Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Methyliumylidene

Formula: [CH]+ (g)

CAS RN: 24361-82-8

ATcT ID: 24361-82-8*0

SMILES: [CH+]

InChI: InChI=1S/CH/h1H/q+1

InChIKey: WVVLBIYUCXYYEU-UHFFFAOYSA-N

Hills Formula: C1H1+

2D Image:

Aliases: [CH]+; Methyliumylidene; Methyliumylidene ion; Methyliumylidene cation; Methyliumylidene ion (1+); Methylidyne cation; Methylidyne ion (1+); Methyne cation; Methyne ion (1+); Carbon hydride cation; Carbon hydride ion (1+); Carbon monohydride cation; Carbon monohydride (1+); CH+

Relative Molecular Mass: 13.01809 ± 0.00080

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1619.749	1623.093	± 0.041	kJ/mol

3D Image of [CH]+ (g)

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Top contributors to the provenance of Δ_fH° of [CH]+ (g)

The 20 contributors listed below account only for 37.8% of the provenance of Δ_fH° of [CH]+ (g).
A total of 999 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
5.7	2376.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
5.0	2278.2	CO (g) → C+ (g) + O (g)	Δ_rH°(0 K) = 22.3713 ± 0.0015 eV	Ng 2007
3.2	2268.12	CO (g) → C (g) + O (g)	Δ_rH°(0 K) = 89608 ± 15 cm-1	Thorpe 2024
3.0	125.2	1/2 O2 (g) + H2 (g) → H2O (cr,l)	Δ_rH°(298.15 K) = -285.8261 ± 0.040 kJ/mol	Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
2.7	2452.1	[CH]+ (g) → C+ (g) + H (g)	Δ_rH°(0 K) = 32946.7 ± 0.6 cm-1	Cho 2016, note unc
2.6	2286.9	C (graphite) + CO2 (g) → 2 CO (g)	Δ_rG°(1165 K) = -33.545 ± 0.058 kJ/mol	Smith 1946, note COf, 3rd Law
2.4	2228.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
2.3	2262.1	CO (g) → C (g) + O (g)	Δ_rH°(0 K) = 89597.3 ± 12.0 (×1.477) cm-1	Kepa 2014, note unc2
1.3	2262.2	CO (g) → C (g) + O (g)	Δ_rH°(0 K) = 89592 ± 15 (×1.542) cm-1	Eidelsberg 1987
1.0	2265.5	CO (g) → C (g) + O (g)	Δ_rH°(0 K) = 89632 ± 27 cm-1	Ruscic 2003
0.9	2228.4	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.462 ± 0.038 kJ/mol	Lewis 1965, note CO2d
0.9	2228.5	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.468 ± 0.038 kJ/mol	Fraser 1952, note CO2f
0.9	6925.8	C6H6 (g) → 6 C (g) + 6 H (g)	Δ_rH°(0 K) = 5463.0 ± 1.8 kJ/mol	Harding 2011
0.8	2261.3	CO (g) → C (g) + O (g)	Δ_rH°(0 K) = 89620 ± 29 cm-1	Douglas 1955, Schmid 1935, note COj
0.7	9451.1	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -25965 ± 20 kJ/mol	Kolesov 1996, est unc
0.7	2531.1	CH2CH2 (g) + 3 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -1411.18 ± 0.30 kJ/mol	Rossini 1937
0.7	9415.6	C6H4(C2H2(CC(C4H4))) (g) → 14 C (g) + 10 H (g)	Δ_rH°(0 K) = 11890.6 ± 5.2 kJ/mol	Karton 2021
0.7	6925.5	C6H6 (g) → 6 C (g) + 6 H (g)	Δ_rH°(0 K) = 1305.43 ± 0.50 kcal/mol	Karton 2017
0.7	9411.6	C6H4(CH(CC(C4H4)CH)) (g) → 14 C (g) + 10 H (g)	Δ_rH°(0 K) = 11866.6 ± 5.2 kJ/mol	Karton 2021, Karton 2012a
0.6	2228.11	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -94.051 ± 0.011 kcal/mol	Prosen 1944a, Cox 1970, NBS TN270, NBS Tables 1989

Top 10 species with enthalpies of formation correlated to the Δ_fH° 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	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
98.5	Carbon cation	C+ (g)	1797.845	1803.443	± 0.040	kJ/mol	12.01015 ± 0.00080	14067-05-1*0
98.5	Carbon	C (g)	711.393	716.878	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
98.5	Carbon	C (g, triplet)	711.393	716.878	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
98.5	Carbon	C (g, singlet)	833.324	838.470	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*2
98.5	Carbon	C (g, quintuplet)	1114.956	1120.102	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*3
98.4	Carbon dication	[C]+2 (g)	4150.462	4155.609	± 0.040	kJ/mol	12.00960 ± 0.00080	16092-61-8*0
98.1	Carbon anion	C- (g)	589.616	594.763	± 0.040	kJ/mol	12.01125 ± 0.00080	14337-00-9*0
92.8	Ethynylene	C2 (g, triplet)	827.207	833.912	± 0.085	kJ/mol	24.0214 ± 0.0016	12070-15-4*1
92.8	Ethynylene	C2 (g, singlet)	819.984	826.557	± 0.085	kJ/mol	24.0214 ± 0.0016	12070-15-4*2
92.8	Ethynylene	C2 (g)	819.984	828.450	± 0.085	kJ/mol	24.0214 ± 0.0016	12070-15-4*0

