Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

Dioxidanyl

Formula: HOO (g)

CAS RN: 3170-83-0

ATcT ID: 3170-83-0*0

SMILES: O[O]

InChI: InChI=1S/HO2/c1-2/h1H

InChIKey: OUUQCZGPVNCOIJ-UHFFFAOYSA-N

Hills Formula: H1O2

2D Image:

Aliases: HOO; Dioxidanyl; Hydroperoxo; Hydroperoxo radical; Hydroperoxy; Hydroperoxy radical; Hydroperoxyl; Hydroperoxyl radical; Hydrodioxyl; Hydrodioxyl radical; Hydrogen dioxide; Hydrogen dioxide radical; Hydrogen oxide; Hydrogen oxide radical; Perhydroxyl; Perhydroxyl radical; Monohydrogen peroxide; OOH

Relative Molecular Mass: 33.00674 ± 0.00060

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
15.09	12.18	± 0.14	kJ/mol

3D Image of HOO (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of HOO (g)

The 20 contributors listed below account only for 64.1% of the provenance of Δ_fH° of HOO (g).
A total of 63 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
6.0	273.4	HOO (g) → H (g) + 2 O (g)	Δ_rH°(0 K) = 694.85 ± 0.56 kJ/mol	Harding 2008
4.7	284.5	HOO (g) → H (g) + O2 (g)	Δ_rH°(0 K) = 48.02 ± 0.15 kcal/mol	Flowers 2004, est unc
4.7	271.8	HOO (g) → H (g) + 2 O (g)	Δ_rH°(0 K) = 166.00 ± 0.15 kcal/mol	Flowers 2004, est unc
4.6	286.1	OH (g) + O2 (g) → HOO (g) + O (g)	Δ_rH°(0 K) = 53.81 ± 0.15 kcal/mol	Flowers 2004, est unc
4.6	285.4	HOO (g) → OH (g) + O (g)	Δ_rH°(0 K) = 64.16 ± 0.15 kcal/mol	Flowers 2004, est unc
3.8	273.2	HOO (g) → H (g) + 2 O (g)	Δ_rH°(0 K) = 695.10 ± 0.70 kJ/mol	Harding 2008
3.7	274.1	HOO (g) → [HOO]+ (g)	Δ_rH°(0 K) = 11.352 ± 0.007 eV	Litorja 1998a
3.4	273.3	HOO (g) → H (g) + 2 O (g)	Δ_rH°(0 K) = 694.64 ± 0.74 kJ/mol	Harding 2008
3.3	273.1	HOO (g) → H (g) + 2 O (g)	Δ_rH°(0 K) = 694.56 ± 0.75 kJ/mol	Tajti 2004, est unc
3.1	287.4	HOOH (g) → H (g) + HOO (g)	Δ_rH°(0 K) = 360.25 ± 0.75 kJ/mol	Tajti 2004, est unc
2.7	417.6	HOOOOH (g, C1) → 2 HOO (g)	Δ_rH°(0 K) = 62.89 ± 1.0 kJ/mol	Sprague 2015, note unc2
2.6	273.7	HOO (g) → H (g) + 2 O (g)	Δ_rH°(0 K) = 694.73 ± 0.84 kJ/mol	Harding 2008
2.6	273.5	HOO (g) → H (g) + 2 O (g)	Δ_rH°(0 K) = 694.99 ± 0.84 kJ/mol	Harding 2008
2.4	422.6	(HOO)2 (g, triplet) → 2 HOO (g)	Δ_rH°(0 K) = 37.99 ± 1.0 kJ/mol	Sprague 2015, note unc2
1.8	291.2	HOO (g) + H (g) → H2 (g) + O2 (g)	Δ_rH°(0 K) = -230.87 ± 1.0 kJ/mol	Ganyecz 2015, est unc
1.8	279.1	1/2 H2 (g) + O2 (g) → HOO (g)	Δ_rH°(0 K) = 14.81 ± 1.0 kJ/mol	Ganyecz 2015, est unc
1.8	284.9	HOO (g) → H (g) + O2 (g)	Δ_rH°(0 K) = 201.25 ± 1.0 kJ/mol	Ganyecz 2015, est unc
1.8	274.2	HOO (g) → [HOO]+ (g)	Δ_rH°(0 K) = 11.35 ± 0.01 eV	Dyke 1981
1.8	274.11	HOO (g) → [HOO]+ (g)	Δ_rH°(0 K) = 11.360 ± 0.010 eV	Ganyecz 2015, est unc
1.8	299.2	Cl (g) + HOO (g) → OH (g) + ClO (g)	Δ_rG°(293 K) = 1.3 ± 1.0 kJ/mol	Hills 1984, note HO2

