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].
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Methane |
| Formula: CH4 (g) |
| CAS RN: 74-82-8 |
| ATcT ID: 74-82-8*0 |
| SMILES: C |
| InChI: InChI=1S/CH4/h1H4 |
| InChIKey: VNWKTOKETHGBQD-UHFFFAOYSA-N |
| Hills Formula: C1H4 |
2D Image: |
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| Aliases: CH4; Methane; Methyl hydride; Marsh gas |
| Relative Molecular Mass: 16.04246 ± 0.00085 |
| ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units |
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| -66.540 | -74.510 | ± 0.043 | kJ/mol |
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3D Image of CH4 (g) |
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Top contributors to the provenance of ΔfH° of CH4 (g)The 20 contributors listed below account only for 62.2% of the provenance of ΔfH° of CH4 (g).
A total of 374 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.
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Contribution
(%) | TN
ID | Reaction | Measured Quantity | Reference | | 40.1 | 2376.1 | 2 H2 (g) + C (graphite) → CH4 (g) | ΔrG°(1165 K) = 37.521 ± 0.068 kJ/mol | Smith 1946, note COf, 3rd Law | | 7.0 | 2374.7 | CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -890.578 ± 0.078 kJ/mol | Schley 2010 | | 6.1 | 125.2 | 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 | | 1.1 | 2228.7 | C (graphite) + O2 (g) → CO2 (g) | ΔrH°(298.15 K) = -393.464 ± 0.024 kJ/mol | Hawtin 1966, note CO2e | | 0.9 | 2374.4 | CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -890.61 ± 0.21 kJ/mol | Dale 2002 | | 0.6 | 2278.2 | CO (g) → C+ (g) + O (g) | ΔrH°(0 K) = 22.3713 ± 0.0015 eV | Ng 2007 | | 0.6 | 2374.8 | CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -890.482 ± 0.260 kJ/mol | Haloua 2015 | | 0.6 | 2374.6 | CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -890.44 ± 0.26 kJ/mol | GOMB Ref Calorimeter, Alexandrov 2002 | | 0.5 | 2286.9 | C (graphite) + CO2 (g) → 2 CO (g) | ΔrG°(1165 K) = -33.545 ± 0.058 kJ/mol | Smith 1946, note COf, 3rd Law | | 0.4 | 2228.4 | C (graphite) + O2 (g) → CO2 (g) | ΔrH°(298.15 K) = -393.462 ± 0.038 kJ/mol | Lewis 1965, note CO2d | | 0.4 | 2228.5 | C (graphite) + O2 (g) → CO2 (g) | ΔrH°(298.15 K) = -393.468 ± 0.038 kJ/mol | Fraser 1952, note CO2f | | 0.4 | 2268.12 | CO (g) → C (g) + O (g) | ΔrH°(0 K) = 89608 ± 15 cm-1 | Thorpe 2024 | | 0.4 | 115.11 | H2O (g) → O (g) + 2 H (g) | ΔrH°(0 K) = 917.80 ± 0.15 kJ/mol | Thorpe 2021 | | 0.4 | 2389.12 | CH3 (g) → C (g) + 3 H (g) | ΔrH°(0 K) = 289.11 ± 0.10 kcal/mol | Feller 2016, note unc2 | | 0.3 | 157.1 | OH (g) → [OH]+ (g) | ΔrH°(0 K) = 104989 ± 5 (×2.327) cm-1 | Wiedmann 1992, note unc | | 0.3 | 2374.1 | CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) | ΔrH°(303.15 K) = -889.849 ± 0.350 kJ/mol | Rossini 1931a, Rossini 1931b, Prosen 1945, Rossini 1940, note CH4 | | 0.3 | 2374.5 | CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -890.43 ± 0.35 kJ/mol | Alexandrov 2002a, Alexandrov 2002 | | 0.3 | 3836.1 | 4 CH4 (g) → CH3CHCCH2 (g) + 5 H2 (g) | ΔrH°(0 K) = 442.41 ± 2.00 kJ/mol | Klippenstein 2017 | | 0.3 | 167.6 | H2O (g) → [OH]+ (g) + H (g) | ΔrH°(0 K) = 18.1183 ± 0.0015 (×1.044) eV | Bodi 2014 | | 0.3 | 2228.11 | C (graphite) + O2 (g) → CO2 (g) | ΔrH°(298.15 K) = -94.051 ± 0.011 kcal/mol | Prosen 1944a, Cox 1970, NBS TN270, NBS Tables 1989 | | 40.1 | 2376.1 | 2 H2 (g) + C (graphite) → CH4 (g) | ΔrG°(1165 K) = 37.521 ± 0.068 kJ/mol | Smith 1946, note COf, 3rd Law | | 7.0 | 2374.7 | CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -890.578 ± 0.078 kJ/mol | Schley 2010 | | 6.1 | 125.2 | 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 | | 1.1 | 2228.7 | C (graphite) + O2 (g) → CO2 (g) | ΔrH°(298.15 K) = -393.464 ± 0.024 kJ/mol | Hawtin 1966, note CO2e | | 0.9 | 2374.4 | CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -890.61 ± 0.21 kJ/mol | Dale 2002 | | 0.6 | 2278.2 | CO (g) → C+ (g) + O (g) | ΔrH°(0 K) = 22.3713 ± 0.0015 eV | Ng 2007 | | 0.6 | 2374.8 | CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -890.482 ± 0.260 kJ/mol | Haloua 2015 | | 0.6 | 2374.6 | CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -890.44 ± 0.26 kJ/mol | GOMB Ref Calorimeter, Alexandrov 2002 | | 0.5 | 2286.9 | C (graphite) + CO2 (g) → 2 CO (g) | ΔrG°(1165 K) = -33.545 ± 0.058 kJ/mol | Smith 1946, note COf, 3rd Law | | 0.4 | 2228.4 | C (graphite) + O2 (g) → CO2 (g) | ΔrH°(298.15 K) = -393.462 ± 0.038 kJ/mol | Lewis 1965, note CO2d | | 0.4 | 2228.5 | C (graphite) + O2 (g) → CO2 (g) | ΔrH°(298.15 K) = -393.468 ± 0.038 kJ/mol | Fraser 1952, note CO2f | | 0.4 | 2268.12 | CO (g) → C (g) + O (g) | ΔrH°(0 K) = 89608 ± 15 cm-1 | Thorpe 2024 | | 0.4 | 115.11 | H2O (g) → O (g) + 2 H (g) | ΔrH°(0 K) = 917.80 ± 0.15 kJ/mol | Thorpe 2021 | | 0.4 | 2389.12 | CH3 (g) → C (g) + 3 H (g) | ΔrH°(0 K) = 289.11 ± 0.10 kcal/mol | Feller 2016, note unc2 | | 0.3 | 157.1 | OH (g) → [OH]+ (g) | ΔrH°(0 K) = 104989 ± 5 (×2.327) cm-1 | Wiedmann 1992, note unc | | 0.3 | 2374.1 | CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) | ΔrH°(303.15 K) = -889.849 ± 0.350 kJ/mol | Rossini 1931a, Rossini 1931b, Prosen 1945, Rossini 1940, note CH4 | | 0.3 | 2374.5 | CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -890.43 ± 0.35 kJ/mol | Alexandrov 2002a, Alexandrov 2002 | | 0.3 | 3836.1 | 4 CH4 (g) → CH3CHCCH2 (g) + 5 H2 (g) | ΔrH°(0 K) = 442.41 ± 2.00 kJ/mol | Klippenstein 2017 | | 0.3 | 167.6 | H2O (g) → [OH]+ (g) + H (g) | ΔrH°(0 K) = 18.1183 ± 0.0015 (×1.044) eV | Bodi 2014 | | 0.3 | 2228.11 | C (graphite) + O2 (g) → CO2 (g) | ΔrH°(298.15 K) = -94.051 ± 0.011 kcal/mol | Prosen 1944a, Cox 1970, NBS TN270, NBS Tables 1989 |
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Top 10 species with enthalpies of formation correlated to the ΔfH° of CH4 (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.
