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 cation | C+ (g) | ![[C+]](../images/310.png) | 1797.854 | 1803.452 | ± 0.050 | kJ/mol | 12.01015 ± 0.00080 | 14067-05-1*0 |
Representative Geometry of C+ (g)
Top contributors to the provenance of ΔfH° of C+ (g)
The 20 contributors listed below account only for 33.9% of the provenance of ΔfH° of C+ (g).A total of 745 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 |
|---|---|---|---|---|
| 9.1 | 1565.2 | CO (g) → C+ (g) + O (g) | ΔrH°(0 K) = 22.3713 ± 0.0015 eV | Ng 2007 |
| 3.8 | 117.2 | 1/2 O2 (g) + H2 (g) → H2O (cr,l) | ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/mol | Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930 |
| 3.0 | 1642.1 | 2 H2 (g) + C (graphite) → CH4 (g) | ΔrG°(1165 K) = 37.521 ± 0.068 kJ/mol | Smith 1946, note COf, 3rd Law |
| 2.1 | 1573.5 | C (graphite) + CO2 (g) → 2 CO (g) | ΔrG°(1165 K) = -33.545 ± 0.058 kJ/mol | Smith 1946, note COf, 3rd Law |
| 1.8 | 1553.5 | CO (g) → C (g) + O (g) | ΔrH°(0 K) = 89632 ± 27 cm-1 | Ruscic 2003 |
| 1.7 | 3911.9 | C6H6 (g) → 6 C (g) + 6 H (g) | ΔrH°(0 K) = 5463.0 ± 1.8 kJ/mol | Harding 2011 |
| 1.6 | 1519.7 | C (graphite) + O2 (g) → CO2 (g) | ΔrH°(298.15 K) = -393.464 ± 0.024 kJ/mol | Hawtin 1966, note CO2e |
| 1.5 | 1551.3 | CO (g) → C (g) + O (g) | ΔrH°(0 K) = 89620 ± 29 cm-1 | Douglas 1955, Schmid 1935, note COj |
| 1.5 | 1779.1 | C2H4 (g) + 3 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -1411.18 ± 0.30 kJ/mol | Rossini 1937 |
| 0.9 | 3911.6 | C6H6 (g) → 6 C (g) + 6 H (g) | ΔrH°(0 K) = 1306.17 ± 0.60 kcal/mol | Karton 2009a |
| 0.8 | 2359.1 | CH3CCH (g) + 4 O2 (g) → 3 CO2 (g) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -463.131 ± 0.204 kcal/mol | Wagman 1945, Wagman 1945a |
| 0.7 | 1722.1 | C2H6 (g) + 7/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l) | ΔrH°(298.15 K) = -1560.68 ± 0.25 kJ/mol | Pittam 1972 |
| 0.6 | 3924.10 | C6H5 (g) → 6 C (g) + 5 H (g) | ΔrH°(0 K) = 1195.15 ± 0.60 kcal/mol | Karton 2009a |
| 0.6 | 1523.7 | CO2 (g) → C (g) + 2 O (g) | ΔrH°(0 K) = 1598.16 ± 0.56 kJ/mol | Harding 2008 |
| 0.6 | 1519.5 | C (graphite) + O2 (g) → CO2 (g) | ΔrH°(298.15 K) = -393.468 ± 0.038 kJ/mol | Fraser 1952, note CO2f |
| 0.6 | 1519.4 | C (graphite) + O2 (g) → CO2 (g) | ΔrH°(298.15 K) = -393.462 ± 0.038 kJ/mol | Lewis 1965, note CO2d |
| 0.6 | 1556.7 | CO (g) → C (g) + O (g) | ΔrH°(0 K) = 1071.94 ± 0.56 kJ/mol | Harding 2008 |
| 0.5 | 1524.1 | CO2 (g) → C (g) + 2 O (g) | ΔrH°(0 K) = 1598.6 ± 0.6 kJ/mol | Ruscic 2003 |
| 0.5 | 1513.5 | C (graphite) → C (g) | ΔrG°(2625 K) = 305.3 ± 0.7 kJ/mol | Wachi 1972, note Ca, 3rd Law |
| 0.4 | 2601.5 | C(CH3)4 (g) → 5 C (g) + 12 H (g) | ΔrH°(0 K) = 1501.86 ± 0.60 kcal/mol | Karton 2009b |
Top 10 species with enthalpies of formation correlated to the ΔfH° of C+ (g)
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 |
|---|---|---|---|---|---|---|---|---|---|
| 99.9 | Carbon atom | C (g) | ![[C]](../images/16.png) | 711.401 | 716.886 | ± 0.050 | kJ/mol | 12.01070 ± 0.00080 | 7440-44-0*0 |
| 99.9 | Carbon atom | C (g, triplet) | ![[C]](../images/844.png) | 711.401 | 716.886 | ± 0.050 | kJ/mol | 12.01070 ± 0.00080 | 7440-44-0*1 |
