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

This version of ATcT results was generated from an expansion of version 1.122d [4] to include chemical species related to methyl acetate and methyl formate [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
MethylidyneCH (g)[CH]592.824596.159± 0.099kJ/mol13.01864 ±
0.00080		3315-37-5*0

Representative Geometry of CH (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of CH (g)

The 20 contributors listed below account only for 53.3% of the provenance of ΔfH° of CH (g).
A total of 293 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
21.31949.12 CH (g) → C (g) + H (g) ΔrH°(0 K) = 80.01 ± 0.04 kcal/molFeller 2014
5.11949.2 CH (g) → C (g) + H (g) ΔrH°(0 K) = 334.74 ± 0.34 kJ/molCsaszar 2002
3.41949.11 CH (g) → C (g) + H (g) ΔrH°(0 K) = 79.99 ± 0.1 kcal/molFeller 2008
2.81962.8 CH2 (g, triplet) → CH (g) + H (g) ΔrH°(0 K) = 417.85 ± 0.35 kJ/molCsaszar 2003
1.91948.4 CH (g) → C (g) + H (g) ΔrH°(0 K) = 334.41 ± 0.56 kJ/molHarding 2008
1.71962.12 CH2 (g, triplet) → CH (g) + H (g) ΔrH°(0 K) = 99.75 ± 0.08 (×1.325) kcal/molFeller 2014
1.71810.2 CO (g) → C+ (g) + O (g) ΔrH°(0 K) = 22.3713 ± 0.0015 eVNg 2007
1.51947.12 CH (g) → C (g) + H (g) ΔrH°(0 K) = 80.00 ± 0.15 kcal/molKarton 2007a
1.41952.13 [CH]- (g) → CH (g) ΔrH°(0 K) = 1.215 ± 0.005 eVFeller 2016, note unc3
1.31963.5 CH2 (g, singlet) → CH (g) + H (g) ΔrH°(0 K) = 90.97 ± 0.12 kcal/molFeller 2014
1.34583.11 CF (g) → C (g) + F (g) ΔrH°(0 K) = 545.41 ± 0.56 kJ/molHarding 2008
1.21888.1 2 H2 (g) + C (graphite) → CH4 (g) ΔrG°(1165 K) = 37.521 ± 0.068 kJ/molSmith 1946, note COf, 3rd Law
1.21948.2 CH (g) → C (g) + H (g) ΔrH°(0 K) = 334.39 ± 0.70 kJ/molHarding 2008
1.11962.4 CH2 (g, triplet) → CH (g) + H (g) ΔrH°(0 K) = 418.04 ± 0.56 kJ/molHarding 2008
1.01948.3 CH (g) → C (g) + H (g) ΔrH°(0 K) = 334.40 ± 0.74 kJ/molHarding 2008
1.01948.1 CH (g) → C (g) + H (g) ΔrH°(0 K) = 334.70 ± 0.75 kJ/molTajti 2004, est unc
0.91951.2 CH (g) → [CH]+ (g) ΔrH°(0 K) = 10.640 ± 0.008 eVGans 2016, as quoted by CODATA Key Vals
0.81961.4 CH2 (g, triplet) → CH (g) + H (g) ΔrH°(0 K) = 99.87 ± 0.15 kcal/molKarton 2008
0.84583.9 CF (g) → C (g) + F (g) ΔrH°(0 K) = 545.72 ± 0.70 kJ/molHarding 2008
0.8118.2 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

Top 10 species with enthalpies of formation correlated to the ΔfH° of CH (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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
100.0 MethylidyneCH (g, doublet)[CH]592.824596.159± 0.099kJ/mol13.01864 ±
0.00080		3315-37-5*1
73.5 FluoromethylidyneCF (g)[C]F243.15246.75± 0.13kJ/mol31.00910 ±
0.00080		3889-75-6*0
45.8 Carbon atomC (g, quintuplet)[C]1114.9631120.110± 0.048kJ/mol12.01070 ±
0.00080		7440-44-0*3
45.8 Carbon atomC (g, singlet)[C]833.332838.478± 0.048kJ/mol12.01070 ±
0.00080		7440-44-0*2
45.8 Carbon atomC (g, triplet)[C]711.401716.886± 0.048kJ/mol12.01070 ±
0.00080		7440-44-0*1
45.8 Carbon atomC (g)[C]711.401716.886± 0.048kJ/mol12.01070 ±
0.00080		7440-44-0*0
45.8 Carbon atom cationC+ (g)[C+]1797.8531803.451± 0.048kJ/mol12.01015 ±
0.00080		14067-05-1*0
45.7 Carbon atom anionC- (g)[C-]589.624594.770± 0.048kJ/mol12.01125 ±
0.00080		14337-00-9*0
40.4 Methyliumylidene[CH]+ (g)[CH+]1619.7581623.101± 0.055kJ/mol13.01809 ±
0.00080		24361-82-8*0
40.3 MethyleneCH2 (g, triplet)[CH2]391.063391.621± 0.099kJ/mol14.02658 ±
0.00081		2465-56-7*1

