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

This version of ATcT results was partially described in Ruscic et al. [4], and was also used for the initial development of high-accuracy ANLn composite electronic structure methods [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
Carbon atom anionC- (g)[C-]589.624594.771± 0.050kJ/mol12.01125 ±
0.00080		14337-00-9*0

Representative Geometry of C- (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of C- (g)

The 20 contributors listed below account only for 33.8% of the provenance of ΔfH° of C- (g).
A total of 741 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
9.01565.2 CO (g) → C+ (g) + O (g) ΔrH°(0 K) = 22.3713 ± 0.0015 eVNg 2007
3.7117.2 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
3.01642.1 2 H2 (g) + C (graphite) → CH4 (g) ΔrG°(1165 K) = 37.521 ± 0.068 kJ/molSmith 1946, note COf, 3rd Law
2.11573.5 C (graphite) + CO2 (g) → 2 CO (g) ΔrG°(1165 K) = -33.545 ± 0.058 kJ/molSmith 1946, note COf, 3rd Law
1.81553.5 CO (g) → C (g) + O (g) ΔrH°(0 K) = 89632 ± 27 cm-1Ruscic 2003
1.73911.9 C6H6 (g) → 6 C (g) + 6 H (g) ΔrH°(0 K) = 5463.0 ± 1.8 kJ/molHarding 2011
1.61519.7 C (graphite) + O2 (g) → CO2 (g) ΔrH°(298.15 K) = -393.464 ± 0.024 kJ/molHawtin 1966, note CO2e
1.51551.3 CO (g) → C (g) + O (g) ΔrH°(0 K) = 89620 ± 29 cm-1Douglas 1955, Schmid 1935, note COj
1.41779.1 C2H4 (g) + 3 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -1411.18 ± 0.30 kJ/molRossini 1937
0.93911.6 C6H6 (g) → 6 C (g) + 6 H (g) ΔrH°(0 K) = 1306.17 ± 0.60 kcal/molKarton 2009a
0.82359.1 CH3CCH (g) + 4 O2 (g) → 3 CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -463.131 ± 0.204 kcal/molWagman 1945, Wagman 1945a
0.71722.1 C2H6 (g) + 7/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l) ΔrH°(298.15 K) = -1560.68 ± 0.25 kJ/molPittam 1972
0.63924.10 C6H5 (g) → 6 C (g) + 5 H (g) ΔrH°(0 K) = 1195.15 ± 0.60 kcal/molKarton 2009a
0.61523.7 CO2 (g) → C (g) + 2 O (g) ΔrH°(0 K) = 1598.16 ± 0.56 kJ/molHarding 2008
0.61519.5 C (graphite) + O2 (g) → CO2 (g) ΔrH°(298.15 K) = -393.468 ± 0.038 kJ/molFraser 1952, note CO2f
0.61519.4 C (graphite) + O2 (g) → CO2 (g) ΔrH°(298.15 K) = -393.462 ± 0.038 kJ/molLewis 1965, note CO2d
0.61556.7 CO (g) → C (g) + O (g) ΔrH°(0 K) = 1071.94 ± 0.56 kJ/molHarding 2008
0.51524.1 CO2 (g) → C (g) + 2 O (g) ΔrH°(0 K) = 1598.6 ± 0.6 kJ/molRuscic 2003
0.51516.1 C- (g) → C (g) ΔrH°(0 K) = 1.262119 ± 0.000040 eVScheer 1998, note unc
0.41513.5 C (graphite) → C (g) ΔrG°(2625 K) = 305.3 ± 0.7 kJ/molWachi 1972, note Ca, 3rd Law

Top 10 species with enthalpies of formation correlated to the ΔfH° of C- (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
99.7 Carbon atomC (g)[C]711.401716.886± 0.050kJ/mol12.01070 ±
0.00080		7440-44-0*0
99.7 Carbon atomC (g, triplet)[C]711.401716.886± 0.050kJ/mol12.01070 ±
0.00080		7440-44-0*1
99.6 Carbon atomC (g, singlet)[C]833.332838.478± 0.050kJ/mol12.01070 ±
0.00080		7440-44-0*2
99.6 Carbon atom cationC+ (g)[C+]1797.8541803.452± 0.050kJ/mol12.01015 ±
0.00080		14067-05-1*0
88.0 Methyliumylidene[CH]+ (g)[CH+]1619.7581623.102± 0.057kJ/mol13.01809 ±
0.00080		24361-82-8*0
64.3 Acetylene cation[HCCH]+ (g)C#[CH+]1328.851328.18± 0.14kJ/mol26.0367 ±
0.0016		25641-79-6*0
64.3 AcetyleneHCCH (g)C#C228.84228.28± 0.14kJ/mol26.0373 ±
0.0016		74-86-2*0
60.7 EthynylC2H (g)[CH][C]563.87567.99± 0.15kJ/mol25.0293 ±
0.0016		2122-48-7*0
52.9 Ethynylium[C2H]+ (g)[CH][C+]1687.591690.93± 0.16kJ/mol25.0288 ±
0.0016		16456-59-0*0
47.6 Ethynide[C2H]- (g)[CH][C-]277.42280.83± 0.19kJ/mol25.0299 ±
0.0016		29075-95-4*0

Most Influential reactions involving C- (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
0.9921516.1 C- (g) → C (g) ΔrH°(0 K) = 1.262119 ± 0.000040 eVScheer 1998, note unc
0.0051586.1 [C2]- (g) → C (g) + C- (g) ΔrH°(0 K) = 188.7 ± 1.5 (×1.067) kcal/molSordo 2001, Chan 2004
0.0031516.7 C- (g) → C (g) ΔrH°(0 K) = 1.26273 ± 0.00070 eVKlopper 2010
0.0021516.2 C- (g) → C (g) ΔrH°(0 K) = 1.2629 ± 0.0003 (×2.594) eVFeldmann 1977
0.0011516.3 C- (g) → C (g) ΔrH°(0 K) = 1.26288 ± 0.00100 eVOliveira 1999, Martin 1998a, est unc
0.0001784.1 C2H4 (g) → [CH4]+ (g) + C- (g) ΔrH°(0 K) = 17.40 ± 0.16 eVPlessis 1987
0.0002010.1 [CN]- (g) → C- (g) + N (g) ΔrH°(0 K) = 10.28 ± 0.1 eVPolak 2002, est unc
0.0002010.2 [CN]- (g) → C- (g) + N (g) ΔrH°(0 K) = 10.17 ± 0.1 (×1.576) eVPolak 2002, est unc
0.0001516.5 C- (g) → C (g) ΔrH°(0 K) = 1.259 ± 0.050 eVGutsev 1998, est unc
0.0001516.6 C- (g) → C (g) ΔrH°(0 K) = 1.210 ± 0.075 eVWijesundera 1998, est unc
0.0001516.8 C- (g) → C (g) ΔrH°(0 K) = 1.196 ± 0.082 eVRuscic G3B3
0.0001516.4 C- (g) → C (g) ΔrH°(0 K) = 1.236 ± 0.15 eVNoga 2000, 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 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. 1.122 of the Thermochemical Network (2016); available at ATcT.anl.gov
4   B. Ruscic,
Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry.
J. Phys. Chem. A 119, 7810-7837 (2015) [DOI: 10.1021/acs.jpca.5b01346]
5   S. J. Klippenstein, L. B. Harding, and B. Ruscic,
Ab initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species.
J. Phys. Chem. A 121, 6580-6602 (2017) [DOI: 10.1021/acs.jpca.7b05945]
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.