Selected ATcT [1, 2] enthalpy of formation based on version 1.122b of the Thermochemical Network [3] This version of ATcT results was generated from an expansion of version 1.122 [4][5] to include the best possible isomerization of HCN and HNC [6].
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Species Name |
Formula |
Image |
ΔfH°(0 K) |
ΔfH°(298.15 K) |
Uncertainty |
Units |
Relative Molecular Mass |
ATcT ID |
Chloride | Cl- (g) | | -228.953 | -227.346 | ± 0.0021 | kJ/mol | 35.45325 ± 0.00090 | 16887-00-6*0 |
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Representative Geometry of Cl- (g) |
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spin ON spin OFF |
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Top contributors to the provenance of ΔfH° of Cl- (g)The 4 contributors listed below account for 93.0% of the provenance of ΔfH° of Cl- (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.
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Top 10 species with enthalpies of formation correlated to the ΔfH° of Cl- (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.
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Correlation Coefficent (%) | Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass | ATcT ID | 36.5 | Chlorine atom | Cl (g) | | 119.621 | 121.302 | ± 0.0011 | kJ/mol | 35.45270 ± 0.00090 | 22537-15-1*0 | 36.5 | Chlorine atom | Cl (g, 2P3/2) | | 119.621 | 121.228 | ± 0.0011 | kJ/mol | 35.45270 ± 0.00090 | 22537-15-1*1 | 36.5 | Chlorine atom | Cl (g, 2P1/2) | | 130.176 | 131.783 | ± 0.0011 | kJ/mol | 35.45270 ± 0.00090 | 22537-15-1*2 | 36.1 | Hydrogen chloride | HCl (g) | | -91.989 | -92.173 | ± 0.0062 | kJ/mol | 36.46064 ± 0.00090 | 7647-01-0*0 | 23.6 | Chlorine atom cation | Cl+ (g) | | 1370.806 | 1372.602 | ± 0.0011 | kJ/mol | 35.45215 ± 0.00090 | 24203-47-2*0 | 13.7 | Chloroniumyl ion | [HCl]+ (g) | | 1137.797 | 1137.731 | ± 0.0051 | kJ/mol | 36.46009 ± 0.00090 | 12258-94-5*0 | 8.5 | Hydrogen chloride | HCl (aq) | | | -166.994 | ± 0.023 | kJ/mol | 36.46064 ± 0.00090 | 7647-01-0*800 | 8.5 | Chloride | Cl- (aq) | | | -166.994 | ± 0.023 | kJ/mol | 35.45325 ± 0.00090 | 16887-00-6*800 | 8.2 | Hydrogen chloride | HCl (aq, 2439 H2O) | | | -166.714 | ± 0.024 | kJ/mol | 36.46064 ± 0.00090 | 7647-01-0*951 | 8.1 | Hydrogen chloride | HCl (aq, 2000 H2O) | | | -166.685 | ± 0.024 | kJ/mol | 36.46064 ± 0.00090 | 7647-01-0*841 |
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Most Influential reactions involving Cl- (g)Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.
