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

This version of ATcT results was generated from an expansion of version 1.122q [4, 5] to include a non-rigid rotor anharmonic oscillator (NRRAO) partition function for hydroxymethyl [6], as well as data on 42 additional species, some of which are related to soot formation mechanisms.

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
Oxygen atomO (g, triplet)[O]246.844249.229± 0.0021kJ/mol15.99940 ±
0.00030		17778-80-2*1

Representative Geometry of O (g, triplet)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of O (g, triplet)

The 9 contributors listed below account for 98.8% of the provenance of ΔfH° of O (g, triplet).

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
47.81.4 O2 (g) → 2 O (g) ΔrH°(0 K) = 41269.2 ± 0.5 cm-1Lewis 1985, note O2b
24.022.2 O2 (g) → O+ (g) + O- (g) ΔrH°(0 K) = 139321.2 ± 0.7 cm-1Martin 1997, note O2c
14.71.5 O2 (g) → 2 O (g) ΔrH°(0 K) = 41269.6 ± 0.9 cm-1Gibson 1991, note O2b
9.81.6 O2 (g) → 2 O (g) ΔrH°(0 K) = 41268.6 ± 1.1 cm-1Cosby 1992, note O2b
1.31.3 O2 (g) → 2 O (g) ΔrH°(0 K) = 41268.2 ± 3 cm-1Brix 1954, Lewis 1985, note O2a
0.321.6 O2 (g) → O+ (g) + O (g) ΔrH°(0 K) = 151100.4 ± 2.6 (×2.229) cm-1note O2+f, Kong 1996, Cosby 1980, Pernot 1979
0.321.4 O2 (g) → O+ (g) + O (g) ΔrH°(0 K) = 151111 ± 6 cm-1Cosby 1992, note O2+e, Yoshino 1968, Cosby 1980, Pernot 1979
0.115.1 O (g) → O+ (g) ΔrH°(0 K) = 109837.02 ± 0.06 cm-1Eriksson 1968, Moore 1970, NIST Atomic Web
0.11.2 O2 (g) → 2 O (g) ΔrH°(0 K) = 41260.7 ± 5 (×1.682) cm-1Brix 1954, Brix 1953, note O2

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

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 Oxygen atomO (g)[O]246.844249.229± 0.0021kJ/mol15.99940 ±
0.00030		17778-80-2*0
99.9 Oxygen atom anionO- (g)[O-]105.868108.097± 0.0021kJ/mol15.99995 ±
0.00030		14337-01-0*0
99.9 Oxygen atomO (g, singlet)[O]436.666438.523± 0.0021kJ/mol15.99940 ±
0.00030		17778-80-2*2
94.3 Oxygen atom cationO+ (g)[O+]1560.7861562.644± 0.0021kJ/mol15.99885 ±
0.00030		14581-93-2*0
16.7 Oxygen atom dication[O]+2 (g)[O++]4949.4594953.000± 0.013kJ/mol15.99830 ±
0.00030		14127-63-0*0
11.9 Oxygen atom trication[O]+3 (g)[O+3]10249.92910252.880± 0.018kJ/mol15.99775 ±
0.00030		14127-64-1*0
8.4 Oxygen atom tetracation[O]+4 (g)[O+4]17719.20717721.064± 0.025kJ/mol15.99721 ±
0.00030		14127-65-2*0
5.9 Nitrogen dioxideONO (g)O=[N]=O36.87134.064± 0.066kJ/mol46.00554 ±
0.00060		10102-44-0*0
5.9 ChlorooxidanylClO (g)Cl=O101.124101.716± 0.035kJ/mol51.45210 ±
0.00095		14989-30-1*0
5.7 Dinitrogen tetraoxideO2NNO2 (g)O=N(=O)N(=O)=O20.1810.89± 0.14kJ/mol92.0111 ±
0.0012		10544-72-6*0

Most Influential reactions involving O (g, triplet)