| 99.9 | Carbon atom | C (g, singlet) | ![[C]](../images/704.png) | 833.332 | 838.478 | ± 0.050 | kJ/mol | 12.01070 ± 0.00080 | 7440-44-0*2 |
| 99.6 | Carbon atom anion | C- (g) | ![[C-]](../images/489.png) | 589.624 | 594.771 | ± 0.050 | kJ/mol | 12.01125 ± 0.00080 | 14337-00-9*0 |
| 88.3 | Methyliumylidene | [CH]+ (g) | ![[CH+]](../images/313.png) | 1619.758 | 1623.102 | ± 0.057 | kJ/mol | 13.01809 ± 0.00080 | 24361-82-8*0 |
| 64.5 | Acetylene cation | [HCCH]+ (g) | ![C#[CH+]](../images/355.png) | 1328.85 | 1328.18 | ± 0.14 | kJ/mol | 26.0367 ± 0.0016 | 25641-79-6*0 |
| 64.5 | Acetylene | HCCH (g) |  | 228.84 | 228.28 | ± 0.14 | kJ/mol | 26.0373 ± 0.0016 | 74-86-2*0 |
| 60.8 | Ethynyl | C2H (g) | ![[CH][C]](../images/119.png) | 563.87 | 567.99 | ± 0.15 | kJ/mol | 25.0293 ± 0.0016 | 2122-48-7*0 |
| 53.1 | Ethynylium | [C2H]+ (g) | ![[CH][C+]](../images/361.png) | 1687.59 | 1690.93 | ± 0.16 | kJ/mol | 25.0288 ± 0.0016 | 16456-59-0*0 |
| 47.7 | Ethynide | [C2H]- (g) | ![[CH][C-]](../images/171.png) | 277.42 | 280.83 | ± 0.19 | kJ/mol | 25.0299 ± 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 |
|---|---|---|---|---|
| 0.995 | 1707.2 | [CH]+ (g) → C+ (g) + H (g) | ΔrH°(0 K) = 32946.7 ± 2.2 cm-1 | Hechtfischer 2002, note unc |
| 0.595 | 1515.2 | C (g) → C+ (g) | ΔrH°(0 K) = 90820.33 ± 0.08 cm-1 | Glab 1998, Johansson 1966, Cooksy 1986 |
| 0.380 | 1515.1 | C (g) → C+ (g) | ΔrH°(0 K) = 90820.42 ± 0.10 cm-1 | Johansson 1966, Moore 1970 |
| 0.122 | 1585.1 | [C2]+ (g) → C (g) + C+ (g) | ΔrH°(0 K) = 5.634 ± 0.050 eV | Shi 2013a, est unc |
| 0.120 | 1565.2 | CO (g) → C+ (g) + O (g) | ΔrH°(0 K) = 22.3713 ± 0.0015 eV | Ng 2007 |
| 0.031 | 2009.4 | [CN]+ (g) → C+ (g) + N (g) | ΔrH°(0 K) = 115.7 ± 1.5 kcal/mol | Peterson 1995 |
| 0.023 | 1515.3 | C (g) → C+ (g) | ΔrH°(0 K) = 90820.1 ± 0.4 cm-1 | Biemont 1999 |
| 0.011 | 2009.3 | [CN]+ (g) → C+ (g) + N (g) | ΔrH°(0 K) = 117.7 ± 2.5 kcal/mol | Peterson 1995, est unc |
| 0.010 | 2009.1 | [CN]+ (g) → C+ (g) + N (g) | ΔrH°(0 K) = 4.965 ± 0.1 (×1.164) eV | Polak 2002, est unc |
| 0.004 | 2009.2 | [CN]+ (g) → C+ (g) + N (g) | ΔrH°(0 K) = 4.914 ± 0.1 (×1.682) eV | Polak 2002, est unc |
| 0.003 | 1707.1 | [CH]+ (g) → C+ (g) + H (g) | ΔrH°(0 K) = 32907 ± 23 (×1.756) cm-1 | Helm 1982 |
| 0.000 | 1564.1 | CO (g) → C+ (g) + O- (g) | ΔrH°(0 K) = 20.91 ± 0.02 eV | Oertel 1980 |
| 0.000 | 1707.3 | [CH]+ (g) → C+ (g) + H (g) | ΔrH°(0 K) = 32892.51 ± 100 cm-1 | Barinovs 2004, est unc |
| 0.000 | 1515.7 | C (g) → C+ (g) | ΔrH°(0 K) = 11.26100 ± 0.00070 (×1.022) eV | Klopper 2010 |
| 0.000 | 1565.1 | CO (g) → C+ (g) + O (g) | ΔrH°(0 K) = 22.4 ± 0.1 eV | Oertel 1980 |
| 0.000 | 1515.6 | C (g) → C+ (g) | ΔrH°(0 K) = 11.250 ± 0.040 eV | Parthiban 2001 |
| 0.000 | 1515.5 | C (g) → C+ (g) | ΔrH°(0 K) = 11.248 ± 0.040 eV | Parthiban 2001 |
| 0.000 | 1515.4 | C (g) → C+ (g) | ΔrH°(0 K) = 11.214 ± 0.095 eV | Ruscic G3B3 |
| 1 |
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Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.0005 kJ/mol.
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/.