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

This version of ATcT results was generated from an expansion of version 1.122e [4] to include results centered on the determination of the appearance energy of CH3+ from CH4. [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
Hypobromous acid cation[HOBr]+ (g)O[Br+]974.89964.27± 0.53kJ/mol96.9108 ±
0.0010
154804-02-1*0

Representative Geometry of [HOBr]+ (g)

spin ON           spin OFF
          

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

The 20 contributors listed below account only for 83.2% of the provenance of ΔfH° of [HOBr]+ (g).
A total of 34 contributors would be needed to account for 90% of the provenance.

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
15.51045.2 HOBr (g) → [HOBr]+ (g) ΔrH°(0 K) = 10.638 ± 0.003 eVRuscic 1994a
14.91062.1 HOBr (g) Cl (g) → BrCl (g) OH (g) ΔrG°(298.15 K) = -10.14 ± 1.04 kJ/molLoewenstein 1984, Kukui 1996, Monks 1993a, Loewenstein 1984
14.21051.10 HOBr (g) HCl (g) → HOCl (g) HBr (g) ΔrH°(0 K) = 9.94 ± 0.25 kcal/molTrogolo 2015, est unc
7.61044.7 HOBr (g) → H (g) O (g) Br (g) ΔrH°(0 K) = 151.19 ± 0.35 kcal/molTrogolo 2015, est unc
7.51048.6 H2O (g) Br (g) → HOBr (g) H (g) ΔrH°(0 K) = 68.26 ± 0.35 kcal/molTrogolo 2015, est unc
5.51045.1 HOBr (g) → [HOBr]+ (g) ΔrH°(0 K) = 10.642 ± 0.005 eVRuscic 1994
2.71040.1 BrOBr (g) H2O (g) → 2 HOBr (g) ΔrG°(298.15 K) = 9.70 ± 1.2 kJ/molHassanzadeh 1997, Orlando 1995
2.51044.6 HOBr (g) → H (g) O (g) Br (g) ΔrH°(0 K) = 151.16 ± 0.60 kcal/molDenis 2006, est unc
1.81022.3 BrO (g) → [BrO]+ (g) ΔrH°(0 K) = 241.1 ± 0.8 kcal/molFrancisco 1998
1.71039.4 BrOBr (g) → 2 Br (g) O (g) ΔrH°(0 K) = 85.54 ± 1.0 (×1.091) kcal/molGrant 2010
1.11052.1 HOBr (g) HCl (g) → HOCl (g) HBr (g) ΔrH°(298.15 K) = 10.81 ± 0.60 (×1.445) kcal/molDenis 2006, est unc
1.01041.1 BrOBr (g) → [BrO]+ (g) Br (g) ΔrH°(0 K) = 11.778 ± 0.014 eVThorn 1996a, AE corr
0.91060.1 HOBr (g) → Br+ (g) OH (g) ΔrH°(0 K) = 13.915 ± 0.018 (×2.378) eVRuscic 1994a
0.91061.1 HOBr (g) → Br (g) OH (g) ΔrH°(0 K) = 17227 ± 350 cm-1Lock 1996
0.8946.2 Br2 (cr,l) → Br2 (g) ΔrH°(298.15 K) = 7.386 ± 0.027 kcal/molHildenbrand 1958
0.81039.2 BrOBr (g) → 2 Br (g) O (g) ΔrH°(0 K) = 86.94 ± 1.60 kcal/molRuscic G4
0.81042.4 BrBrO (g) → 2 Br (g) O (g) ΔrH°(0 K) = 71.36 ± 1.0 (×1.269) kcal/molGrant 2010
0.71056.4 HOBr (g) [OH]- (g) → H2O (g) [BrO]- (g) ΔrH°(0 K) = -33.62 ± 1.0 kcal/molRuscic G4
0.71039.1 BrOBr (g) → 2 Br (g) O (g) ΔrH°(0 K) = 87.57 ± 1.72 kcal/molRuscic G3X
0.71058.4 HOBr (g) [ClO]- (g) → HOCl (g) [BrO]- (g) ΔrH°(0 K) = -0.90 ± 1.0 kcal/molRuscic G4

