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 |
|---|---|---|---|---|---|---|---|---|
| Peroxyhypochlorite | [ClOO]- (g) | ![ClO[O-]](../images/953.png) | -249.22 | -248.20 | ± 0.37 | kJ/mol | 67.4520 ± 0.0011 | 224299-14-3*0 |
Representative Geometry of [ClOO]- (g)
Top contributors to the provenance of ΔfH° of [ClOO]- (g)
The 19 contributors listed below account for 90.3% of the provenance of ΔfH° of [ClOO]- (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 |
|---|---|---|---|---|
| 9.2 | 805.9 | ClOO (g) → OClO (g) | ΔrH°(0 K) = -0.45 ± 0.25 kcal/mol | Karton 2009c, Karton 2011 |
| 8.5 | 810.10 | ClOO (g) → Cl (g) + O2 (g) | ΔrH°(0 K) = 4.00 ± 0.30 kcal/mol | Karton 2009c |
| 8.5 | 800.9 | ClOO (g) → 2 O (g) + Cl (g) | ΔrH°(0 K) = 121.88 ± 0.30 kcal/mol | Karton 2009c, Karton 2011 |
| 7.7 | 811.5 | ClOO (g) + H (g) → HO2 (g) + Cl (g) | ΔrH°(0 K) = -44.09 ± 0.30 kcal/mol | Karton 2009c |
| 7.2 | 813.4 | ClOO (g) + F (g) → FOO (g) + Cl (g) | ΔrH°(0 K) = -8.27 ± 0.30 kcal/mol | Karton 2009c |
| 4.8 | 810.9 | ClOO (g) → Cl (g) + O2 (g) | ΔrH°(0 K) = 3.64 ± 0.40 kcal/mol | Karton 2009c |
| 4.8 | 800.8 | ClOO (g) → 2 O (g) + Cl (g) | ΔrH°(0 K) = 121.41 ± 0.40 kcal/mol | Karton 2009c, Karton 2011 |
| 4.6 | 805.8 | ClOO (g) → OClO (g) | ΔrH°(0 K) = -0.90 ± 0.35 kcal/mol | Karton 2009c, Karton 2011 |
| 4.5 | 812.4 | ClOO (g) + OH (g) → HO2 (g) + ClO (g) | ΔrH°(0 K) = -5.57 ± 0.30 (×1.297) kcal/mol | Karton 2009c |
| 4.3 | 811.4 | ClOO (g) + H (g) → HO2 (g) + Cl (g) | ΔrH°(0 K) = -44.59 ± 0.40 kcal/mol | Karton 2009c |
| 4.3 | 812.3 | ClOO (g) + OH (g) → HO2 (g) + ClO (g) | ΔrH°(0 K) = -5.87 ± 0.40 kcal/mol | Karton 2009c |
| 4.0 | 813.3 | ClOO (g) + F (g) → FOO (g) + Cl (g) | ΔrH°(0 K) = -8.60 ± 0.40 kcal/mol | Karton 2009c |
| 3.5 | 805.7 | ClOO (g) → OClO (g) | ΔrH°(0 K) = -0.88 ± 0.40 kcal/mol | Karton 2009c, Karton 2011 |
| 2.4 | 810.8 | ClOO (g) → Cl (g) + O2 (g) | ΔrH°(0 K) = 3.75 ± 0.56 kcal/mol | Karton 2009c |
| 2.4 | 800.7 | ClOO (g) → 2 O (g) + Cl (g) | ΔrH°(0 K) = 121.26 ± 0.56 kcal/mol | Karton 2009c, Karton 2011 |
| 2.3 | 805.10 | ClOO (g) → OClO (g) | ΔrH°(0 K) = -0.8 ± 0.5 kcal/mol | Grant 2010, est unc |
| 2.2 | 811.3 | ClOO (g) + H (g) → HO2 (g) + Cl (g) | ΔrH°(0 K) = -44.67 ± 0.56 kcal/mol | Karton 2009c |
| 2.2 | 812.2 | ClOO (g) + OH (g) → HO2 (g) + ClO (g) | ΔrH°(0 K) = -5.89 ± 0.56 kcal/mol | Karton 2009c |
| 2.0 | 813.2 | ClOO (g) + F (g) → FOO (g) + Cl (g) | ΔrH°(0 K) = -8.50 ± 0.56 kcal/mol | Karton 2009c |
Top 10 species with enthalpies of formation correlated to the ΔfH° of [ClOO]- (g)
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 |
