Selected ATcT [1, 2] enthalpy of formation based on version 1.122d of the Thermochemical Network [3]
This version of ATcT results was generated from an expansion of version 1.122b [4][5] to include the enthalpies of formation of methylamine, dimethylamine and trimethylamine that were used as reference values to derive the bond dissociation energies of 20 diatomic molecules containing 3d transition metals.[6].| Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass |
ATcT ID |
|---|---|---|---|---|---|---|---|---|
| Hydride | H- (g) | ![[H-]](../images/129.png) | 143.264 | 145.228 | ± 0.000 | kJ/mol | 1.008489 ± 0.000070 | 12184-88-2*0 |
Representative Geometry of H- (g)
Top contributors to the provenance of ΔfH° of H- (g)
The 4 contributors listed below account for 90.8% of the provenance of ΔfH° of H- (g).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 |
|---|---|---|---|---|
| 68.9 | 74.9 | H- (g) → H (g) | ΔrH°(0 K) = 6083.064145 ± 0.000030 cm-1 | Drake 1999, Andersen 1999 |
| 13.6 | 57.14 | H2 (g) → 2 H (g) | ΔrH°(0 K) = 36118.0695 ± 0.0020 cm-1 | Piszczatowski 2009, note unc |
| 4.1 | 63.1 | H2 (g, para) → H2 (g) | ΔrH°(0 K) = 0.0 ± 0.0 cm-1 | triv |
| 4.1 | 65.1 | H2 (g, ortho) → [H2]+ (g) | ΔrH°(0 K) = 124299.00429 ± 0.00071 cm-1 | Liu 2009, note unc, Hannemann 2006, Osterwalder 2004, Karr 2008, Korobov 2006, Korobov 2006a, Korobov 2008 |
Top 10 species with enthalpies of formation correlated to the ΔfH° of H- (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 |
|---|---|---|---|---|---|---|---|---|---|
| 55.4 | Hydrogen atom | H (g) | ![[H]](../images/15.png) | 216.034 | 217.998 | ± 0.000 | kJ/mol | 1.007940 ± 0.000070 | 12385-13-6*0 |
| 42.5 | Hydron | H+ (g) | ![[H+]](../images/26.png) | 1528.084 | 1530.047 | ± 0.000 | kJ/mol | 1.007391 ± 0.000070 | 12408-02-5*0 |
| 38.5 | Dihydrogen cation | [H2]+ (g) | ![[H][H+]](../images/720.png) | 1488.364 | 1488.480 | ± 0.000 | kJ/mol | 2.01533 ± 0.00014 | 12184-90-6*0 |
| 26.2 | Dihydrogen | H2 (g, ortho) | ![[H][H]](../images/1121.png) | 1.417 | 0.019 | ± 0.000 | kJ/mol | 2.01588 ± 0.00014 | 1333-74-0*1 |
| 25.3 | Dihydrogen cation | [H2]+ (g, para) | ![[H][H+]](../images/1148.png) | 1488.364 | 1488.480 | ± 0.000 | kJ/mol | 2.01533 ± 0.00014 | 12184-90-6*2 |
| 22.5 | Deuterium hydride cation | [HD]+ (g) | ![[H][2H+]](../images/852.png) | 1490.498 | 1490.587 | ± 0.000 | kJ/mol | 3.021493 ± 0.000070 | 12181-16-7*0 |
| 22.1 | Dihydrogen | H2 (g, para) | ![[H][H]](../images/1199.png) | -0.000 | -0.058 | ± 0.000 | kJ/mol | 2.01588 ± 0.00014 | 1333-74-0*2 |