Top 10 species with enthalpies of formation correlated to the ΔfH° of [HOBr]+ (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
88.3 Hypobromous acidHOBr (g)OBr-51.63-62.11± 0.47kJ/mol96.9113 ±
0.0010
13517-11-8*0
52.3 Bromo hypobromiteBrOBr (g)BrOBr120.3103.8± 1.2kJ/mol175.8074 ±
0.0020
21308-80-5*0
32.3 Oxobromonium[BrO]+ (g)Br[O+]1139.31131.5± 1.5kJ/mol95.9029 ±
0.0010
142315-39-7*0
24.0 Bromosyl bromideBrBrO (g)BrBr[O]178.8163.0± 2.1kJ/mol175.8074 ±
0.0020
68322-97-4*0
10.1 Hypobromite[BrO]- (g)Br[O-]-96.15-103.63± 0.53kJ/mol95.9039 ±
0.0010
14380-62-2*0
9.7 DibromineBr2 (g)BrBr45.6730.88± 0.11kJ/mol159.8080 ±
0.0020
7726-95-6*0
9.7 Bromine atomBr (g, 2P1/2)[Br]161.998155.935± 0.056kJ/mol79.90400 ±
0.00100
10097-32-2*2
9.7 Bromine atomBr (g, 2P3/2)[Br]117.914111.851± 0.056kJ/mol79.90400 ±
0.00100
10097-32-2*1
9.7 Bromine atomBr (g)[Br]117.914111.851± 0.056kJ/mol79.90400 ±
0.00100
10097-32-2*0
9.7 BromideBr- (g)[Br-]-206.623-212.686± 0.056kJ/mol79.90455 ±
0.00100
24959-67-9*0

Most Influential reactions involving [HOBr]+ (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
0.7181045.2 HOBr (g) → [HOBr]+ (g) ΔrH°(0 K) = 10.638 ± 0.003 eVRuscic 1994a
0.2581045.1 HOBr (g) → [HOBr]+ (g) ΔrH°(0 K) = 10.642 ± 0.005 eVRuscic 1994
0.0161045.3 HOBr (g) → [HOBr]+ (g) ΔrH°(0 K) = 10.63 ± 0.02 eVMonks 1994a
0.0061046.4 [HOBr]+ (g) → H (g) O (g) Br (g) ΔrH°(0 K) = -94.49 ± 1.60 kcal/molRuscic G4
0.0051046.3 [HOBr]+ (g) → H (g) O (g) Br (g) ΔrH°(0 K) = -94.84 ± 1.72 kcal/molRuscic G3X
0.0011045.7 HOBr (g) → [HOBr]+ (g) ΔrH°(0 K) = 10.646 ± 0.073 eVRuscic G4
0.0001045.6 HOBr (g) → [HOBr]+ (g) ΔrH°(0 K) = 10.685 ± 0.093 eVRuscic G3X
0.0001045.8 HOBr (g) → [HOBr]+ (g) ΔrH°(0 K) = 10.738 ± 0.099 eVRuscic CBS-n
0.0001045.10 HOBr (g) → [HOBr]+ (g) ΔrH°(0 K) = 10.723 ± 0.1 eVMintz 2005, est unc
0.0001045.9 HOBr (g) → [HOBr]+ (g) ΔrH°(0 K) = 10.714 ± 0.1 eVMintz 2005, est unc
0.0001045.11 HOBr (g) → [HOBr]+ (g) ΔrH°(0 K) = 10.678 ± 0.1 eVYockel 2004, est unc


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. 1.122h of the Thermochemical Network (2020); available at ATcT.anl.gov
4   J. P. Porterfield, D. H. Bross, B. Ruscic, J. H. Thorpe, T. L. Nguyen, J. H. Baraban, J. F. Stanton, J. W. Daily, and G. B. Ellison,
Thermal Decomposition of Potential Ester Biofuels, Part I: Methyl Acetate and Methyl Butanoate.
J. Chem. Phys. A 121, 4658-4677 (2017) [DOI: 10.1021/acs.jpca.7b02639] (Veronica Vaida Festschrift)
5   Y.-C. Chang, B. Xiong, D. H. Bross, B. Ruscic, and C. Y. Ng,
A Vacuum Ultraviolet laser Pulsed Field Ionization-Photoion Study of Methane (CH4): Determination of the Appearance Energy of Methylium From Methane with Unprecedented Precision and the Resulting Impact on the Bond Dissociation Energies of CH4 and CH4+.
Phys. Chem. Chem. Phys. 19, 9592-9605 (2017) [DOI: 10.1039/c6cp08200a] (part of 2017 PCCP Hot Articles collection)
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.