Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

Carbon hexacation

Formula: [C]+6 (g)

CAS RN: 16249-02-8

ATcT ID: 16249-02-8*0

SMILES: [C+6]

InChI: InChI=1S/C/q+6

InChIKey: HKTRHIPIHLWWPR-UHFFFAOYSA-N

Hills Formula: C1+6

2D Image:

Aliases: [C]+6; Carbon hexacation; Carbon ion (6+); Carbon atom hexacation; Carbon atom ion (6+); Atomic carbon hexacation; Atomic carbon ion (6+); Monocarbon hexacation; Monocarbon ion (6+); Moncarbon hexacation; Moncarbon ion (6+)

Relative Molecular Mass: 12.00741 ± 0.00080

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
100101.750	100106.897	± 0.051	kJ/mol

3D Image of [C]+6 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [C]+6 (g)

The 20 contributors listed below account only for 59.0% of the provenance of Δ_fH° of [C]+6 (g).
A total of 625 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
22.1	2119.1	[C]+2 (g) → [C]+3 (g)	Δ_rH°(0 K) = 386241.0 ± 2 cm-1	NIST Atomic Web, Olme 1970
12.4	2120.1	[C]+3 (g) → [C]+4 (g)	Δ_rH°(0 K) = 520175.3 ± 1.5 cm-1	Tunklev 1997, NIST Atomic Web
5.1	2172.11	CO (g) → C (g) + O (g)	Δ_rH°(0 K) = 1071.92 ± 0.10 (×1.215) kJ/mol	Thorpe 2021
3.5	2182.2	CO (g) → C+ (g) + O (g)	Δ_rH°(0 K) = 22.3713 ± 0.0015 eV	Ng 2007
3.5	2279.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
1.9	2190.9	C (graphite) + CO2 (g) → 2 CO (g)	Δ_rG°(1165 K) = -33.545 ± 0.058 kJ/mol	Smith 1946, note COf, 3rd Law
1.8	121.2	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
1.5	2134.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
0.7	2169.5	CO (g) → C (g) + O (g)	Δ_rH°(0 K) = 89632 ± 27 cm-1	Ruscic 2003
0.7	6498.8	C6H6 (g) → 6 C (g) + 6 H (g)	Δ_rH°(0 K) = 5463.0 ± 1.8 kJ/mol	Harding 2011
0.6	2167.3	CO (g) → C (g) + O (g)	Δ_rH°(0 K) = 89620 ± 29 cm-1	Douglas 1955, Schmid 1935, note COj
0.6	2134.4	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.462 ± 0.038 kJ/mol	Lewis 1965, note CO2d
0.6	2134.5	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.468 ± 0.038 kJ/mol	Fraser 1952, note CO2f
0.6	2432.1	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
0.5	8579.1	C60 (cr,l) + 60 O2 (g) → 60 CO2 (g)	Δ_rH°(298.15 K) = -25965 ± 20 kJ/mol	Kolesov 1996, est unc
0.5	8552.5	C6H4(C2H2(CC(C4H4))) (g) → 14 C (g) + 10 H (g)	Δ_rH°(0 K) = 11890.6 ± 5.2 kJ/mol	Karton 2021
0.5	6498.5	C6H6 (g) → 6 C (g) + 6 H (g)	Δ_rH°(0 K) = 1305.43 ± 0.50 kcal/mol	Karton 2017
0.5	8548.5	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
0.4	2134.11	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
0.3	8570.5	C6H5C6H5 (g) → 12 C (g) + 10 H (g)	Δ_rH°(0 K) = 10492.4 ± 5.2 kJ/mol	Karton 2021

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [C]+6 (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
99.9	Carbon pentacation	[C]+5 (g)	52824.596	52829.742	± 0.051	kJ/mol	12.00796 ± 0.00080	14280-11-6*0
99.8	Carbon tetracation	[C]+4 (g)	14993.612	14998.759	± 0.051	kJ/mol	12.00851 ± 0.00080	16092-62-9*0
93.4	Carbon trication	[C]+3 (g)	8770.934	8776.080	± 0.047	kJ/mol	12.00905 ± 0.00080	14067-06-2*0
80.6	Carbon dication	[C]+2 (g)	4150.466	4155.612	± 0.041	kJ/mol	12.00960 ± 0.00080	16092-61-8*0
80.6	Carbon cation	C+ (g)	1797.849	1803.447	± 0.041	kJ/mol	12.01015 ± 0.00080	14067-05-1*0
80.5	Carbon	C (g, singlet)	833.327	838.474	± 0.041	kJ/mol	12.01070 ± 0.00080	7440-44-0*2
80.5	Carbon	C (g, quintuplet)	1114.959	1120.105	± 0.041	kJ/mol	12.01070 ± 0.00080	7440-44-0*3
80.5	Carbon	C (g, triplet)	711.396	716.881	± 0.041	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
80.5	Carbon	C (g)	711.396	716.881	± 0.041	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
80.2	Carbon anion	C- (g)	589.620	594.766	± 0.041	kJ/mol	12.01125 ± 0.00080	14337-00-9*0

Most Influential reactions involving [C]+6 (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
0.716	2123.2	[C]+5 (g) → [C]+6 (g)	Δ_rH°(0 K) = 3952061.45 ± 0.10 cm-1	Erickson 1977, note std dev
0.276	2123.4	[C]+5 (g) → [C]+6 (g)	Δ_rH°(0 K) = 3952061.67 ± 0.10 (×1.61) cm-1	Johnson 1985, NIST Atomic Web, note std dev
0.007	2123.3	[C]+5 (g) → [C]+6 (g)	Δ_rH°(0 K) = 3952061.4 ± 1 cm-1	Garcia 1965
0.000	2123.1	[C]+5 (g) → [C]+6 (g)	Δ_rH°(0 K) = 3951950 ± 50 (×2.278) cm-1	NSRDS-NBS 35, est unc
0.000	2124.5	[C]+4 (g) → [C]+6 (g)	Δ_rH°(0 K) = 882.037 ± 0.040 (×1.189) eV	Ruscic W1RO
0.000	2124.4	[C]+4 (g) → [C]+6 (g)	Δ_rH°(0 K) = 881.762 ± 0.075 (×4.362) eV	Ruscic CBS-n
0.000	2124.1	[C]+4 (g) → [C]+6 (g)	Δ_rH°(0 K) = 881.78 ± 0.35 eV	Barmaki 2019, Laulan 2018, est unc
0.000	2124.2	[C]+4 (g) → [C]+6 (g)	Δ_rH°(0 K) = 881.529 ± 0.073 (×7.661) eV	Ruscic G4
0.000	2123.5	[C]+5 (g) → [C]+6 (g)	Δ_rH°(0 K) = 489.81 ± 0.25 eV	Laulan 2018, Barmaki 2019, est unc

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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
5		B. Ruscic and D. H. Bross Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		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]
8		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 [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.