH°(0 K) = 6.492 ± 0.075 eVRuscic CBS-n
0.0772423.4 [CH3OH2]+ (g) + H2O (g) → CH3OH (g) + [H3O]+ (g) ΔrH°(0 K) = 15.36 ± 1.0 kcal/molRuscic CBS-n
0.0772423.2 [CH3OH2]+ (g) + H2O (g) → CH3OH (g) + [H3O]+ (g) ΔrH°(0 K) = 15.49 ± 1.0 kcal/molRuscic G4
0.073253.7 [H2OOH]+ (g, trans) + H2O (g) → H2O2 (g) + [H3O]+ (g) ΔrH°(0 K) = -5.67 ± 1.0 kcal/molRuscic CBS-n
0.073253.4 [H2OOH]+ (g, trans) + H2O (g) → H2O2 (g) + [H3O]+ (g) ΔrH°(0 K) = -5.35 ± 1.0 kcal/molRuscic G4
0.0721012.5 [HBrH]+ (g) + H2O (g) → HBr (g) + [H3O]+ (g) ΔrH°(0 K) = -26.71 ± 1.3 kcal/molRuscic CBS-n
0.069493.6 [HFH]+ (g, singlet) + H2O (g) → HF (g) + [H3O]+ (g) ΔrH°(0 K) = -48.08 ± 0.8 kcal/molRuscic W1RO, Ruscic W1U
0.063683.4 [HClH]+ (g) + H2O (g) → HCl (g) + [H3O]+ (g) ΔrH°(0 K) = -30.33 ± 1.0 kcal/molRuscic G4
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 21st 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. 1.122p of the Thermochemical Network (2020); available at ATcT.anl.gov
4   P. B. Changala, T. L. Nguyen, J. H. Baraban, G. B. Ellison, J. F. Stanton, D. H. Bross, and B. Ruscic,
Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide.
J. Phys. Chem. A 121, 8799-8806 (2017) [DOI: 10.1021/acs.jpca.7b06221] (highlighted on the journal cover)
5   D. Feller, D. H. Bross, and B. Ruscic,
Enthalpy of Formation of N2H4 (Hydrazine) Revisited.
J. Phys. Chem. A 121, 6187-6198 (2017) [DOI: 10.1021/acs.jpca.7b06017]
6   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]
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 [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.