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

This version of ATcT results was partially described in Ruscic et al. [4], and was also used for the initial development of high-accuracy ANLn composite electronic structure methods [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
Bromosyl bromideBrBrO (g)BrBr[O]180.5164.7± 2.3kJ/mol175.8074 ±
0.0020		68322-97-4*0

Representative Geometry of BrBrO (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of BrBrO (g)

The 9 contributors listed below account for 91.1% of the provenance of ΔfH° of BrBrO (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
27.9839.2 BrBrO (g) → 2 Br (g) + O (g) ΔrH°(0 K) = 71.36 ± 1.0 kcal/molGrant 2010
24.4840.4 BrBrO (g) → BrOBr (g) ΔrH°(0 K) = -14.4 ± 0.8 kcal/molLee 1995c
15.6840.2 BrBrO (g) → BrOBr (g) ΔrH°(0 K) = -14.18 ± 1.0 kcal/molGrant 2010
6.9840.3 BrBrO (g) → BrOBr (g) ΔrH°(0 K) = -13.9 ± 1.5 kcal/molGrein 2010, est unc
5.1839.1 BrBrO (g) → 2 Br (g) + O (g) ΔrH°(0 K) = 74.53 ± 1.72 (×1.354) kcal/molRuscic G3X
4.1837.3 BrOBr (g) + H2O (g) → 2 HOBr (g) ΔrG°(298.15 K) = 9.70 ± 1.2 kJ/molHassanzadeh 1997, Orlando 1995
2.8840.1 BrBrO (g) → BrOBr (g) ΔrH°(0 K) = -11.91 ± 1.4 (×1.682) kcal/molRuscic G3X
2.2857.1 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
1.7836.2 BrOBr (g) → 2 Br (g) + O (g) ΔrH°(0 K) = 85.54 ± 1.0 kcal/molGrant 2010

Top 10 species with enthalpies of formation correlated to the ΔfH° of BrBrO (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
42.9 Dibromine monoxideBrOBr (g)BrOBr120.9104.4± 1.3kJ/mol175.8074 ±
0.0020		21308-80-5*0
27.8 Hypobromous acidHOBr (g)OBr-51.38-61.85± 0.57kJ/mol96.9113 ±
0.0010		13517-11-8*0
27.8 Bromosyl ion[BrO]+ (g)Br[O+]1139.51131.7± 1.6kJ/mol95.9029 ±
0.0010		142315-39-7*0
25.5 Hypobromous acid cation[HOBr]+ (g)O[Br+]975.16964.58± 0.62kJ/mol96.9108 ±
0.0010		154804-02-1*0
4.8 BromideBr- (g)[Br-]-206.620-212.683± 0.056kJ/mol79.90455 ±
0.00100		24959-67-9*0
4.8 DibromineBr2 (g)BrBr45.6830.89± 0.11kJ/mol159.8080 ±
0.0020		7726-95-6*0
4.8 Bromine atomBr (g, 2P1/2)[Br]162.001155.938± 0.056kJ/mol79.90400 ±
0.00100		10097-32-2*2
4.8 Bromine atomBr (g, 2P3/2)[Br]117.917111.854± 0.056kJ/mol79.90400 ±
0.00100		10097-32-2*1
4.8 Bromine atomBr (g)[Br]117.917111.854± 0.056kJ/mol79.90400 ±
0.00100		10097-32-2*0
4.8 BromoniumBr+ (g)[Br+]1257.7771251.714± 0.056kJ/mol79.90345 ±
0.00100		22541-56-6*0

Most Influential reactions involving BrBrO (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
0.368840.4 BrBrO (g) → BrOBr (g) ΔrH°(0 K) = -14.4 ± 0.8 kcal/molLee 1995c
0.280839.2 BrBrO (g) → 2 Br (g) + O (g) ΔrH°(0 K) = 71.36 ± 1.0 kcal/molGrant 2010
0.235840.2 BrBrO (g) → BrOBr (g) ΔrH°(0 K) = -14.18 ± 1.0 kcal/molGrant 2010
0.104840.3 BrBrO (g) → BrOBr (g) ΔrH°(0 K) = -13.9 ± 1.5 kcal/molGrein 2010, est unc
0.051839.1 BrBrO (g) → 2 Br (g) + O (g) ΔrH°(0 K) = 74.53 ± 1.72 (×1.354) kcal/molRuscic G3X
0.042840.1 BrBrO (g) → BrOBr (g) ΔrH°(0 K) = -11.91 ± 1.4 (×1.682) kcal/molRuscic G3X
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. 1.122 of the Thermochemical Network (2016); available at ATcT.anl.gov
4   B. Ruscic,
Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry.
J. Phys. Chem. A 119, 7810-7837 (2015) [DOI: 10.1021/acs.jpca.5b01346]
5   S. J. Klippenstein, L. B. Harding, and B. Ruscic,
Ab initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species.
J. Phys. Chem. A 121, 6580-6602 (2017) [DOI: 10.1021/acs.jpca.7b05945]
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.