Selected ATcT [1, 2] enthalpy of formation based on version 1.122x of the Thermochemical Network [3]
This version of ATcT results was generated from an expansion of version 1.122v [4] to include species relevant to the study of bond dissociation enthalpies of representative aromatic aldehydes [5].| Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass |
ATcT ID |
|---|---|---|---|---|---|---|---|---|
| Oxygen atom | O (g) | ![[O]](../images/21.png) | 246.844 | 249.229 | ± 0.0021 | kJ/mol | 15.99940 ± 0.00030 | 17778-80-2*0 |
Representative Geometry of O (g)
Top contributors to the provenance of ΔfH° of O (g)
The 4 contributors listed below account for 96.3% of the provenance of ΔfH° of O (g).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 |
|---|---|---|---|---|
| 47.7 | 1.4 | O2 (g) → 2 O (g) | ΔrH°(0 K) = 41269.2 ± 0.5 cm-1 | Lewis 1985, note O2b |
| 23.9 | 22.2 | O2 (g) → O+ (g) + O- (g) | ΔrH°(0 K) = 139321.2 ± 0.7 cm-1 | Martin 1997, note O2c |
| 14.7 | 1.5 | O2 (g) → 2 O (g) | ΔrH°(0 K) = 41269.6 ± 0.9 cm-1 | Gibson 1991, note O2b |
| 9.8 | 1.6 | O2 (g) → 2 O (g) | ΔrH°(0 K) = 41268.6 ± 1.1 cm-1 | Cosby 1992, note O2b |
Top 10 species with enthalpies of formation correlated to the ΔfH° of O (g)
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 atom | O (g, triplet) | ![[O]](../images/483.png) | 246.844 | 249.229 | ± 0.0021 | kJ/mol | 15.99940 ± 0.00030 | 17778-80-2*1 |
| 99.9 | Oxygen atom anion | O- (g) | ![[O-]](../images/131.png) | 105.868 | 108.097 | ± 0.0021 | kJ/mol | 15.99995 ± 0.00030 | 14337-01-0*0 |
| 99.9 | Oxygen atom | O (g, singlet) | ![[O]](../images/548.png) | 436.665 | 438.523 | ± 0.0021 | kJ/mol | 15.99940 ± 0.00030 | 17778-80-2*2 |
| 94.3 | Oxygen atom cation | O+ (g) | ![[O+]](../images/168.png) | 1560.786 | 1562.643 | ± 0.0021 | kJ/mol | 15.99885 ± 0.00030 | 14581-93-2*0 |
| 16.7 | Oxygen atom dication | [O]+2 (g) | ![[O++]](../images/1821.png) | 4949.458 | 4953.000 | ± 0.013 | kJ/mol | 15.99830 ± 0.00030 | 14127-63-0*0 |
| 11.9 | Oxygen atom trication | [O]+3 (g) | ![[O+3]](../images/1760.png) | 10249.929 | 10252.880 | ± 0.018 | kJ/mol | 15.99775 ± 0.00030 | 14127-64-1*0 |
| 8.4 | Oxygen atom tetracation | [O]+4 (g) | ![[O+4]](../images/1844.png) | 17719.207 | 17721.064 | ± 0.025 | kJ/mol | 15.99721 ± 0.00030 | 14127-65-2*0 |
| 7.4 | Oxidanylium | [OH]+ (g) | ![[OH+]](../images/557.png) | 1293.361 | 1293.391 | ± 0.025 | kJ/mol | 17.00679 ± 0.00031 | 12259-29-9*0 |
| 5.9 | Chlorooxidanyl | ClO (g) |  | 101.124 | 101.716 | ± 0.035 | kJ/mol | 51.45210 ± 0.00095 | 14989-30-1*0 |
| 5.8 | Nitrogen dioxide | ONO (g) | ![O=[N]=O](../images/54.png) | 36.881 | 34.074 | ± 0.067 | kJ/mol | 46.00554 ± 0.00060 | 10102-44-0*0 |
Most Influential reactions involving O (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 |
|---|---|---|---|---|
| 1.000 | 829.4 | [ClOO]+ (g) → 2 O (g) + Cl (g) | ΔrH°(0 K) = -143.84 ± 1.50 kcal/mol | Ruscic W1RO |