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Influence Coefficient | TN ID | Reaction | Measured Quantity | Reference | 0.785 | 590.2 | Cl- (g) → Cl (g)  | ΔrH°(0 K) = 29138.59 ± 0.22 cm-1 | Berzinsh 1995 | 0.559 | 603.1 | HCl (g) → H+ (g) + Cl- (g)  | ΔrH°(0 K) = 116289.0 ± 0.6 cm-1 | Martin 1998, note HCl | 0.248 | 603.2 | HCl (g) → H+ (g) + Cl- (g)  | ΔrH°(0 K) = 116287.7 ± 0.9 cm-1 | Hu 2003, note HCl | 0.221 | 3060.1 | HC(O)OH (g) + Cl- (g) → [HC(O)O]- (g) + HCl (g)  | ΔrG°(600 K) = 8.4 ± 0.2 (×1.414) kcal/mol | Cumming 1978 | 0.152 | 590.1 | Cl- (g) → Cl (g)  | ΔrH°(0 K) = 29138.3 ± 0.5 cm-1 | Trainham 1987, Larson 1988 | 0.082 | 611.2 | 2 HCl (g) → [HClH]+ (g) + Cl- (g)  | ΔrH°(0 K) = 199.92 ± 0.8 kcal/mol | Ruscic W1U, Ruscic W1RO | 0.059 | 587.1 | Cl2 (g) → Cl+ (g) + Cl- (g)  | ΔrH°(0 K) = 95451.6 ± 1.1 cm-1 | Mollet 2010 | 0.056 | 925.4 | HOI (g) + Cl- (g) → HOCl (g) + I- (g)  | ΔrH°(0 K) = 7.24 ± 2 kcal/mol | Ren 2002, est unc | 0.053 | 611.1 | 2 HCl (g) → [HClH]+ (g) + Cl- (g)  | ΔrH°(0 K) = 200.42 ± 1.0 kcal/mol | Ruscic G4 | 0.023 | 925.3 | HOI (g) + Cl- (g) → HOCl (g) + I- (g)  | ΔrH°(0 K) = 6.51 ± 3.1 kcal/mol | Ruscic unpub | 0.023 | 925.2 | HOI (g) + Cl- (g) → HOCl (g) + I- (g)  | ΔrH°(0 K) = 6.45 ± 3.1 kcal/mol | Ruscic unpub | 0.019 | 925.1 | HOI (g) + Cl- (g) → HOCl (g) + I- (g)  | ΔrH°(0 K) = 7.15 ± 3.4 kcal/mol | Ruscic unpub | 0.017 | 929.1 | HOI (g) + Cl- (g) → HOCl (g) + I- (g)  | ΔrH°(0 K) = 23.9 ± 15 kJ/mol | Hassanzadeh 1997, est unc | 0.013 | 913.1 | [IO]- (g) + Cl- (g) → [ClO]- (g) + I- (g)  | ΔrH°(0 K) = 34.4 ± 6 (×1.61) kJ/mol | Hassanzadeh 1997, est unc | 0.009 | 673.3 | [ClO]- (g) → Cl- (g) + O (g)  | ΔrH°(0 K) = 32.72 ± 0.3 kcal/mol | Peterson 2006 | 0.004 | 593.1 | [Cl2]- (g) → Cl- (g) + Cl (g)  | ΔrH°(0 K) = 1.35 ± 0.20 eV | Dispert 1977 | 0.004 | 594.1 | Cl- (g) + Cl2 (g) → [Cl2]- (g) + Cl (g)  | ΔrH°(0 K) = 1.34 ± 0.20 eV | Hughes 1973 | 0.004 | 850.4 | HOBr (g) + Cl- (g) → HOCl (g) + Br- (g)  | ΔrH°(0 K) = 1.43 ± 2 kcal/mol | Ren 2002, est unc | 0.004 | 3395.2 | CH3Cl (g) + F- (g) → CH3F (g) + Cl- (g)  | ΔrH°(0 K) = -31.15 ± 1.1 kcal/mol | Parthiban 2001a, Parthiban 2002 | 0.003 | 3395.1 | CH3Cl (g) + F- (g) → CH3F (g) + Cl- (g)  | ΔrH°(0 K) = -31.74 ± 1.2 kcal/mol | Parthiban 2001a, Parthiban 2002 |
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References
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1
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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]
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2
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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]
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3
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B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.122b of the Thermochemical Network (2016); available at ATcT.anl.gov |
4
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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]
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5
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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]
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6
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T. L. Nguyen, J. H. Baraban, B. Ruscic, and J. F. Stanton,
On the HCN – HNC Energy Difference.
J. Phys. Chem. A 119, 10929-10934 (2015)
[DOI: 10.1021/acs.jpca.5b08406]
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7
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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]
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Formula
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The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.
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Uncertainties
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The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [7]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.0005 kJ/mol.
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Website Functionality Credits
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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/.
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Acknowledgement
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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.
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