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
DibromineBr2 (g)BrBr45.6830.89± 0.11kJ/mol159.8080 ±
0.0020		7726-95-6*0

Representative Geometry of Br2 (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of Br2 (g)

The 1 contributors listed below account for 95.7% of the provenance of ΔfH° of Br2 (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
95.7752.2 Br2 (cr,l) → Br2 (g) ΔrH°(298.15 K) = 7.386 ± 0.027 kcal/molHildenbrand 1958

Top 10 species with enthalpies of formation correlated to the ΔfH° of Br2 (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 Bromine atomBr (g)[Br]117.917111.854± 0.056kJ/mol79.90400 ±
0.00100		10097-32-2*0
100.0 Bromine atomBr (g, 2P3/2)[Br]117.917111.854± 0.056kJ/mol79.90400 ±
0.00100		10097-32-2*1
100.0 Bromine atomBr (g, 2P1/2)[Br]162.001155.938± 0.056kJ/mol79.90400 ±
0.00100		10097-32-2*2
100.0 BromideBr- (g)[Br-]-206.620-212.683± 0.056kJ/mol79.90455 ±
0.00100		24959-67-9*0
99.4 BromoniumBr+ (g)[Br+]1257.7771251.714± 0.056kJ/mol79.90345 ±
0.00100		22541-56-6*0
93.6 Bromine monochlorideBrCl (g)BrCl21.88014.437± 0.060kJ/mol115.3567 ±
0.0013		13863-41-7*0
83.5 Iodine monobromideIBr (g)IBr49.71740.770± 0.067kJ/mol206.8085 ±
0.0010		7789-33-5*0
49.2 Diatomic bromine cation[Br2]+ (g)Br[Br+]1060.331045.38± 0.23kJ/mol159.8075 ±
0.0020		12595-71-0*0
29.9 DibromophosgeneCOBr2 (g)C(Br)(Br)=O-97.98-113.91± 0.37kJ/mol187.8181 ±
0.0022		593-95-3*0
27.6 Hydrogen bromideHBr (g)Br-27.81-35.66± 0.16kJ/mol80.9119 ±
0.0010		10035-10-6*0

Most Influential reactions involving Br2 (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
0.9974081.1 Br2 (g) + CH2F2 (g) → HBr (g) + CHF2Br (g) ΔrH°(298.15 K) = -9.54 ± 0.07 kcal/molOkafo 1974, as quoted by Cox 1970
0.9744107.1 C2H4 (g) + Br2 (g) → (CBrH2)2 (g) ΔrH°(298.15 K) = -28.90 ± 0.30 kcal/molConn 1938, as quoted by Cox 1970
0.957752.2 Br2 (cr,l) → Br2 (g) ΔrH°(298.15 K) = 7.386 ± 0.027 kcal/molHildenbrand 1958
0.8973869.3 CO (g) + Br2 (g) → COBr2 (g) ΔrG°(444 K) = 6.169 ± 0.088 kcal/molDunning 1972, 3rd Law
0.8903482.1 Br2 (g) + CCl3H (g) → HBr (g) + CCl3Br (g) ΔrH°(298.15 K) = -1.41 ± 0.10 kcal/molMendenhall 1973, as quoted by Pedley 1986
0.821753.13 Br2 (g) → 2 Br (g) ΔrH°(0 K) = 15895.537 ± 0.020 cm-1Gerstenkorn 1989, Br 79.90
0.708814.6 2 BrCl (g) → Br2 (g) + Cl2 (g) ΔrG°(295.15 K) = 5.419 ± 0.049 kJ/molTellinghuisen 2003, 3rd Law
0.456755.1 Br2 (g) → [Br2]+ (g) ΔrH°(0 K) = 10.518 ± 0.003 eVYencha 1995
0.444768.1 Br- (g) + Br2 (g) → [Br2]- (g) + Br (g) ΔrH°(0 K) = 0.84 ± 0.03 eVChupka 1971b
0.3273481.1 Br2 (g) + CCl4 (g) → BrCl (g) + CCl3Br (g) ΔrH°(298.15 K) = 8.84 ± 0.30 kcal/molMendenhall 1973, as quoted by Pedley 1986
0.164755.2 Br2 (g) → [Br2]+ (g) ΔrH°(0 K) = 10.515 ± 0.005 eVVan Lonkhuyzen 1984
0.164755.7 Br2 (g) → [Br2]+ (g) ΔrH°(0 K) = 10.516 ± 0.005 eVRuscic 1994
0.1393460.1 CF3Cl (g) + Br2 (g) → CF3Br (g) + BrCl (g) ΔrH°(298.15 K) = 10.49 ± 0.40 (×1.114) kcal/molCoomber 1967b, as quoted by Cox 1970
0.118812.9 2 BrCl (g) → Br2 (g) + Cl2 (g) ΔrG°(301.15 K) = 5.54 ± 0.12 kJ/molVesper 1934, 3rd Law, est unc
0.067753.2 Br2 (g) → 2 Br (g) ΔrH°(0 K) = 15895.53 ± 0.07 cm-1Barrow 1974, Br 79.90, est unc
0.067753.3 Br2 (g) → 2 Br (g) ΔrH°(0 K) = 15895.57 ± 0.07 cm-1Barrow 1974, Br 79.90, est unc
0.063882.1 I- (g) + Br2 (g) → [Br2]- (g) + I (g) ΔrH°(0 K) = 0.59 ± 0.03 (×2.65) eVChupka 1971b
0.059757.3 [Br2]- (g) → Br2 (g) ΔrH°(0 K) = 2.601 ± 0.082 eVRuscic G3B3
0.055757.4 [Br2]- (g) → Br2 (g) ΔrH°(0 K) = 2.618 ± 0.085 eVRuscic G3
0.055757.5 [Br2]- (g) → Br2 (g) ΔrH°(0 K) = 2.583 ± 0.085 eVRuscic 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.