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
Methoxide[CH3O]- (g)C[O-]-122.63-130.35± 0.30kJ/mol31.03447 ±
0.00088		3315-60-4*0

Representative Geometry of [CH3O]- (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of [CH3O]- (g)

The 20 contributors listed below account only for 51.4% of the provenance of ΔfH° of [CH3O]- (g).
A total of 244 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
7.52422.13 CH3OH (g) → CH3O (g) + H (g) ΔrH°(0 K) = 104.06 ± 0.17 kcal/molNguyen 2015a
7.02419.1 [CH3O]- (g) → CH3O (g) ΔrH°(0 K) = 12655 ± 15 cm-1Nee 2006
5.92451.10 CH2OH (g) → CH3O (g) ΔrH°(0 K) = 9.47 ± 0.17 kcal/molNguyen 2015a
5.42428.1 CH3OH (g) + F- (g) → [CH3O]- (g) + HF (g) ΔrH°(0 K) = 0.462 ± 0.003 (×3.589) eVDeTuri 1999, Ervin 2002
3.72430.1 CH3O (g) → CH3 (g) + O (g) ΔrH°(0 K) = 87.8 ± 0.3 kcal/molOsborn 1995, Osborn 1997
3.22396.2 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
1.92421.9 [CH3O]- (g) → C (g) + 3 H (g) + O (g) ΔrH°(0 K) = 413.01 ± 0.50 kcal/molMatus 2007
1.72431.1 CH3O (g) → CH2O (g) + H (g) ΔrH°(0 K) = 6950 ± 150 cm-1Dertinger 1995
1.54985.1 [C6H5CH2]- (g) → C6H5CH2 (g) ΔrH°(0 K) = 0.912 ± 0.006 eVGunion 1992
1.52419.2 [CH3O]- (g) → CH3O (g) ΔrH°(0 K) = 1.572 ± 0.004 eVRamond 2000
1.43255.1 [CH3CH2O]- (g) + CH3OH (g) → [CH3O]- (g) + CH3CH2OH (g) ΔrH°(0 K) = 0.129 ± 0.004 (×3.364) eVDeTuri 1999, Ervin 2002
1.42430.10 CH3O (g) → CH3 (g) + O (g) ΔrH°(0 K) = 366.45 ± 2 kJ/molMarenich 2006, est unc
1.32424.9 CH3OH (g) → [CH3O]- (g) + H+ (g) ΔrH°(0 K) = 381.8 ± 0.50 kcal/molMatus 2007
1.22417.11 CH3O (g) → C (g) + 3 H (g) + O (g) ΔrH°(0 K) = 376.52 ± 0.3 (×1.719) kcal/molFeller 2008
1.12417.10 CH3O (g) → C (g) + 3 H (g) + O (g) ΔrH°(0 K) = 376.49 ± 0.50 (×1.091) kcal/molMatus 2007
1.12431.11 CH3O (g) → CH2O (g) + H (g) ΔrH°(0 K) = 79.62 ± 2 (×1.114) kJ/molMarenich 2006, est unc
0.92419.3 [CH3O]- (g) → CH3O (g) ΔrH°(0 K) = 1.568 ± 0.005 eVOsborn 1998
0.92431.12 CH3O (g) → CH2O (g) + H (g) ΔrH°(0 K) = 6653 ± 200 cm-1Kamarchik 2012, est unc
0.92423.1 CH3OH (g) → CH3O (g) + H (g) ΔrH°(0 K) = 436.14 ± 2 kJ/molMarenich 2006, est unc
0.92444.1 [CH2OH]+ (g) → CH2O (g) + H+ (g) ΔrH°(0 K) = 704.98 ± 0.39 kJ/molCzako 2009

Top 10 species with enthalpies of formation correlated to the ΔfH° of [CH3O]- (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
87.1 MethoxyCH3O (g)C[O]28.8521.48± 0.29kJ/mol31.03392 ±
0.00088		2143-68-2*0
56.2 Benzylide[C6H5CH2]- (g)c1ccc(cc1)[CH2-]141.76122.85± 0.44kJ/mol91.1310 ±
0.0056		18860-15-6*0
35.4 MethanolCH3OH (g)CO-190.01-200.89± 0.15kJ/mol32.04186 ±
0.00090		67-56-1*0
34.7 MethanolCH3OH (l)CO-235.25-238.59± 0.15kJ/mol32.04186 ±
0.00090		67-56-1*500
29.0 BenzylC6H5CH2 (g)c1ccc(cc1)[CH2]229.92211.10± 0.60kJ/mol91.1305 ±
0.0056		2154-56-5*0
28.9 Benzylium[C6H5CH2]+ (g)c1ccc(cc1)[CH2+]929.34909.84± 0.61kJ/mol91.1299 ±
0.0056		6711-19-9*0
27.1 Hydroxymethylium[CH2OH]+ (g)[CH2+]O717.70709.76± 0.18kJ/mol31.03337 ±
0.00088		18682-95-6*0
27.0 HydroxymethylCH2OH (g)[CH2]O-10.46-16.77± 0.28kJ/mol31.03392 ±
0.00088		2597-43-5*0
19.6 Ethoxide[CH3CH2O]- (g)CC[O-]-163.65-178.59± 0.49kJ/mol45.0610 ±
0.0017		16331-64-9*0
19.1 EthoxyCH3CH2O (g, X 2A")CC[O]1.48-12.42± 0.48kJ/mol45.0605 ±
0.0017		2154-50-9*51