|---|---|---|---|---|---|---|---|---|---|
| 99.8 | Chlorodioxidanyl | ClOO (g) | ![ClO[O]](../images/360.png) | 103.91 | 102.82 | ± 0.37 | kJ/mol | 67.4515 ± 0.0011 | 17376-09-9*0 |
| 18.9 | Chlorine dioxide | OClO (g) |  | 101.33 | 98.86 | ± 0.27 | kJ/mol | 67.4515 ± 0.0011 | 10049-04-4*0 |
| 14.5 | Chlorite | [OClO]- (g) | ![O=[Cl-]=O](../images/784.png) | -105.62 | -107.79 | ± 0.35 | kJ/mol | 67.4520 ± 0.0011 | 14998-27-7*0 |
| 12.1 | Dioxidanyl | HO2 (g) | ![O[O]](../images/52.png) | 15.12 | 12.22 | ± 0.15 | kJ/mol | 33.00674 ± 0.00060 | 3170-83-0*0 |
| 11.6 | Fluorodioxidanyl | FOO (g) | ![FO[O]](../images/201.png) | 26.81 | 25.10 | ± 0.26 | kJ/mol | 50.99720 ± 0.00060 | 15499-23-7*0 |
| 11.1 | Perchloryl | OCl(O)O (g) | ![O=Cl(=O)[O]](../images/364.png) | 191.69 | 186.01 | ± 0.61 | kJ/mol | 83.4509 ± 0.0013 | 13932-10-0*0 |
| 9.5 | Chloryl ion | [OClO]+ (g) | ![O=[Cl+]=O](../images/1094.png) | 1100.15 | 1097.49 | ± 0.52 | kJ/mol | 67.4510 ± 0.0011 | 25052-55-5*0 |
| 4.6 | Chlorous acid | HOClO (g) |  | 25.73 | 20.68 | ± 0.63 | kJ/mol | 68.4594 ± 0.0011 | 13898-47-0*0 |
| 4.0 | Dioxidanide | [HO2]- (g) | ![O[O-]](../images/219.png) | -88.87 | -91.53 | ± 0.34 | kJ/mol | 33.00729 ± 0.00060 | 14691-59-9*0 |
| 3.7 | Difluorodioxidane | FOOF (g) |  | 35.27 | 31.55 | ± 0.41 | kJ/mol | 69.99561 ± 0.00060 | 7783-44-0*0 |
Most Influential reactions involving [ClOO]- (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 |
|---|---|---|---|---|
| 1.000 | 802.1 | [ClOO]- (g) → ClOO (g) | ΔrH°(0 K) = 3.6600 ± 0.0002 eV | Distelrath 2000 |
| 0.004 | 807.3 | [ClOO]- (g) → [OClO]- (g) | ΔrH°(0 K) = 33.56 ± 1.6 kcal/mol | Ruscic CBS-n |
| 0.001 | 804.3 | [ClOO]- (g) → 2 O (g) + Cl (g) | ΔrH°(0 K) = 205.79 ± 2.16 kcal/mol | Ruscic CBS-n |
| 0.001 | 807.4 | [ClOO]- (g) → [OClO]- (g) | ΔrH°(0 K) = 31.02 ± 1.2 (×2.768) kcal/mol | Ruscic W1RO |
| 0.000 | 807.1 | [ClOO]- (g) → [OClO]- (g) | ΔrH°(0 K) = 30.39 ± 1.4 (×2.828) kcal/mol | Ruscic G3X |
| 0.000 | 807.2 | [ClOO]- (g) → [OClO]- (g) | ΔrH°(0 K) = 29.50 ± 1.3 (×3.748) kcal/mol | Ruscic G4 |
| 0.000 | 804.4 | [ClOO]- (g) → 2 O (g) + Cl (g) | ΔrH°(0 K) = 202.12 ± 1.50 (×2.709) kcal/mol | Ruscic W1RO |
| 0.000 | 804.1 | [ClOO]- (g) → 2 O (g) + Cl (g) | ΔrH°(0 K) = 202.12 ± 1.72 (×2.378) kcal/mol | Ruscic G3X |
| 0.000 | 804.2 | [ClOO]- (g) → 2 O (g) + Cl (g) | ΔrH°(0 K) = 201.41 ± 1.60 (×3.018) kcal/mol | Ruscic G4 |
| 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] |
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.0005 kJ/mol.
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/.