Top 10 species with enthalpies of formation correlated to the Δ_fH° of HOO (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	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
31.8	Dioxidanide	[HOO]- (g)	-88.90	-91.56	± 0.34	kJ/mol	33.00729 ± 0.00060	14691-59-9*0
24.9	Tetroxidane	HOOOOH (g, C1)	-33.27	-43.94	± 0.44	kJ/mol	66.0135 ± 0.0012	29683-94-1*21
24.9	Tetroxidane	HOOOOH (g)	-33.27	-43.21	± 0.44	kJ/mol	66.0135 ± 0.0012	29683-94-1*0
23.9	Dioxidanyl dimer	(HOO)2 (g, triplet)	-8.24	-17.81	± 0.50	kJ/mol	66.0135 ± 0.0012	240125-82-0*1
17.0	Tetroxidane	HOOOOH (g, C2 I)	-31.25	-41.75	± 0.64	kJ/mol	66.0135 ± 0.0012	29683-94-1*22
17.0	Tetroxidane	HOOOOH (g, C2 II)	-30.91	-41.37	± 0.64	kJ/mol	66.0135 ± 0.0012	29683-94-1*23
12.9	Trioxidane	HOOOH (g, trans)	-81.71	-90.56	± 0.41	kJ/mol	50.01408 ± 0.00091	14699-99-1*1
12.9	Trioxidane	HOOOH (g)	-81.71	-90.31	± 0.41	kJ/mol	50.01408 ± 0.00091	14699-99-1*0
10.6	Fluorodioxidanyl	FOO (g)	26.87	25.16	± 0.26	kJ/mol	50.99720 ± 0.00060	15499-23-7*0
7.3	Hydrogen peroxide	HOOH (g)	-129.417	-135.403	± 0.058	kJ/mol	34.01468 ± 0.00062	7722-84-1*0

Most Influential reactions involving HOO (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
0.568	426.5	HOOOO (g, cis) → HOO (g) + O2 (g)	Δ_rH°(0 K) = -7.50 ± 1.60 kcal/mol	Ruscic CBS-n
0.308	275.1	[HOO]- (g) → HOO (g)	Δ_rH°(0 K) = 1.078 ± 0.006 eV	Ramond 2002
0.308	275.2	[HOO]- (g) → HOO (g)	Δ_rH°(0 K) = 1.078 ± 0.006 eV	Ramond 2001, Clifford 1998
0.258	422.6	(HOO)2 (g, triplet) → 2 HOO (g)	Δ_rH°(0 K) = 37.99 ± 1.0 kJ/mol	Sprague 2015, note unc2
0.235	3097.7	HOOCO (g) → HOO (g) + CO (g)	Δ_rH°(0 K) = -25.73 ± 2.0 kJ/mol	Klippenstein 2017
0.205	417.6	HOOOOH (g, C1) → 2 HOO (g)	Δ_rH°(0 K) = 62.89 ± 1.0 kJ/mol	Sprague 2015, note unc2
0.179	425.2	(HOO)(O2) (g, vdW) → HOO (g) + O2 (g)	Δ_rH°(0 K) = 1.48 ± 1.60 (×1.022) kcal/mol	Ruscic G4
0.130	426.1	HOOOO (g, cis) → HOO (g) + O2 (g)	Δ_rH°(0 K) = -12.39 ± 3 (×1.114) kcal/mol	Mansergas 2007
0.123	4387.6	CH3CH2OO (g, trans) → CH2CH2 (g) + HOO (g)	Δ_rH°(0 K) = 19.25 ± 0.60 kcal/mol	Wilke 2008, est unc
0.111	275.15	[HOO]- (g) → HOO (g)	Δ_rH°(0 K) = 1.076 ± 0.010 eV	Ganyecz 2015, est unc
0.102	425.3	(HOO)(O2) (g, vdW) → HOO (g) + O2 (g)	Δ_rH°(0 K) = 5.15 ± 2.16 kcal/mol	Ruscic CBS-n
0.098	7916.5	C6H5OO (g) + OH (g) → C6H5O (g) + HOO (g)	Δ_rH°(0 K) = -25.75 ± 0.9 kcal/mol	Ruscic W1RO
0.092	425.1	(HOO)(O2) (g, vdW) → HOO (g) + O2 (g)	Δ_rH°(0 K) = 0.83 ± 1.72 (×1.325) kcal/mol	Ruscic G3X
0.090	426.4	HOOOO (g, cis) → HOO (g) + O2 (g)	Δ_rH°(0 K) = -11.11 ± 4 kcal/mol	Mansergas 2007
0.090	426.3	HOOOO (g, cis) → HOO (g) + O2 (g)	Δ_rH°(0 K) = -12.27 ± 4 kcal/mol	Mansergas 2007
0.080	7916.4	C6H5OO (g) + OH (g) → C6H5O (g) + HOO (g)	Δ_rH°(0 K) = -25.34 ± 1.0 kcal/mol	Ruscic CBS-n
0.079	1078.4	HOOOCl (g, syn) → HOO (g) + ClO (g)	Δ_rH°(0 K) = 15.91 ± 1.50 kcal/mol	Ruscic W1RO
0.073	311.6	HOOOH (g, trans) + OH (g) → HOOH (g) + HOO (g)	Δ_rH°(0 K) = -69.79 ± 1.5 kJ/mol	Klippenstein 2017
0.070	7916.2	C6H5OO (g) + OH (g) → C6H5O (g) + HOO (g)	Δ_rH°(0 K) = -23.97 ± 1.0 (×1.067) kcal/mol	Ruscic G4
0.070	1078.2	HOOOCl (g, syn) → HOO (g) + ClO (g)	Δ_rH°(0 K) = 16.45 ± 1.60 kcal/mol	Ruscic G4

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 21^st 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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
5		B. Ruscic and D. H. Bross Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		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]
8		B. Ruscic and D. H. Bross, Thermochemistry Computer Aided Chem. Eng. 45, 3-114 (2019) [DOI: 10.1016/B978-0-444-64087-1.00001-2]

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.