| 1.000 | 592.5 | FFO (g, singlet) → 2 F (g) + O (g) | ΔrH°(0 K) = 41.7 ± 5 kcal/mol | Ruscic W1RO, Ruscic CBS-n |
| 1.000 | 18.1 | O (g) → O (g, triplet) | ΔrH°(0 K) = 0.000 ± 0.000 cm-1 | triv |
| 0.999 | 7568.1 | OSO (g) → SO (g) + O (g) | ΔrH°(0 K) = 45725.3 ± 0.2 cm-1 | Becker 1995, Becker 1993, Braatz 1998, note unc2 |
| 0.999 | 19.1 | O (g) → O (g, singlet) | ΔrH°(0 K) = 15867.862 ± 0.005 cm-1 | NIST Atomic Web, est unc |
| 0.993 | 15.1 | O (g) → O+ (g) | ΔrH°(0 K) = 109837.02 ± 0.06 cm-1 | Eriksson 1968, Moore 1970, NIST Atomic Web |
| 0.938 | 42.2 | OOO (g) → O2 (g) + O (g) | ΔrH°(0 K) = 102.46 ± 0.04 kJ/mol | Taniguchi 1999, note O3d |
| 0.927 | 806.1 | ClO (g) → Cl (g) + O (g) | ΔrH°(0 K) = 22182.3 ± 3 cm-1 | Coxon 1976, note ClO, note ClOa |
| 0.910 | 1746.1 | ON(O)O (g) → O (g) + ONO (g) | ΔrH°(0 K) = 17079 ± 15 cm-1 | Johnston 1996, Davis 1993 |
| 0.867 | 7562.1 | SO (g) → S (g) + O (g) | ΔrH°(0 K) = 43275 ± 5 cm-1 | Clerbaux 1994 |
| 0.723 | 1275.7 | ONO (g) → NO (g) + O (g) | ΔrH°(0 K) = 25128.56 ± 0.03 cm-1 | Michalski 2004 |
| 0.625 | 618.7 | OFO (g) → F (g) + 2 O (g) | ΔrH°(0 K) = 11.2 ± 0.3 kcal/mol | Feller 2010 |
| 0.531 | 3897.6 | O(CHCH) (g, singlet) → 2 C (g) + 2 H (g) + O (g) | ΔrH°(0 K) = 437.28 ± 0.30 kcal/mol | Karton 2011 |
| 0.497 | 945.8 | HOCl(O)O (g) → H (g) + Cl (g) + 3 O (g) | ΔrH°(0 K) = 257.25 ± 0.35 kcal/mol | Karton 2017 |
| 0.477 | 1.4 | O2 (g) → 2 O (g) | ΔrH°(0 K) = 41269.2 ± 0.5 cm-1 | Lewis 1985, note O2b |
| 0.474 | 16.4 | O- (g) → O (g) | ΔrH°(0 K) = 11784.675 ± 0.006 cm-1 | Hotop 1999, Blondel 2005, Neumark 1985, Blondel 1995 |
| 0.459 | 966.7 | HOCl(O)(O)O (g) → H (g) + Cl (g) + 4 O (g) | ΔrH°(0 K) = 313.86 ± 0.45 kcal/mol | Karton 2017 |
| 0.451 | 3992.9 | [CH3OO]+ (g) → C (g) + 3 H (g) + 2 O (g) | ΔrH°(0 K) = 840.29 ± 1. kJ/mol | Welch 2018 |
| 0.422 | 1048.9 | BrO (g) → Br (g) + O (g) | ΔrH°(0 K) = 19551 ± 35 cm-1 | Kim 2006 |
| 0.348 | 16.1 | O- (g) → O (g) | ΔrH°(0 K) = 11784.676 ± 0.007 cm-1 | Blondel 2005, Chaibi 2010 |
| 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. 1.122x of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885922] |
|
| 4 |
D. P. Zaleski, R. Sivaramakrishnan, H. R. Weller, N. A Seifert, D. H. Bross, B. Ruscic, K. B. Moore III, S. N. Elliott, A. V. Copan, L. B. Harding, S. J. Klippenstein, R. W. Field, and K. Prozument, Substitution Reactions in the Pyrolysis of Acetone Revealed through a Modeling, Experiment, Theory Paradigm. J. Am. Chem. Soc. 143, 3124-3152 (2021) [DOI: 10.1021/jacs.0c11677] |
|
| 5 |
Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228] |
|
| 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] |
|
| 7 |
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] |
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.0005 kJ/mol.
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/.