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

This version of ATcT results was generated from an expansion of version 1.122e [4] to include results centered on the determination of the appearance energy of CH3+ from CH4. [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
Hydroxymethylium[CH2OH]+ (g)[CH2+]O717.70709.76± 0.18kJ/mol31.03337 ±
0.00088		18682-95-6*0

Representative Geometry of [CH2OH]+ (g)

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Top contributors to the provenance of ΔfH° of [CH2OH]+ (g)

The 20 contributors listed below account only for 77.2% of the provenance of ΔfH° of [CH2OH]+ (g).
A total of 124 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
21.42442.1 CH3OH (g) → [CH2OH]+ (g) + H (g) ΔrH°(0 K) = 11.6454 ± 0.0017 eVBorkar 2011
16.82444.1 [CH2OH]+ (g) → CH2O (g) + H+ (g) ΔrH°(0 K) = 704.98 ± 0.39 kJ/molCzako 2009
13.22396.2 CH3OH (g) + 3/2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -182.72 ± 0.05 (×1.242) kcal/molRossini 1932a, Domalski 1972, Weltner 1951, Rossini 1934a, note old units, mw conversion
6.82442.2 CH3OH (g) → [CH2OH]+ (g) + H (g) ΔrH°(0 K) = 11.649 ± 0.003 eVRuscic 1993
2.12437.3 CH2OH (g) → [CH2OH]+ (g) ΔrH°(0 K) = 7.553 ± 0.006 (×1.022) eVRuscic 1991, Ruscic 1991a, Litorja 1998a
1.82398.1 CH3OH (g) → CH4 (g) + O (g, singlet) ΔrH°(0 K) = 133.94 ± 0.17 kcal/molNguyen 2015a
1.72397.1 CH3OH (g) → CH3 (g) + OH (g) ΔrH°(0 K) = 90.12 ± 0.17 kcal/molNguyen 2015a
1.52400.1 CH3OH (g) → CH2 (g, triplet) + H2O (g) ΔrH°(0 K) = 81.77 ± 0.17 kcal/molNguyen 2015a
1.52399.1 CH3OH (g) → CH2 (g, singlet) + H2O (g) ΔrH°(0 K) = 90.84 ± 0.17 kcal/molNguyen 2015a
1.32467.1 CH3OH (g) → CH2O (g) + H2 (g) ΔrH°(0 K) = 20.28 ± 0.17 kcal/molNguyen 2015a
1.12510.6 CH3OH (g) → HCOH (g, trans) + H2 (g) ΔrH°(0 K) = 72.44 ± 0.17 kcal/molNguyen 2015a
1.0118.2 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
1.02403.1 CH3OH (l) + 3/2 O2 (g) → CO2 (g) + 2 H2O (cr,l) ΔrH°(303.15 K) = -725.36 ± 0.13 (×7.025) kJ/molChao 1965, mw conversion
0.82443.10 CH2OH (g) → CH2O (g) + H (g) ΔrH°(0 K) = 121.88 ± 0.46 (×1.682) kJ/molMarenich 2003b, note unc2
0.82531.11 [HCO]+ (g) → H+ (g) + CO (g) ΔrH°(0 K) = 586.51 ± 0.2 kJ/molCzako 2008
0.72443.1 CH2OH (g) → CH2O (g) + H (g) ΔrH°(0 K) = 10160 ± 70 cm-1Ryazanov 2012
0.71888.1 2 H2 (g) + C (graphite) → CH4 (g) ΔrG°(1165 K) = 37.521 ± 0.068 kJ/molSmith 1946, note COf, 3rd Law
0.73187.1 CH3OH (g) + [CH3CHOH]+ (g) → CH3CH2OH (g) + [CH2OH]+ (g) ΔrH°(0 K) = 0.848 ± 0.006 eVRuscic 1993, Ruscic 1994c
0.62439.9 [CH2OH]+ (g) → C (g) + 3 H (g) + O (g) ΔrH°(0 K) = 212.63 ± 0.50 kcal/molMatus 2007
0.62390.11 CH3OH (g) → 4 H (g) + C (g) + O (g) ΔrH°(0 K) = 480.94 ± 0.30 kcal/molKarton 2011

Top 10 species with enthalpies of formation correlated to the ΔfH° of [CH2OH]+ (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
70.9 MethanolCH3OH (g)CO-190.01-200.89± 0.15kJ/mol32.04186 ±
0.00090		67-56-1*0
69.4 MethanolCH3OH (l)CO-235.25-238.59± 0.15kJ/mol32.04186 ±
0.00090		67-56-1*500
34.0 HydroxymethylCH2OH (g)[CH2]O-10.46-16.77± 0.28kJ/mol31.03392 ±
0.00088		2597-43-5*0
31.8 Methanol cation[CH3OH]+ (g)[CH3+]O856.84846.52± 0.32kJ/mol32.04131 ±
0.00090		12538-91-9*0
27.6 MethoxyCH3O (g)C[O]28.8521.48± 0.29kJ/mol31.03392 ±
0.00088		2143-68-2*0
27.1 Methoxide[CH3O]- (g)C[O-]-122.63-130.35± 0.30kJ/mol31.03447 ±
0.00088		3315-60-4*0
20.5 Methyl nitriteCH3ONO (g)CON=O-55.62-66.29± 0.45kJ/mol61.0401 ±
0.0010		624-91-9*0
20.5 Methyl nitriteCH3ONO (g, cis)CON=O-55.62-67.40± 0.45kJ/mol61.0401 ±
0.0010		624-91-9*2
20.1 FormaldehydeCH2O (g)C=O-105.379-109.218± 0.098kJ/mol30.02598 ±
0.00087		50-00-0*0
20.1 FormaldehydeCH2O (g, singlet)C=O-105.379-109.218± 0.098kJ/mol30.02598 ±
0.00087		50-00-0*2

