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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Water anion | |||||||||||||||
Formula: [H2O]- (g) | |||||||||||||||
CAS RN: 12259-30-2 | |||||||||||||||
ATcT ID: 12259-30-2*0 | |||||||||||||||
SMILES: [H][O-][H] | |||||||||||||||
InChI: InChI=1S/H2O/h1H2/q-1 | |||||||||||||||
InChIKey: UJCLDIPWNLPWIV-UHFFFAOYSA-N | |||||||||||||||
InChI: InChI=1S/H2O.H/h1H2;/p-1 | |||||||||||||||
InChIKey: CXUHSMNSJSUULF-UHFFFAOYSA-M | |||||||||||||||
Hills Formula: H2O1- | |||||||||||||||
2D Image: | |||||||||||||||
Aliases: [H2O]-; Water anion; Water ion (1-); mu-Oxodihydrogen anion; mu-Oxodihydrogen ion (1-); HOH-; [HOH]-; (H)(OH)-; [(H)(OH)]-; (HO)(H)-; [(HO)(H)]- | |||||||||||||||
Relative Molecular Mass: 18.01583 ± 0.00033 | |||||||||||||||
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3D Image of [H2O]- (g) | |||||||||||||||
spin ON spin OFF | |||||||||||||||
Top contributors to the provenance of ΔfH° of [H2O]- (g)The 2 contributors listed below account for 97.0% of the provenance of ΔfH° of [H2O]- (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. | |||||||||||||||
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Influence Coefficient | TN ID | Reaction | Measured Quantity | Reference |
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0.790 | 141.5 | [H2O]- (g) → H2O (g)  | ΔrH°(0 K) = -1.947 ± 0.050 eV | Ruscic W1RO |
0.180 | 141.4 | [H2O]- (g) → H2O (g)  | ΔrH°(0 K) = -2.061 ± 0.090 (×1.164) eV | Ruscic CBS-n |
0.026 | 141.2 | [H2O]- (g) → H2O (g)  | ΔrH°(0 K) = -1.686 ± 0.061 (×4.458) eV | Ruscic G4 |
0.001 | 141.3 | [H2O]- (g) → H2O (g)  | ΔrH°(0 K) = -0.875 ± 0.092 (×11.81) eV | Ruscic CBS-n |
0.001 | 141.1 | [H2O]- (g) → H2O (g)  | ΔrH°(0 K) = -0.846 ± 0.085 (×13.17) eV | Ruscic G3X |
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] |
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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] |
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3 |
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 |
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 |
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 |
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] |