Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Dioxidanide

Formula: [HOO]- (g)

CAS RN: 14691-59-9

ATcT ID: 14691-59-9*0

SMILES: O[O-]

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

InChIKey: PIMASYARYCIEAB-UHFFFAOYSA-N

InChI: InChI=1S/H2O2/c1-2/h1-2H/p-1

InChIKey: MHAJPDPJQMAIIY-UHFFFAOYSA-M

Hills Formula: H1O2-

2D Image:

Aliases: [HOO]-; Dioxidanide; Peroxide; Peroxide ion; Peroxide anion; Peroxide ion (1-); Hydrogen peroxide anion; Hydrogen peroxide ion (1-); Hydrogen peroxide conjugate base; Hydroperoxide anion; Hydroperoxide ion (1-); Hydroperoxide ion; Hydroperoxide; Hydroperoxo anion; Hydroperoxo ion (1-); Hydroperoxy anion; Hydroperoxy ion (1-); Hydroperoxyl anion; Hydroperoxyl ion (1-); Hydrodioxyl anion; Hydrodioxyl ion (1-); Hydrogen dioxide anion; Hydrogen dioxide ion (1-); Hydrogen oxide anion; Hydrogen oxide ion (1-); Perhydroxyl anion; Perhydroxyl ion (1-); Monohydrogen peroxide anion; Monohydrogen peroxide ion (1-); HOO-; OOH-; [OOH]-

Relative Molecular Mass: 33.00729 ± 0.00060

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-88.92	-91.58	± 0.34	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 89.0% of the provenance of Δ_fH° of [HOO]- (g).
A total of 23 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
25.8	279.1	[HOO]- (g) → HOO (g)	Δ_rH°(0 K) = 1.078 ± 0.006 eV	Ramond 2002
25.8	279.2	[HOO]- (g) → HOO (g)	Δ_rH°(0 K) = 1.078 ± 0.006 eV	Ramond 2001, Clifford 1998
11.3	285.1	1/2 H2 (g) + O2 (g) → [HOO]- (g)	Δ_rH°(0 K) = -88.80 ± 1.0 kJ/mol	Ganyecz 2015, est unc
9.3	279.15	[HOO]- (g) → HOO (g)	Δ_rH°(0 K) = 1.076 ± 0.010 eV	Ganyecz 2015, est unc
3.2	279.3	[HOO]- (g) → HOO (g)	Δ_rH°(0 K) = 1.078 ± 0.017 eV	Oakes 1985
3.1	300.1	F- (g) + HOOH (g) → [HOO]- (g) + HF (g)	Δ_rG°(298.15 K) = 12.3 ± 1.8 (×1.044) kJ/mol	Bierbaum 1981, note unc4
2.7	301.1	HOOH (g) + [CCH]- (g) → [HOO]- (g) + HCCH (g)	Δ_rG°(298.15 K) = -0.85 ± 0.48 kcal/mol	Ramond 2002, note unc4
1.0	293.8	HOOH (g) + [OH]- (g) → [HOO]- (g) + H2O (g)	Δ_rH°(0 K) = -14.31 ± 0.8 kcal/mol	Ruscic W1RO, Ruscic W1U
0.7	292.8	HOOH (g) → [HOO]- (g) + H+ (g)	Δ_rH°(0 K) = 375.25 ± 0.90 kcal/mol	Ruscic W1RO, Ruscic W1U
0.7	279.14	[HOO]- (g) → HOO (g)	Δ_rH°(0 K) = 1.110 ± 0.035 eV	Parthiban 2001
0.6	293.7	HOOH (g) + [OH]- (g) → [HOO]- (g) + H2O (g)	Δ_rH°(0 K) = -14.12 ± 1.0 kcal/mol	Ruscic CBS-n
0.6	293.4	HOOH (g) + [OH]- (g) → [HOO]- (g) + H2O (g)	Δ_rH°(0 K) = -13.50 ± 1.0 kcal/mol	Ruscic G4
0.5	277.4	HOO (g) → H (g) + 2 O (g)	Δ_rH°(0 K) = 694.85 ± 0.56 kJ/mol	Harding 2008
0.5	293.3	HOOH (g) + [OH]- (g) → [HOO]- (g) + H2O (g)	Δ_rH°(0 K) = -14.44 ± 1.1 kcal/mol	Ruscic G3X
0.4	288.5	HOO (g) → H (g) + O2 (g)	Δ_rH°(0 K) = 48.02 ± 0.15 kcal/mol	Flowers 2004, est unc
0.4	275.8	HOO (g) → H (g) + 2 O (g)	Δ_rH°(0 K) = 166.00 ± 0.15 kcal/mol	Flowers 2004, est unc
0.4	290.1	OH (g) + O2 (g) → HOO (g) + O (g)	Δ_rH°(0 K) = 53.81 ± 0.15 kcal/mol	Flowers 2004, est unc
0.4	289.4	HOO (g) → OH (g) + O (g)	Δ_rH°(0 K) = 64.16 ± 0.15 kcal/mol	Flowers 2004, est unc
0.3	293.6	HOOH (g) + [OH]- (g) → [HOO]- (g) + H2O (g)	Δ_rH°(0 K) = -15.30 ± 1.3 kcal/mol	Ruscic CBS-n
0.3	279.13	[HOO]- (g) → HOO (g)	Δ_rH°(0 K) = 1.080 ± 0.050 eV	Parthiban 2001, Ruscic W1RO

