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].

Water anion

Formula: [(H)(OH)]- (g, vdW ?)

CAS RN: 12259-30-2

ATcT ID: 12259-30-2*100

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

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
31.3	29.8	± 3.1	kJ/mol

3D Image of [(H)(OH)]- (g, vdW ?)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [(H)(OH)]- (g, vdW ?)

The 6 contributors listed below account for 91.6% of the provenance of Δ_fH° of [(H)(OH)]- (g, vdW ?).

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
26.4	143.4	[(H)(OH)]- (g, vdW ?) → H2O (g)	Δ_rH°(0 K) = -2.807 ± 0.061 eV	Ruscic G4
17.7	144.3	[(H)(OH)]- (g, vdW ?) → [OH]- (g) + H (g)	Δ_rH°(0 K) = 10.34 ± 1.72 kcal/mol	Ruscic G3X
13.8	144.4	[(H)(OH)]- (g, vdW ?) → [OH]- (g) + H (g)	Δ_rH°(0 K) = 8.99 ± 1.60 (×1.215) kcal/mol	Ruscic G4
13.6	143.3	[(H)(OH)]- (g, vdW ?) → H2O (g)	Δ_rH°(0 K) = -2.834 ± 0.085 eV	Ruscic G3X
11.6	143.6	[(H)(OH)]- (g, vdW ?) → H2O (g)	Δ_rH°(0 K) = -2.753 ± 0.092 eV	Ruscic CBS-n
8.3	144.5	[(H)(OH)]- (g, vdW ?) → [OH]- (g) + H (g)	Δ_rH°(0 K) = 13.17 ± 2.50 kcal/mol	Ruscic CBS-n

Most Influential reactions involving [(H)(OH)]- (g, vdW ?)

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
0.264	143.4	[(H)(OH)]- (g, vdW ?) → H2O (g)	Δ_rH°(0 K) = -2.807 ± 0.061 eV	Ruscic G4
0.177	144.3	[(H)(OH)]- (g, vdW ?) → [OH]- (g) + H (g)	Δ_rH°(0 K) = 10.34 ± 1.72 kcal/mol	Ruscic G3X
0.138	144.4	[(H)(OH)]- (g, vdW ?) → [OH]- (g) + H (g)	Δ_rH°(0 K) = 8.99 ± 1.60 (×1.215) kcal/mol	Ruscic G4
0.136	143.3	[(H)(OH)]- (g, vdW ?) → H2O (g)	Δ_rH°(0 K) = -2.834 ± 0.085 eV	Ruscic G3X
0.116	143.6	[(H)(OH)]- (g, vdW ?) → H2O (g)	Δ_rH°(0 K) = -2.753 ± 0.092 eV	Ruscic CBS-n
0.083	144.5	[(H)(OH)]- (g, vdW ?) → [OH]- (g) + H (g)	Δ_rH°(0 K) = 13.17 ± 2.50 kcal/mol	Ruscic CBS-n
0.066	144.6	[(H)(OH)]- (g, vdW ?) → [OH]- (g) + H (g)	Δ_rH°(0 K) = 13.71 ± 2.16 (×1.297) kcal/mol	Ruscic CBS-n
0.008	147.1	[(H)(OH)]- (g, vdW ?) + CH2NH (g) → O- (g) + CH3NH2 (g)	Δ_rG°(300 K) = 0 ± 8 kcal/mol	de Koning 1984, est unc
0.008	146.1	[(H)(OH)]- (g, vdW ?) + CH2O (g) → [OH]- (g) + CH2OH (g)	Δ_rG°(300 K) = -20 ± 8 kcal/mol	de Koning 1984, 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 21^st 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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov

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]

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]

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]

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 [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.
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.