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Correlation
Coefficent
(%) | Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative
Molecular
Mass | ATcT ID | | 96.1 | Methylium | [CH3]+ (g) | ![[CH3+]](../images/145.png) | 1099.355 | 1095.412 | ± 0.045 | kJ/mol | 15.03397 ±
0.00083 | 14531-53-4*0 | | 96.1 | Methylium | [CH3]+ (g) | | 1099.355 | 1095.412 | ± 0.045 | kJ/mol | 15.03397 ±
0.00083 | 14531-53-4*0 | | 85.2 | Methyl | CH3 (g) | ![[CH3]](../images/33.png) | 149.883 | 146.482 | ± 0.049 | kJ/mol | 15.03452 ±
0.00083 | 2229-07-4*0 | | 85.2 | Methyl | CH3 (g) | | 149.883 | 146.482 | ± 0.049 | kJ/mol | 15.03452 ±
0.00083 | 2229-07-4*0 | | 77.0 | Methane cation | [CH4]+ (g) | ![[CH4+]](../images/749.png) | 1150.689 | 1144.306 | ± 0.057 | kJ/mol | 16.04191 ±
0.00085 | 20741-88-2*0 | | 77.0 | Methane cation | [CH4]+ (g) | | 1150.689 | 1144.306 | ± 0.057 | kJ/mol | 16.04191 ±
0.00085 | 20741-88-2*0 | | 70.8 | Methane | CH4 (aq, undissoc) |  | | -87.692 | ± 0.062 | kJ/mol | 16.04246 ±
0.00085 | 74-82-8*1000 | | 70.8 | Methane | CH4 (aq, undissoc) | | | -87.692 | ± 0.062 | kJ/mol | 16.04246 ±
0.00085 | 74-82-8*1000 | | 45.8 | Carbonic acid | C(O)(OH)2 (aq, undissoc) |  | | -698.669 | ± 0.028 | kJ/mol | 62.0248 ±
0.0012 | 463-79-6*1000 | | 45.8 | Carbonic acid | C(O)(OH)2 (aq, undissoc) | | | -698.669 | ± 0.028 | kJ/mol | 62.0248 ±
0.0012 | 463-79-6*1000 | | 45.2 | Water | H2O (l, eq.press.) |  | | -285.802 | ± 0.022 | kJ/mol | 18.01528 ±
0.00033 | 7732-18-5*589 | | 45.2 | Water | H2O (l) |  | | -285.801 | ± 0.022 | kJ/mol | 18.01528 ±
0.00033 | 7732-18-5*590 | | 45.2 | Oxonium | [H3O]+ (aq) | ![[OH3+]](../images/3234.png) | | -285.801 | ± 0.022 | kJ/mol | 19.02267 ±
0.00037 | 13968-08-6*800 | | 45.2 | Water | H2O (cr,l) |  | -286.273 | -285.801 | ± 0.022 | kJ/mol | 18.01528 ±
0.00033 | 7732-18-5*500 | | 45.2 | Oxonium | [H3O]+ (aq) | | | -285.801 | ± 0.022 | kJ/mol | 19.02267 ±
0.00037 | 13968-08-6*800 | | 45.2 | Water | H2O (cr,l) | | -286.273 | -285.801 | ± 0.022 | kJ/mol | 18.01528 ±
0.00033 | 7732-18-5*500 | | 45.2 | Water | H2O (cr, l, eq.press.) |  | -286.275 | -285.802 | ± 0.022 | kJ/mol | 18.01528 ±
0.00033 | 7732-18-5*499 | | 45.2 | Water | H2O (l, eq.press.) | | | -285.802 | ± 0.022 | kJ/mol | 18.01528 ±
0.00033 | 7732-18-5*589 | | 45.2 | Water | H2O (l) | | | -285.801 | ± 0.022 | kJ/mol | 18.01528 ±
0.00033 | 7732-18-5*590 | | 45.2 | Water | H2O (cr, l, eq.press.) | | -286.275 | -285.802 | ± 0.022 | kJ/mol | 18.01528 ±
0.00033 | 7732-18-5*499 |
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Most Influential reactions involving CH4 (g)Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.