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
31.4	Dioxidanyl	HOO (g)	15.06	12.16	± 0.14	kJ/mol	33.00674 ± 0.00060	3170-83-0*0
12.5	Peroxynitric acid	HOON(O)O (g)	-41.46	-51.77	± 0.32	kJ/mol	79.0123 ± 0.0012	26404-66-0*0
7.8	Tetroxidane	HOOOOH (g, C1)	-33.33	-44.00	± 0.44	kJ/mol	66.0135 ± 0.0012	29683-94-1*21
7.8	Tetroxidane	HOOOOH (g)	-33.33	-43.26	± 0.44	kJ/mol	66.0135 ± 0.0012	29683-94-1*0
7.5	Dioxidanyl dimer	(HOO)2 (g, triplet)	-8.29	-17.86	± 0.50	kJ/mol	66.0135 ± 0.0012	240125-82-0*1
5.3	Tetroxidane	HOOOOH (g, C2 II)	-30.97	-41.43	± 0.64	kJ/mol	66.0135 ± 0.0012	29683-94-1*23
5.3	Tetroxidane	HOOOOH (g, C2 I)	-31.30	-41.81	± 0.64	kJ/mol	66.0135 ± 0.0012	29683-94-1*22
4.7	2-Hydrotrioxy anion	[OO(H)O]- (g)	27.4	21.6	± 1.4	kJ/mol	49.00669 ± 0.00090	89965-38-80
4.2	Trioxidane	HOOOH (g, trans)	-81.76	-90.60	± 0.40	kJ/mol	50.01408 ± 0.00091	14699-99-1*1
4.2	Trioxidane	HOOOH (g)	-81.76	-90.36	± 0.40	kJ/mol	50.01408 ± 0.00091	14699-99-1*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
0.308	279.1	[HOO]- (g) → HOO (g)	Δ_rH°(0 K) = 1.078 ± 0.006 eV	Ramond 2002
0.308	279.2	[HOO]- (g) → HOO (g)	Δ_rH°(0 K) = 1.078 ± 0.006 eV	Ramond 2001, Clifford 1998
0.113	285.1	1/2 H2 (g) + O2 (g) → [HOO]- (g)	Δ_rH°(0 K) = -88.80 ± 1.0 kJ/mol	Ganyecz 2015, est unc
0.110	279.15	[HOO]- (g) → HOO (g)	Δ_rH°(0 K) = 1.076 ± 0.010 eV	Ganyecz 2015, est unc
0.085	299.1	[CF3]- (g) + HOOH (g) → [HOO]- (g) + CHF3 (g)	Δ_rG°(298.15 K) = -3.1 ± 1.8 (×3.364) kJ/mol	Bierbaum 1981, note unc4
0.045	408.8	[OO(H)O]- (g) → [HOO]- (g) + O (g)	Δ_rH°(0 K) = 30.73 ± 1.50 kcal/mol	Ruscic W1RO
0.039	408.7	[OO(H)O]- (g) → [HOO]- (g) + O (g)	Δ_rH°(0 K) = 31.64 ± 1.60 kcal/mol	Ruscic CBS-n
0.039	408.4	[OO(H)O]- (g) → [HOO]- (g) + O (g)	Δ_rH°(0 K) = 31.00 ± 1.60 kcal/mol	Ruscic G4
0.038	279.3	[HOO]- (g) → HOO (g)	Δ_rH°(0 K) = 1.078 ± 0.017 eV	Oakes 1985
0.034	408.3	[OO(H)O]- (g) → [HOO]- (g) + O (g)	Δ_rH°(0 K) = 31.13 ± 1.72 kcal/mol	Ruscic G3X
0.034	301.1	HOOH (g) + [CCH]- (g) → [HOO]- (g) + HCCH (g)	Δ_rG°(298.15 K) = -0.85 ± 0.48 kcal/mol	Ramond 2002, note unc4
0.032	300.1	F- (g) + HOOH (g) → [HOO]- (g) + HF (g)	Δ_rG°(298.15 K) = 12.3 ± 1.8 (×1.044) kJ/mol	Bierbaum 1981, note unc4
0.021	408.6	[OO(H)O]- (g) → [HOO]- (g) + O (g)	Δ_rH°(0 K) = 31.78 ± 2.16 kcal/mol	Ruscic CBS-n
0.011	388.1	[HOOO]- (g, gauche) → [HOO]- (g) + O (g)	Δ_rH°(0 K) = 63 ± 3 (×1.189) kcal/mol	Elliott 2003, est unc
0.010	293.8	HOOH (g) + [OH]- (g) → [HOO]- (g) + H2O (g)	Δ_rH°(0 K) = -14.31 ± 0.8 kcal/mol	Ruscic W1RO, Ruscic W1U
0.009	279.14	[HOO]- (g) → HOO (g)	Δ_rH°(0 K) = 1.110 ± 0.035 eV	Parthiban 2001
0.008	292.8	HOOH (g) → [HOO]- (g) + H+ (g)	Δ_rH°(0 K) = 375.25 ± 0.90 kcal/mol	Ruscic W1RO, Ruscic W1U
0.006	293.7	HOOH (g) + [OH]- (g) → [HOO]- (g) + H2O (g)	Δ_rH°(0 K) = -14.12 ± 1.0 kcal/mol	Ruscic CBS-n
0.006	293.4	HOOH (g) + [OH]- (g) → [HOO]- (g) + H2O (g)	Δ_rH°(0 K) = -13.50 ± 1.0 kcal/mol	Ruscic G4
0.005	293.3	HOOH (g) + [OH]- (g) → [HOO]- (g) + H2O (g)	Δ_rH°(0 K) = -14.44 ± 1.1 kcal/mol	Ruscic 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 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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
5		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]
6		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 [5] and Ruscic and Bross[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.