Most Influential reactions involving [CH3O]- (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
0.9914993.2 [C6H5CH2]- (g) + CH3OH (g) → C6H5CH3 (g) + [CH3O]- (g) ΔrG°(300 K) = 0.16 ± 0.02 kcal/molEllison 1996
0.6722419.1 [CH3O]- (g) → CH3O (g) ΔrH°(0 K) = 12655 ± 15 cm-1Nee 2006
0.1452419.2 [CH3O]- (g) → CH3O (g) ΔrH°(0 K) = 1.572 ± 0.004 eVRamond 2000
0.1313255.1 [CH3CH2O]- (g) + CH3OH (g) → [CH3O]- (g) + CH3CH2OH (g) ΔrH°(0 K) = 0.129 ± 0.004 (×3.364) eVDeTuri 1999, Ervin 2002
0.1092453.7 [CH2OH]- (g) → [CH3O]- (g) ΔrH°(0 K) = -31.86 ± 1.2 kcal/molRuscic CBS-n
0.1092453.8 [CH2OH]- (g) → [CH3O]- (g) ΔrH°(0 K) = -31.50 ± 1.2 kcal/molRuscic W1RO
0.0932453.4 [CH2OH]- (g) → [CH3O]- (g) ΔrH°(0 K) = -31.57 ± 1.3 kcal/molRuscic G4
0.0932419.3 [CH3O]- (g) → CH3O (g) ΔrH°(0 K) = 1.568 ± 0.005 eVOsborn 1998
0.0882298.6 [CH2CN]- (g) + CH3OH (g) → CH3CN (g) + [CH3O]- (g) ΔrH°(0 K) = 8.41 ± 0.8 kcal/molRuscic W1RO
0.0802453.3 [CH2OH]- (g) → [CH3O]- (g) ΔrH°(0 K) = -31.30 ± 1.4 kcal/molRuscic G3X
0.0732814.1 CH2CCH2 (g) + [CH3O]- (g) → CH3OH (g) + [CH2CCH]- (g) ΔrG°(298.15 K) = -2.10 ± 0.35 (×1.874) kcal/molRobinson 1995
0.0722428.1 CH3OH (g) + F- (g) → [CH3O]- (g) + HF (g) ΔrH°(0 K) = 0.462 ± 0.003 (×3.589) eVDeTuri 1999, Ervin 2002
0.0702812.1 CH3CCH (g) + [CH3O]- (g) → CH3OH (g) + [CH3CC]- (g) ΔrG°(298.15 K) = -0.7 ± 0.2 (×3.914) kcal/molBartmess 1979
0.0612453.6 [CH2OH]- (g) → [CH3O]- (g) ΔrH°(0 K) = -32.35 ± 1.6 kcal/molRuscic CBS-n
0.0562298.5 [CH2CN]- (g) + CH3OH (g) → CH3CN (g) + [CH3O]- (g) ΔrH°(0 K) = 8.01 ± 1.0 kcal/molRuscic CBS-n
0.0562298.3 [CH2CN]- (g) + CH3OH (g) → CH3CN (g) + [CH3O]- (g) ΔrH°(0 K) = 7.96 ± 1.0 kcal/molRuscic G4
0.0503255.10 [CH3CH2O]- (g) + CH3OH (g) → [CH3O]- (g) + CH3CH2OH (g) ΔrH°(0 K) = 2.91 ± 0.50 kcal/molMatus 2007, est unc
0.0392298.2 [CH2CN]- (g) + CH3OH (g) → CH3CN (g) + [CH3O]- (g) ΔrH°(0 K) = 8.34 ± 1.2 kcal/molRuscic G3X
0.0332298.4 [CH2CN]- (g) + CH3OH (g) → CH3CN (g) + [CH3O]- (g) ΔrH°(0 K) = 7.89 ± 1.3 kcal/molRuscic CBS-n
0.0222542.8 [HCO]- (g) + CH3OH (g) → [CH3O]- (g) + CH2O (g) ΔrH°(0 K) = -12.15 ± 0.8 kcal/molRuscic W1RO, Ruscic W1U
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.