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Influence
Coefficient | TN
ID | Reaction | Measured Quantity | Reference | | 0.988 | 2370.1 | CH4 (g) → [CH4]+ (g) | ΔrH°(0 K) = 101752.2 ± 3.0 cm-1 | Worner 2007, note unc | | 0.957 | 2399.1 | CH4 (g) → [CH3]+ (g) + H (g) | ΔrH°(0 K) = 14.32271 ± 0.00013 eV | Chang 2017 | | 0.736 | 2377.1 | CH4 (g) → CH4 (aq, undissoc) | ΔrG°(298.15 K) = 16.300 ± 0.05 kJ/mol | Clever 1987 | | 0.726 | 2372.3 | [CH4]- (g) → CH4 (g) | ΔrH°(0 K) = -0.997 ± 0.061 eV | Ruscic G4 | | 0.657 | 9193.1 | 5 CH4 (g) → HCCCCCH (g, triplet) + 9 H2 (g) | ΔrH°(0 K) = 1059.82 ± 2.00 kJ/mol | Klippenstein 2017 | | 0.595 | 6752.6 | HCCBr (g) + CH3Br (g) → BrCCBr (g) + CH4 (g) | ΔrH°(0 K) = 12.8 ± 2.5 kJ/mol | Bross 2023 | | 0.518 | 5308.1 | 2 CH4 (g) + 2 H2O (g) → CH3OCO (g, syn-staggered) + 9/2 H2 (g) | ΔrH°(0 K) = 459.60 ± 2.00 kJ/mol | Klippenstein 2017 | | 0.511 | 4521.1 | 2 CH4 (g) + H2O (g) → HCC(O)H (g, syn-triplet) + 4 H2 (g) | ΔrH°(0 K) = 633.00 ± 1.5 kJ/mol | Klippenstein 2017 | | 0.402 | 6425.1 | CHI3 (g) + CH3I (g) → CI4 (g) + CH4 (g) | ΔrH°(0 K) = 15.4 ± 2.5 kJ/mol | Bross 2023 | | 0.401 | 2376.1 | 2 H2 (g) + C (graphite) → CH4 (g) | ΔrG°(1165 K) = 37.521 ± 0.068 kJ/mol | Smith 1946, note COf, 3rd Law | | 0.391 | 2858.6 | HCCNH (g) + CH4 (g) → CH3NH (g) + HCCH (g) | ΔrH°(0 K) = 87.84 ± 1.5 kJ/mol | Klippenstein 2017 | | 0.348 | 8046.1 | 2 CH4 (g) + 2 H2O (g) → OCCO (g) + 6 H2 (g) | ΔrH°(0 K) = 625.09 ± 2.00 kJ/mol | Klippenstein 2017 | | 0.319 | 2374.7 | CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -890.578 ± 0.078 kJ/mol | Schley 2010 | | 0.318 | 7545.1 | 3 CH4 (g) + H2O (g) → CH2C(OH)CH2 (g) + 9/2 H2 (g) | ΔrH°(0 K) = 442.37 ± 2.00 kJ/mol | Klippenstein 2017 | | 0.308 | 6524.6 | CH4 (g) + CCl4 (g) → 2 CH2Cl2 (g) | ΔrH°(0 K) = -4.40 ± 0.25 kcal/mol | Karton 2017, Karton 2011, Karton 2007, Karton 2006 | | 0.273 | 6688.11 | CH2CHF (g) + CH4 (g) → CH2CH2 (g) + CH3F (g) | ΔrH°(0 K) = 8.36 ± 0.20 kcal/mol | Karton 2011 | | 0.265 | 6270.8 | HCCCl (g) + CH3Cl (g) → ClCCCl (g) + CH4 (g) | ΔrH°(0 K) = 2.93 ± 0.25 kcal/mol | Karton 2017, Karton 2011, Karton 2007, Karton 2006 | | 0.261 | 6324.6 | 4 CH3Cl (g) → CCl4 (g) + 3 CH4 (g) | ΔrH°(0 K) = 2.52 ± 0.30 kcal/mol | Karton 2017 | | 0.252 | 2384.5 | [CH5]+ (g) + CO2 (g) → [HOCO]+ (g) + CH4 (g) | ΔrG°(296 K) = 7.92 ± 0.20 kJ/mol | Bohme 1973a, 3rd Law, note unc | | 0.252 | 8817.7 | SiH3SiH3 (g) + 2 CH4 (g) → CH3CH3 (g) + 2 SiH4 (g) | ΔrH°(0 K) = 13.99 ± 0.2 kcal/mol | Karton 2011, Karton 2007b | | 0.988 | 2370.1 | CH4 (g) → [CH4]+ (g) | ΔrH°(0 K) = 101752.2 ± 3.0 cm-1 | Worner 2007, note unc | | 0.957 | 2399.1 | CH4 (g) → [CH3]+ (g) + H (g) | ΔrH°(0 K) = 14.32271 ± 0.00013 eV | Chang 2017 | | 0.736 | 2377.1 | CH4 (g) → CH4 (aq, undissoc) | ΔrG°(298.15 K) = 16.300 ± 0.05 kJ/mol | Clever 1987 | | 0.726 | 2372.3 | [CH4]- (g) → CH4 (g) | ΔrH°(0 K) = -0.997 ± 0.061 eV | Ruscic G4 | | 0.657 | 9193.1 | 5 CH4 (g) → HCCCCCH (g, triplet) + 9 H2 (g) | ΔrH°(0 K) = 1059.82 ± 2.00 kJ/mol | Klippenstein 2017 | | 0.595 | 6752.6 | HCCBr (g) + CH3Br (g) → BrCCBr (g) + CH4 (g) | ΔrH°(0 K) = 12.8 ± 2.5 kJ/mol | Bross 2023 | | 0.518 | 5308.1 | 2 CH4 (g) + 2 H2O (g) → CH3OCO (g, syn-staggered) + 9/2 H2 (g) | ΔrH°(0 K) = 459.60 ± 2.00 kJ/mol | Klippenstein 2017 | | 0.511 | 4521.1 | 2 CH4 (g) + H2O (g) → HCC(O)H (g, syn-triplet) + 4 H2 (g) | ΔrH°(0 K) = 