Selected ATcT [1, 2] enthalpy of formation based on version 1.172 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.156 to include species relevant to a study of photodissociation of formamide[4].

Hydroperoxonium

Formula: [H2OOH]+ (g, trans)

CAS RN: 70850-26-9

ATcT ID: 70850-26-9*1

SMILES: [OH2+]O

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

InChIKey: MHAJPDPJQMAIIY-UHFFFAOYSA-O

SMILES: [OH2+].[OH]

InChI: InChI=1S/H2O.HO/h1H2;1H/q+1;

InChIKey: LOBTXKIEZJORPP-UHFFFAOYSA-N

Hills Formula: H3O2+

2D Image:

Aliases: [H2OOH]+; Hydroperoxonium; Hydroxyoxonium; Hydroperoxonium ion; Hydroperoxonium cation; Hydroperoxonium ion (1+); Protonated hydrogen peroxide; Protonated hydrogen dioxide; Trihydrogen dioxide cation; Trihydrogen dioxide ion (1+); Trihydrogen peroxide cation; Trihydrogen peroxide ion (1+); H2OOH+; [HOOH2]+; HOOH2+

Relative Molecular Mass: 35.02207 ± 0.00064

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
738.2	727.9	± 1.2	kJ/mol

3D Image of [H2OOH]+ (g, trans)

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Top contributors to the provenance of Δ_fH° of [H2OOH]+ (g, trans)

The 15 contributors listed below account for 90.7% of the provenance of Δ_fH° of [H2OOH]+ (g, trans).

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
11.3	265.8	[H2OOH]+ (g, trans) + H2 (g) → HOOH (g) + [H3]+ (g)	Δ_rH°(0 K) = 58.18 ± 0.8 kcal/mol	Ruscic W1RO
11.2	264.8	[H2OOH]+ (g, trans) + H2O (g) → HOOH (g) + [H3O]+ (g)	Δ_rH°(0 K) = -5.35 ± 0.8 kcal/mol	Ruscic W1RO
9.0	263.8	[H2OOH]+ (g, trans) → HOOH (g) + H+ (g)	Δ_rH°(0 K) = 158.14 ± 0.90 kcal/mol	Ruscic W1RO
7.2	265.7	[H2OOH]+ (g, trans) + H2 (g) → HOOH (g) + [H3]+ (g)	Δ_rH°(0 K) = 58.16 ± 1.0 kcal/mol	Ruscic CBS-n
7.2	265.4	[H2OOH]+ (g, trans) + H2 (g) → HOOH (g) + [H3]+ (g)	Δ_rH°(0 K) = 58.82 ± 1.0 kcal/mol	Ruscic G4
7.1	264.4	[H2OOH]+ (g, trans) + H2O (g) → HOOH (g) + [H3O]+ (g)	Δ_rH°(0 K) = -5.35 ± 1.0 kcal/mol	Ruscic G4
7.1	264.7	[H2OOH]+ (g, trans) + H2O (g) → HOOH (g) + [H3O]+ (g)	Δ_rH°(0 K) = -5.67 ± 1.0 kcal/mol	Ruscic CBS-n
5.0	265.3	[H2OOH]+ (g, trans) + H2 (g) → HOOH (g) + [H3]+ (g)	Δ_rH°(0 K) = 58.33 ± 1.2 kcal/mol	Ruscic G3X
4.9	264.3	[H2OOH]+ (g, trans) + H2O (g) → HOOH (g) + [H3O]+ (g)	Δ_rH°(0 K) = -5.52 ± 1.2 kcal/mol	Ruscic G3X
4.3	265.6	[H2OOH]+ (g, trans) + H2 (g) → HOOH (g) + [H3]+ (g)	Δ_rH°(0 K) = 57.48 ± 1.3 kcal/mol	Ruscic CBS-n
4.2	264.6	[H2OOH]+ (g, trans) + H2O (g) → HOOH (g) + [H3O]+ (g)	Δ_rH°(0 K) = -5.96 ± 1.3 kcal/mol	Ruscic CBS-n
3.2	262.8	[H2OOH]+ (g, trans) → 3 H (g) + 2 O (g)	Δ_rH°(0 K) = 96.66 ± 1.50 kcal/mol	Ruscic W1RO
2.8	262.4	[H2OOH]+ (g, trans) → 3 H (g) + 2 O (g)	Δ_rH°(0 K) = 95.20 ± 1.60 kcal/mol	Ruscic G4
2.8	262.7	[H2OOH]+ (g, trans) → 3 H (g) + 2 O (g)	Δ_rH°(0 K) = 96.10 ± 1.60 kcal/mol	Ruscic CBS-n
2.5	263.7	[H2OOH]+ (g, trans) → HOOH (g) + H+ (g)	Δ_rH°(0 K) = 158.08 ± 1.7 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [H2OOH]+ (g, trans)

