Selected ATcT [1, 2] enthalpy of formation based on version 1.122 of the Thermochemical Network [3]

This version of ATcT results was partially described in Ruscic et al. [4], and was also used for the initial development of high-accuracy ANLn composite electronic structure methods [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
Hydrogen peroxideH2O2 (g, ortho)OO-129.451-135.458± 0.064kJ/mol34.01468 ±
0.00062		7722-84-1*1

Representative Geometry of H2O2 (g, ortho)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of H2O2 (g, ortho)

The 20 contributors listed below account only for 76.0% of the provenance of ΔfH° of H2O2 (g, ortho).
A total of 120 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
28.1229.1 H2O2 (g) → 2 OH (g) ΔrH°(0 K) = 17051.8 ± 3.4 cm-1Luo 1992
26.9117.2 1/2 O2 (g) + H2 (g) → H2O (cr,l) ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/molRossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
2.3225.3 H2O2 (cr,l) → H2O (cr,l) + 1/2 O2 (g) ΔrH°(293.15 K) = -23.48 ± 0.03 (×2) kcal/molRoth 1930, est unc
2.11641.4 CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -890.61 ± 0.21 kJ/molDale 2002
2.11642.1 2 H2 (g) + C (graphite) → CH4 (g) ΔrG°(1165 K) = 37.521 ± 0.068 kJ/molSmith 1946, note COf, 3rd Law
1.6225.4 H2O2 (cr,l) → H2O (cr,l) + 1/2 O2 (g) ΔrH°(293.15 K) = -23.47 ± 0.02 (×3.513) kcal/molMatheson 1929, est unc
1.4159.1 [OH]- (g) → O- (g) + H (g) ΔrH°(0 K) = 4.7796 ± 0.0010 (×1.795) eVMartin 2001, est unc
1.41641.6 CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -890.44 ± 0.26 kJ/molGOMB Ref Calorimeter, Alexandrov 2002
1.2212.4 H2O2 (g) → 2 H (g) + 2 O (g) ΔrH°(0 K) = 1054.84 ± 0.56 kJ/molHarding 2008
1.21208.1 N2 (g) + 3 H2O (cr,l) + 2 H+ (aq) → 3/2 O2 (g) + 2 [NH4]+ (aq) ΔrH°(298.15 K) = 141.292 ± 0.119 kcal/molVanderzee 1972c
0.81722.1 C2H6 (g) + 7/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l) ΔrH°(298.15 K) = -1560.68 ± 0.25 kJ/molPittam 1972
0.8225.1 H2O2 (cr,l) → H2O (cr,l) + 1/2 O2 (g) ΔrH°(300.05 K) = -23.44 ± 0.02 (×4.967) kcal/molGiguere 1955
0.8212.2 H2O2 (g) → 2 H (g) + 2 O (g) ΔrH°(0 K) = 1055.04 ± 0.70 kJ/molHarding 2008
0.71641.5 CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -890.43 ± 0.35 kJ/molAlexandrov 2002a, Alexandrov 2002
0.71641.1 CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(303.15 K) = -889.849 ± 0.350 kJ/molRossini 1931a, Rossini 1931b, Prosen 1945, Rossini 1940, note CH4
0.7212.3 H2O2 (g) → 2 H (g) + 2 O (g) ΔrH°(0 K) = 1054.64 ± 0.74 kJ/molHarding 2008
0.7212.1 H2O2 (g) → 2 H (g) + 2 O (g) ΔrH°(0 K) = 1054.81 ± 0.75 kJ/molTajti 2004, est unc
0.51572.3 CO (g) + H2O (g) → CO2 (g) + H2 (g) ΔrG°(893 K) = -6.369 ± 0.283 kJ/molMeyer 1938, note COi, 3rd Law
0.51565.2 CO (g) → C+ (g) + O (g) ΔrH°(0 K) = 22.3713 ± 0.0015 eVNg 2007
0.5212.7 H2O2 (g) → 2 H (g) + 2 O (g) ΔrH°(0 K) = 1054.42 ± 0.84 kJ/molHarding 2008

Top 10 species with enthalpies of formation correlated to the ΔfH° of H2O2 (g, ortho)

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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
100.0 Hydrogen peroxideH2O2 (g, para)OO-129.472-135.457± 0.064kJ/mol34.01468 ±
0.00062		7722-84-1*2
100.0 Hydrogen peroxideH2O2 (g)OO-129.472-135.457± 0.064kJ/mol34.01468 ±
0.00062		7722-84-1*0
78.8 HydroxylOH (g)[OH]37.25037.490± 0.027kJ/mol17.00734 ±
0.00031		3352-57-6*0
78.8 Hydroxyde[OH]- (g)[OH-]-139.091-139.058± 0.027kJ/mol17.00789 ±
0.00031		14280-30-9*0
78.7 WaterH2O (g, ortho)O-238.646-241.834± 0.027kJ/mol18.01528 ±
0.00033		7732-18-5*1
78.7 WaterH2O (g, para)O-238.931-241.834± 0.027kJ/mol18.01528 ±
0.00033		7732-18-5*2
78.7 WaterH2O (g)O-238.931-241.834± 0.027kJ/mol18.01528 ±
0.00033		7732-18-5*0
78.7 WaterH2O (l, eq.press.)O-285.830± 0.027kJ/mol18.01528 ±
0.00033		7732-18-5*589
78.7 WaterH2O (l)O-285.828± 0.027kJ/mol18.01528 ±
0.00033		7732-18-5*590
78.7 WaterH2O (cr, l, eq.press.)O-286.302-285.830± 0.027kJ/mol18.01528 ±
0.00033		7732-18-5*499

Most Influential reactions involving H2O2 (g, ortho)

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
0.166218.5 H2O2 (g, para) → H2O2 (g, ortho) ΔrH°(0 K) = 1.7115 ± 0.0001 cm-1Koput 1986, est unc
0.166218.2 H2O2 (g, para) → H2O2 (g, ortho) ΔrH°(0 K) = 1.711538 ± 0.000006 cm-1Flaud 1989, est unc
0.166218.1 H2O2 (g, para) → H2O2 (g, ortho) ΔrH°(0 K) = 1.711539 ± 0.000001 cm-1Hillman 1982, est unc
0.166218.4 H2O2 (g, para) → H2O2 (g, ortho) ΔrH°(0 K) = 1.711538 ± 0.000010 cm-1Helminger 1981, est unc
0.166218.3 H2O2 (g, para) → H2O2 (g, ortho) ΔrH°(0 K) = 1.711538 ± 0.000008 cm-1Bowman 1981, est unc
0.166218.6 H2O2 (g, para) → H2O2 (g, ortho) ΔrH°(0 K) = 1.71154 ± 0.00001 cm-1Camy-Peyret 1992, est unc
0.000218.7 H2O2 (g, para) → H2O2 (g, ortho) ΔrH°(0 K) = 1.7106 ± 0.1 cm-1Lin 2003, Kuhn 1999, est unc
0.000218.8 H2O2 (g, para) → H2O2 (g, ortho) ΔrH°(0 K) = 1.7105 ± 0.1 cm-1Koput 2001, Koput 1998, est unc
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 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. 1.122 of the Thermochemical Network (2016); available at ATcT.anl.gov
4   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]
5   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]
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]
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.