633.00 ± 1.5 kJ/mol | Klippenstein 2017 | | 0.402 | 6425.1 | CHI3 (g) + CH3I (g) → CI4 (g) + CH4 (g) | ΔrH°(0 K) = 15.4 ± 2.5 kJ/mol | Bross 2023 | | 0.401 | 2376.1 | 2 H2 (g) + C (graphite) → CH4 (g) | ΔrG°(1165 K) = 37.521 ± 0.068 kJ/mol | Smith 1946, note COf, 3rd Law | | 0.391 | 2858.6 | HCCNH (g) + CH4 (g) → CH3NH (g) + HCCH (g) | ΔrH°(0 K) = 87.84 ± 1.5 kJ/mol | Klippenstein 2017 | | 0.348 | 8046.1 | 2 CH4 (g) + 2 H2O (g) → OCCO (g) + 6 H2 (g) | ΔrH°(0 K) = 625.09 ± 2.00 kJ/mol | Klippenstein 2017 | | 0.319 | 2374.7 | CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l) | ΔrH°(298.15 K) = -890.578 ± 0.078 kJ/mol | Schley 2010 | | 0.318 | 7545.1 | 3 CH4 (g) + H2O (g) → CH2C(OH)CH2 (g) + 9/2 H2 (g) | ΔrH°(0 K) = 442.37 ± 2.00 kJ/mol | Klippenstein 2017 | | 0.308 | 6524.6 | CH4 (g) + CCl4 (g) → 2 CH2Cl2 (g) | ΔrH°(0 K) = -4.40 ± 0.25 kcal/mol | Karton 2017, Karton 2011, Karton 2007, Karton 2006 | | 0.273 | 6688.11 | CH2CHF (g) + CH4 (g) → CH2CH2 (g) + CH3F (g) | ΔrH°(0 K) = 8.36 ± 0.20 kcal/mol | Karton 2011 | | 0.265 | 6270.8 | HCCCl (g) + CH3Cl (g) → ClCCCl (g) + CH4 (g) | ΔrH°(0 K) = 2.93 ± 0.25 kcal/mol | Karton 2017, Karton 2011, Karton 2007, Karton 2006 | | 0.261 | 6324.6 | 4 CH3Cl (g) → CCl4 (g) + 3 CH4 (g) | ΔrH°(0 K) = 2.52 ± 0.30 kcal/mol | Karton 2017 | | 0.252 | 2384.5 | [CH5]+ (g) + CO2 (g) → [HOCO]+ (g) + CH4 (g) | ΔrG°(296 K) = 7.92 ± 0.20 kJ/mol | Bohme 1973a, 3rd Law, note unc | | 0.252 | 8817.7 | SiH3SiH3 (g) + 2 CH4 (g) → CH3CH3 (g) + 2 SiH4 (g) | ΔrH°(0 K) = 13.99 ± 0.2 kcal/mol | Karton 2011, Karton 2007b |
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References
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1
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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]
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2
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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]
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3
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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 |
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4
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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]
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5
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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]
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6
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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]
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Formula
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The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.
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Uncertainties
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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.
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Website Functionality Credits
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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/.
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Acknowledgement
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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.
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