| 21.2 | Deuterium hydride | HD (g) | ![[H][2H]](../images/1009.png) | 0.328 | 0.319 | ± 0.000 | kJ/mol | 3.022042 ± 0.000070 | 13983-20-5*0 |
| 18.9 | Dihydrogen cation | [H2]+ (g, ortho) | ![[H][H+]](../images/1061.png) | 1489.060 | 1488.480 | ± 0.000 | kJ/mol | 2.01533 ± 0.00014 | 12184-90-6*1 |
Most Influential reactions involving H- (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 |
|---|---|---|---|---|
| 0.996 | 74.9 | H- (g) → H (g) | ΔrH°(0 K) = 6083.064145 ± 0.000030 cm-1 | Drake 1999, Andersen 1999 |
| 0.942 | 72.1 | [H2]- (g) → H (g) + H- (g) | ΔrH°(0 K) = 8819.364 ± 100 cm-1 | Srivastava 2012, est unc |
| 0.256 | 2134.1 | [CH3NH]- (g) + H2 (g) → H- (g) + CH3NH2 (g) | ΔrG°(296 K) = -1.46 ± 0.29 kcal/mol | MacKay 1976, note unc2 |
| 0.082 | 1372.4 | [NH2]- (g) + H2 (g) → H- (g) + NH3 (g) | ΔrG°(296 K) = -1.916 ± 0.272 kcal/mol | Bohme 1973, MacKay 1976, note unc2 |
| 0.038 | 1372.2 | [NH2]- (g) + H2 (g) → H- (g) + NH3 (g) | ΔrG°(297 K) = -1.945 ± 0.400 kcal/mol | Bohme 1973, note unc2 |
| 0.015 | 368.1 | [HOOO]- (g, gauche) → OOO (g) + H- (g) | ΔrH°(0 K) = 99 ± 3 kcal/mol | Elliott 2003, est unc |
| 0.004 | 2472.1 | [HCO]- (g) → H- (g) + CO (g) | ΔrH°(0 K) = 4.45 ± 1.50 kcal/mol | van Mourik 2000, est unc |
| 0.002 | 4467.1 | C6H6 (g) → [C6H5]+ (g) + H- (g) | ΔrH°(298.15 K) = 1196 ± 16 kJ/mol | Nicolaides 1997, note unc4 |
| 0.002 | 1959.1 | CH3CH3 (g) → [CH3CH2]+ (g) + H- (g) | ΔrH°(0 K) = 11.71 ± 0.06 eV | Chupka 1967 |
| 0.002 | 74.3 | H- (g) → H (g) | ΔrH°(0 K) = 6083.06 ± 0.02 cm-1 | Hotop 1985, Aashamar 1970, Hotop 1975 |
| 0.001 | 2179.1 | CH2NH (g) → [HCNH]+ (g) + H- (g) | ΔrH°(298.15 K) = 231.8 ± 2.5 (×3.513) kcal/mol | DeFrees 1978 |
| 0.001 | 74.2 | H- (g) → H (g) | ΔrH°(0 K) = 6083.092 ± 0.01 (×2.828) cm-1 | Pekeris 1962, Pekeris 1958 |
| 0.000 | 1392.1 | [NH]- (g) → N (g) + H- (g) | ΔrH°(0 K) = 67.1 ± 1.0 (×2.538) kcal/mol | Morosi 1999, Ruscic G3B3, note unc2 |
| 0.000 | 74.1 | H- (g) → H (g) | ΔrH°(0 K) = 6082.99 ± 0.15 cm-1 | Lykke 1991 |
| 0.000 | 74.6 | H- (g) → H (g) | ΔrH°(0 K) = 6083.0983 ± 0.2 cm-1 | Cafiero 2003, Kinghorn 1997, est unc |
| 0.000 | 76.3 | H2 (g) → H+ (g) + H- (g) | ΔrH°(0 K) = 139714.8 ± 1.0 (×1.044) cm-1 | Shiell 2000 |
| 0.000 | 74.4 | H- (g) → H (g) | ΔrH°(0 K) = 6082.8 ± 0.7 cm-1 | Harms 1997 |
| 0.000 | 76.4 | H2 (g) → H+ (g) + H- (g) | ΔrH°(0 K) = 139712.6 ± 1.0 (×1.189) cm-1 | Dehmer 1975a |
| 0.000 | 76.1 | H2 (g) → H+ (g) + H- (g) | ΔrH°(0 K) = 139714 ± 3 cm-1 | Pratt 1992 |
| 0.000 | 76.2 | H2 (g) → H+ (g) + H- (g) | ΔrH°(0 K) = 139711 ± 3 cm-1 | Pratt 1992 |
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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/.