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
0.927	2452.1	[CH]+ (g) → C+ (g) + H (g)	Δ_rH°(0 K) = 32946.7 ± 0.6 cm-1	Cho 2016, note unc
0.157	2443.1	CH (g) → [CH]+ (g)	Δ_rH°(0 K) = 85828.7 ± 15 cm-1	Thorpe 2021a, Thorpe 2021
0.097	2595.5	[CH3C]+ (g) + CH3 (g) → [CH]+ (g) + CH3CH2 (g)	Δ_rH°(0 K) = 65.21 ± 0.9 kcal/mol	Ruscic W1RO
0.097	2594.5	[CH3C]+ (g) + CH4 (g) → [CH]+ (g) + CH3CH3 (g)	Δ_rH°(0 K) = 69.00 ± 0.9 kcal/mol	Ruscic W1RO
0.079	2595.4	[CH3C]+ (g) + CH3 (g) → [CH]+ (g) + CH3CH2 (g)	Δ_rH°(0 K) = 64.77 ± 1.0 kcal/mol	Ruscic CBS-n
0.079	2595.2	[CH3C]+ (g) + CH3 (g) → [CH]+ (g) + CH3CH2 (g)	Δ_rH°(0 K) = 64.75 ± 1.0 kcal/mol	Ruscic G4
0.078	2594.2	[CH3C]+ (g) + CH4 (g) → [CH]+ (g) + CH3CH3 (g)	Δ_rH°(0 K) = 68.72 ± 1.0 kcal/mol	Ruscic G4
0.078	2594.4	[CH3C]+ (g) + CH4 (g) → [CH]+ (g) + CH3CH3 (g)	Δ_rH°(0 K) = 68.47 ± 1.0 kcal/mol	Ruscic CBS-n
0.069	2452.2	[CH]+ (g) → C+ (g) + H (g)	Δ_rH°(0 K) = 32946.7 ± 2.2 cm-1	Hechtfischer 2002, note unc
0.065	2595.1	[CH3C]+ (g) + CH3 (g) → [CH]+ (g) + CH3CH2 (g)	Δ_rH°(0 K) = 64.91 ± 1.1 kcal/mol	Ruscic G3X
0.065	2594.1	[CH3C]+ (g) + CH4 (g) → [CH]+ (g) + CH3CH3 (g)	Δ_rH°(0 K) = 68.42 ± 1.1 kcal/mol	Ruscic G3X
0.031	2595.3	[CH3C]+ (g) + CH3 (g) → [CH]+ (g) + CH3CH2 (g)	Δ_rH°(0 K) = 63.35 ± 1.3 (×1.215) kcal/mol	Ruscic CBS-n
0.028	2594.3	[CH3C]+ (g) + CH4 (g) → [CH]+ (g) + CH3CH3 (g)	Δ_rH°(0 K) = 67.23 ± 1.3 (×1.269) kcal/mol	Ruscic CBS-n
0.008	2443.3	CH (g) → [CH]+ (g)	Δ_rH°(0 K) = 10.640 ± 0.008 eV	Gans 2016, as quoted by CODATA Key Vals
0.003	2443.2	CH (g) → [CH]+ (g)	Δ_rH°(0 K) = 85850 ± 100 cm-1	Herzberg 1969a
0.001	2452.5	[CH]+ (g) → C+ (g) + H (g)	Δ_rH°(0 K) = 32945.5 ± 15 cm-1	Thorpe 2021a, Thorpe 2021
0.000	2443.11	CH (g) → [CH]+ (g)	Δ_rH°(0 K) = 10.632 ± 0.040 eV	Ruscic W1RO
0.000	2452.3	[CH]+ (g) → C+ (g) + H (g)	Δ_rH°(0 K) = 32907 ± 23 (×1.756) cm-1	Helm 1982
0.000	2443.7	CH (g) → [CH]+ (g)	Δ_rH°(0 K) = 10.634 ± 0.073 eV	Ruscic G4
0.000	2443.10	CH (g) → [CH]+ (g)	Δ_rH°(0 K) = 10.631 ± 0.075 eV	Ruscic CBS-n

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 21^st 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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
5		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]
6		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]

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 [5] and Ruscic and Bross[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.