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
1.00018.1 O (g) → O (g, triplet) ΔrH°(0 K) = 0.000 ± 0.000 cm-1triv
0.852146.2 (H2)(O) (g, vdW C2v ?) → H2 (g) + O (g, triplet) ΔrH°(0 K) = -0.07 ± 0.5 kcal/molNguyen 2014, Ruscic ab initio, est unc
0.280145.6 (H2)(O) (g, vdW Cinfv ?) → H2 (g) + O (g, triplet) ΔrH°(0 K) = -0.43 ± 1.2 kcal/molRuscic ab initio
0.179145.5 (H2)(O) (g, vdW Cinfv ?) → H2 (g) + O (g, triplet) ΔrH°(0 K) = -0.50 ± 1.50 kcal/molRuscic W1RO
0.1731824.7 CO2 (g, triplet) → CO (g) + O (g, triplet) ΔrH°(0 K) = 19.9 ± 0.6 kcal/molJasper 2013, est unc
0.158145.2 (H2)(O) (g, vdW Cinfv ?) → H2 (g) + O (g, triplet) ΔrH°(0 K) = 0.24 ± 1.60 kcal/molRuscic G4
0.158145.4 (H2)(O) (g, vdW Cinfv ?) → H2 (g) + O (g, triplet) ΔrH°(0 K) = -0.61 ± 1.60 kcal/molRuscic CBS-n
0.147146.1 (H2)(O) (g, vdW C2v ?) → H2 (g) + O (g, triplet) ΔrH°(0 K) = -0.23 ± 1.2 kcal/molRuscic ab initio
0.136145.1 (H2)(O) (g, vdW Cinfv ?) → H2 (g) + O (g, triplet) ΔrH°(0 K) = 1.26 ± 1.72 kcal/molRuscic G3X
0.086145.3 (H2)(O) (g, vdW Cinfv ?) → H2 (g) + O (g, triplet) ΔrH°(0 K) = -0.91 ± 2.16 kcal/molRuscic CBS-n
0.0271824.6 CO2 (g, triplet) → CO (g) + O (g, triplet) ΔrH°(0 K) = 19.72 ± 1.50 kcal/molRuscic W1RO
0.0241824.5 CO2 (g, triplet) → CO (g) + O (g, triplet) ΔrH°(0 K) = 20.02 ± 1.60 kcal/molRuscic G4
0.0211824.3 CO2 (g, triplet) → CO (g) + O (g, triplet) ΔrH°(0 K) = 20.51 ± 1.72 kcal/molRuscic G3X
0.0131824.4 CO2 (g, triplet) → CO (g) + O (g, triplet) ΔrH°(0 K) = 20.77 ± 2.16 kcal/molRuscic CBS-n
0.0133834.2 CH2OO (g) + O (g, triplet) → CH2 (g, triplet) + OOO (g) ΔrH°(0 K) = 42.52 ± 1.3 kcal/molRuscic G4
0.0113834.1 CH2OO (g) + O (g, triplet) → CH2 (g, triplet) + OOO (g) ΔrH°(0 K) = 42.22 ± 1.4 kcal/molRuscic G3X
0.0053834.5 CH2OO (g) + O (g, triplet) → CH2 (g, triplet) + OOO (g) ΔrH°(0 K) = 44.25 ± 1.2 (×1.719) kcal/molRuscic W1RO
0.0043834.4 CH2OO (g) + O (g, triplet) → CH2 (g, triplet) + OOO (g) ΔrH°(0 K) = 44.47 ± 1.3 (×1.756) kcal/molRuscic CBS-n
0.0043834.3 CH2OO (g) + O (g, triplet) → CH2 (g, triplet) + OOO (g) ΔrH°(0 K) = 44.57 ± 1.6 (×1.477) kcal/molRuscic CBS-n
0.0031824.8 CO2 (g, triplet) → CO (g) + O (g, triplet) ΔrH°(0 K) = 15.6 ± 4 (×1.091) kcal/molHwang 2000a, 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. 1.122r of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2021 [DOI: 10.17038/CSE/1822363]; available at ATcT.anl.gov
4   D. Feller, D. H. Bross, and B. Ruscic,
Enthalpy of Formation of C2H2O4 (Oxalic Acid) from High-Level Calculations and the Active Thermochemical Tables Approach.
J. Phys. Chem. A 123, 3481-3496 (2019) [DOI: 10.1021/acs.jpca.8b12329]
5   B. K. Welch, R. Dawes, D. H. Bross, and B. Ruscic,
An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families.
J. Phys. Chem. A 123, 5673-5682 (2019) [DOI: 10.1021/acs.jpca.8b12329]
6   D. H. Bross, H.-G. Yu, L. B. Harding, and B. Ruscic,
Active Thermochemical Tables: The Partition Function of Hydroxymethyl (CH2OH) Revisited.
J. Phys. Chem. A 123, 4212-4231 (2019) [DOI: 10.1021/acs.jpca.9b02295]
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]
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 [7]).
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.