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
100.0	Hydroperoxonium	[H2OOH]+ (g)	738.2	727.9	± 1.2	kJ/mol	35.02207 ± 0.00064	70850-26-9*0
58.5	Hydroperoxonium	[H2OOH]+ (g, cis)	762.6	752.7	± 2.0	kJ/mol	35.02207 ± 0.00064	70850-26-9*2
5.4	Oxonium	[H3O]+ (g)	605.89	599.13	± 0.17	kJ/mol	19.02267 ± 0.00037	13968-08-6*0
5.4	Oxonium	[H3O]+ (g, para)	605.89	599.13	± 0.17	kJ/mol	19.02267 ± 0.00037	13968-08-6*2
5.4	Oxonium	[H3O]+ (g, ortho)	605.95	599.13	± 0.17	kJ/mol	19.02267 ± 0.00037	13968-08-6*1
4.3	Hydrogen peroxide	HOOH (g, ortho)	-129.406	-135.412	± 0.057	kJ/mol	34.01468 ± 0.00062	7722-84-1*1
4.3	Hydrogen peroxide	HOOH (g, para)	-129.426	-135.412	± 0.057	kJ/mol	34.01468 ± 0.00062	7722-84-1*2
4.3	Hydrogen peroxide	HOOH (g)	-129.426	-135.412	± 0.057	kJ/mol	34.01468 ± 0.00062	7722-84-1*0
3.1	Hydroxyl	OH (g)	37.274	37.514	± 0.022	kJ/mol	17.00734 ± 0.00031	3352-57-6*0
3.1	Hydroxyde	[OH]- (g)	-139.068	-139.034	± 0.022	kJ/mol	17.00789 ± 0.00031	14280-30-9*0

Most Influential reactions involving [H2OOH]+ (g, trans)

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	267.1	[H2OOH]+ (g) → [H2OOH]+ (g, trans)	Δ_rH°(0 K) = 0 ± 0 cm-1	Ruscic G3X, Ruscic W1RO, Ruscic G4
0.190	268.5	[H2OOH]+ (g, trans) → [H2OOH]+ (g, cis)	Δ_rH°(0 K) = 1992 ± 300 cm-1	Ruscic W1RO
0.178	268.4	[H2OOH]+ (g, trans) → [H2OOH]+ (g, cis)	Δ_rH°(0 K) = 1920 ± 310 cm-1	Ruscic CBS-n
0.178	268.2	[H2OOH]+ (g, trans) → [H2OOH]+ (g, cis)	Δ_rH°(0 K) = 2019 ± 310 cm-1	Ruscic G4
0.172	268.1	[H2OOH]+ (g, trans) → [H2OOH]+ (g, cis)	Δ_rH°(0 K) = 2137 ± 315 cm-1	Ruscic G3X
0.140	268.3	[H2OOH]+ (g, trans) → [H2OOH]+ (g, cis)	Δ_rH°(0 K) = 2176 ± 350 cm-1	Ruscic CBS-n
0.140	268.6	[H2OOH]+ (g, trans) → [H2OOH]+ (g, cis)	Δ_rH°(0 K) = 2020 ± 350 cm-1	Ruscic G3X
0.114	264.8	[H2OOH]+ (g, trans) + H2O (g) → HOOH (g) + [H3O]+ (g)	Δ_rH°(0 K) = -5.35 ± 0.8 kcal/mol	Ruscic W1RO
0.114	265.8	[H2OOH]+ (g, trans) + H2 (g) → HOOH (g) + [H3]+ (g)	Δ_rH°(0 K) = 58.18 ± 0.8 kcal/mol	Ruscic W1RO
0.090	263.8	[H2OOH]+ (g, trans) → HOOH (g) + H+ (g)	Δ_rH°(0 K) = 158.14 ± 0.90 kcal/mol	Ruscic W1RO
0.073	264.4	[H2OOH]+ (g, trans) + H2O (g) → HOOH (g) + [H3O]+ (g)	Δ_rH°(0 K) = -5.35 ± 1.0 kcal/mol	Ruscic G4
0.073	264.7	[H2OOH]+ (g, trans) + H2O (g) → HOOH (g) + [H3O]+ (g)	Δ_rH°(0 K) = -5.67 ± 1.0 kcal/mol	Ruscic CBS-n
0.073	265.4	[H2OOH]+ (g, trans) + H2 (g) → HOOH (g) + [H3]+ (g)	Δ_rH°(0 K) = 58.82 ± 1.0 kcal/mol	Ruscic G4
0.073	265.7	[H2OOH]+ (g, trans) + H2 (g) → HOOH (g) + [H3]+ (g)	Δ_rH°(0 K) = 58.16 ± 1.0 kcal/mol	Ruscic CBS-n
0.051	264.3	[H2OOH]+ (g, trans) + H2O (g) → HOOH (g) + [H3O]+ (g)	Δ_rH°(0 K) = -5.52 ± 1.2 kcal/mol	Ruscic G3X
0.050	265.3	[H2OOH]+ (g, trans) + H2 (g) → HOOH (g) + [H3]+ (g)	Δ_rH°(0 K) = 58.33 ± 1.2 kcal/mol	Ruscic G3X
0.043	264.6	[H2OOH]+ (g, trans) + H2O (g) → HOOH (g) + [H3O]+ (g)	Δ_rH°(0 K) = -5.96 ± 1.3 kcal/mol	Ruscic CBS-n
0.043	265.6	[H2OOH]+ (g, trans) + H2 (g) → HOOH (g) + [H3]+ (g)	Δ_rH°(0 K) = 57.48 ± 1.3 kcal/mol	Ruscic CBS-n
0.032	262.8	[H2OOH]+ (g, trans) → 3 H (g) + 2 O (g)	Δ_rH°(0 K) = 96.66 ± 1.50 kcal/mol	Ruscic W1RO
0.028	262.4	[H2OOH]+ (g, trans) → 3 H (g) + 2 O (g)	Δ_rH°(0 K) = 95.20 ± 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. 1.172 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		K. L. Caster, N. A. Seifert, B. Ruscic, A. W. Jasper, and K. Prozument, Dynamics of HCN, NHC, and HNCO Formation in the 193 nm Photodissociation of Formamide J. Phys. Chem. A (in press) (2024) [DOI: 10.1021/acs.jpca.4c02232]
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.