Most Influential reactions involving [CH2OH]+ (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
0.6092442.1 CH3OH (g) → [CH2OH]+ (g) + H (g) ΔrH°(0 K) = 11.6454 ± 0.0017 eVBorkar 2011
0.4102240.1 HCN (g) + [CH2OH]+ (g) → [HCNH]+ (g) + CH2O (g) ΔrG°(300 K) = 0.5 ± 0.5 kcal/molWolf 1977, est unc
0.3493187.1 CH3OH (g) + [CH3CHOH]+ (g) → CH3CH2OH (g) + [CH2OH]+ (g) ΔrH°(0 K) = 0.848 ± 0.006 eVRuscic 1993, Ruscic 1994c
0.2282444.1 [CH2OH]+ (g) → CH2O (g) + H+ (g) ΔrH°(0 K) = 704.98 ± 0.39 kJ/molCzako 2009
0.2092437.3 CH2OH (g) → [CH2OH]+ (g) ΔrH°(0 K) = 7.553 ± 0.006 (×1.022) eVRuscic 1991, Ruscic 1991a, Litorja 1998a
0.1952442.2 CH3OH (g) → [CH2OH]+ (g) + H (g) ΔrH°(0 K) = 11.649 ± 0.003 eVRuscic 1993
0.1282452.9 [CH2OH]+ (g) → [CH3O]+ (g) ΔrH°(0 K) = 82.70 ± 0.50 kcal/molMatus 2007
0.0442437.1 CH2OH (g) → [CH2OH]+ (g) ΔrH°(0 K) = 7.56 ± 0.01 (×1.325) eVDyke 1984
0.0222452.7 [CH2OH]+ (g) → [CH3O]+ (g) ΔrH°(0 K) = 82.92 ± 1.2 kcal/molRuscic CBS-n
0.0222452.8 [CH2OH]+ (g) → [CH3O]+ (g) ΔrH°(0 K) = 82.56 ± 1.2 kcal/molRuscic W1RO
0.0203188.7 CH3OH (g) + [CH3CHOH]+ (g, anti) → CH3CH2OH (g) + [CH2OH]+ (g) ΔrH°(0 K) = 0.827 ± 0.025 eVMatus 2007, est unc
0.0192437.2 CH2OH (g) → [CH2OH]+ (g) ΔrH°(0 K) = 7.56 ± 0.02 eVTao 1992
0.0192452.4 [CH2OH]+ (g) → [CH3O]+ (g) ΔrH°(0 K) = 81.80 ± 1.3 kcal/molRuscic G4
0.0183898.7 (CH2OH)2 (g) → CH2OH (g) + [CH2OH]+ (g) ΔrH°(0 K) = 11.178 ± 0.040 eVRuscic W1RO
0.0162452.3 [CH2OH]+ (g) → [CH3O]+ (g) ΔrH°(0 K) = 81.45 ± 1.4 kcal/molRuscic G3X
0.0122437.12 CH2OH (g) → [CH2OH]+ (g) ΔrH°(0 K) = 7.523 ± 0.025 eVMatus 2007, est unc
0.0122452.6 [CH2OH]+ (g) → [CH3O]+ (g) ΔrH°(0 K) = 83.27 ± 1.6 kcal/molRuscic CBS-n
0.0072439.9 [CH2OH]+ (g) → C (g) + 3 H (g) + O (g) ΔrH°(0 K) = 212.63 ± 0.50 kcal/molMatus 2007
0.0063188.6 CH3OH (g) + [CH3CHOH]+ (g, anti) → CH3CH2OH (g) + [CH2OH]+ (g) ΔrH°(0 K) = 0.848 ± 0.043 eVRuscic CBS-n
0.0053188.3 CH3OH (g) + [CH3CHOH]+ (g, anti) → CH3CH2OH (g) + [CH2OH]+ (g) ΔrH°(0 K) = 0.838 ± 0.048 eVRuscic G3X
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. 1.122g of the Thermochemical Network (2019); available at ATcT.anl.gov
4   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)
5   Y.-C. Chang, B. Xiong, D. H. Bross, B. Ruscic, and C. Y. Ng,
A Vacuum Ultraviolet laser Pulsed Field Ionization-Photoion Study of Methane (CH4): Determination of the Appearance Energy of Methylium From Methane with Unprecedented Precision and the Resulting Impact on the Bond Dissociation Energies of CH4 and CH4+.
Phys. Chem. Chem. Phys. 19, 9592-9605 (2017) [DOI: 10.1039/c6cp08200a] (part of 2017 PCCP Hot Articles collection)
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.