Most Influential reactions involving CH (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
1.0001955.1 CH (g) → CH (g, doublet) ΔrH°(0 K) = 0 ± 0 cm-1Botterud 1973, Huber 1979
0.2803352.11 HCCO (g) → CH (g) + CO (g) ΔrH°(0 K) = 302.2 ± 1.1 kJ/molSzalay 2004
0.2771949.12 CH (g) → C (g) + H (g) ΔrH°(0 K) = 80.01 ± 0.04 kcal/molFeller 2014
0.2011952.13 [CH]- (g) → CH (g) ΔrH°(0 K) = 1.215 ± 0.005 eVFeller 2016, note unc3
0.1534589.4 4 CF (g) + CH4 (g) → 4 CH (g) + CF4 (g) ΔrH°(0 K) = 128.44 ± 0.20 kcal/molKarton 2007b
0.1534589.6 4 CF (g) + CH4 (g) → 4 CH (g) + CF4 (g) ΔrH°(0 K) = 128.44 ± 0.20 kcal/molKarton 2007b
0.1534589.5 4 CF (g) + CH4 (g) → 4 CH (g) + CF4 (g) ΔrH°(0 K) = 128.45 ± 0.20 kcal/molKarton 2007b
0.1054019.6 HNNC (g) → CH (g) + N2 (g) ΔrH°(0 K) = 23.68 ± 1.1 kcal/molHarding 2008a, est unc
0.1054012.6 HCNN (g) → CH (g) + N2 (g) ΔrH°(0 K) = 28.34 ± 1.1 kcal/molHarding 2008a, est unc
0.0951962.8 CH2 (g, triplet) → CH (g) + H (g) ΔrH°(0 K) = 417.85 ± 0.35 kJ/molCsaszar 2003
0.0923992.8 NCN (g) + H (g) → CH (g) + N2 (g) ΔrH°(0 K) = -17.52 ± 0.5 kcal/molKlippenstein 2014, Klippenstein 2014
0.0884590.10 2 CF (g) + H2 (g) → 2 CH (g) + F2 (g) ΔrH°(0 K) = 699.60 ± 0.56 kJ/molHarding 2008
0.0824006.6 HNCN (g) → CH (g) + N2 (g) ΔrH°(0 K) = 63.56 ± 1.1 kcal/molHarding 2008a, est unc
0.0764590.7 2 CF (g) + H2 (g) → 2 CH (g) + F2 (g) ΔrH°(0 K) = 699.62 ± 0.60 kJ/molTajti 2004, est unc
0.0684589.3 4 CF (g) + CH4 (g) → 4 CH (g) + CF4 (g) ΔrH°(0 K) = 128.40 ± 0.30 kcal/molKarton 2007b
0.0671949.2 CH (g) → C (g) + H (g) ΔrH°(0 K) = 334.74 ± 0.34 kJ/molCsaszar 2002
0.0591962.12 CH2 (g, triplet) → CH (g) + H (g) ΔrH°(0 K) = 99.75 ± 0.08 (×1.325) kcal/molFeller 2014
0.0564019.5 HNNC (g) → CH (g) + N2 (g) ΔrH°(0 K) = 24.70 ± 1.50 kcal/molRuscic W1RO
0.0564012.5 HCNN (g) → CH (g) + N2 (g) ΔrH°(0 K) = 29.47 ± 1.50 kcal/molRuscic W1RO
0.0564590.8 2 CF (g) + H2 (g) → 2 CH (g) + F2 (g) ΔrH°(0 K) = 699.96 ± 0.70 kJ/molHarding 2008
References (for your convenience, also available in RIS and BibTex format)
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. 1.122e of the Thermochemical Network, Argonne National Laboratory (2019); available at ATcT.anl.gov
4   L. Cheng, J. Gauss, B. Ruscic, P. Armentrout, and J. Stanton,
Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for Twenty Molecules.
J. Chem. Theory Comput. 13, 1044-1056 (2017) [DOI: 10.1021/acs.jctc.6b00970]
5   J. P. Porterfield, D. H. Bross, B. Ruscic, J. H. Thorpe, T. L. Nguyen, J. H. Baraban, J. F. Stanton, J. W. Daily, and G. B. Ellison,
Thermal Decomposition of Potential Ester Biofuels, Part I: Methyl Acetate and Methyl Butanoate.
J. Chem. Phys. A 121, 4658-4677 (2017) [DOI: 10.1021/acs.jpca.7b02639] (Veronica Vaida Festschrift)
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.