Datasets in digital electronic formats are provided for data contained in the publication "Recommended Values for the Gas Phase Enthalpies of Formation of Hydrogen-Oxygen Species;" J. Res. Natl. Inst. Stand. Technol. 121, 108-138 (2016); DOI: 10.6028/jres.121.005. In this work, we compiled gas phase enthalpies of formation for nine hydrogen-oxygen species (HxOy) and selected values for use. The compilation consists of values derived from experimental measurements, quantum chemical calculations, and evaluations. This work updates the recommended values in the NIST-JANAF (1985) and Gurvich et al (1989) thermochemical tables for seven species. For two species, HO3 and H2O3 (important in atmospheric chemistry) and not found in prior thermochemical evaluations, we also provide tables of thermochemical functions (Cp, S°, H°, and ?fH°) as a function of temperature. In this work, we also provide supplementary data for the species consisting of zero point energies, vibrational frequencies, and ion reaction energetics.
About this Dataset
| Title | Recommended Gas Phase Enthalpies of Formation for Hydrogen-Oxygen (HxOy) Species |
|---|---|
| Description | Datasets in digital electronic formats are provided for data contained in the publication "Recommended Values for the Gas Phase Enthalpies of Formation of Hydrogen-Oxygen Species;" J. Res. Natl. Inst. Stand. Technol. 121, 108-138 (2016); DOI: 10.6028/jres.121.005. In this work, we compiled gas phase enthalpies of formation for nine hydrogen-oxygen species (HxOy) and selected values for use. The compilation consists of values derived from experimental measurements, quantum chemical calculations, and evaluations. This work updates the recommended values in the NIST-JANAF (1985) and Gurvich et al (1989) thermochemical tables for seven species. For two species, HO3 and H2O3 (important in atmospheric chemistry) and not found in prior thermochemical evaluations, we also provide tables of thermochemical functions (Cp, S°, H°, and ?fH°) as a function of temperature. In this work, we also provide supplementary data for the species consisting of zero point energies, vibrational frequencies, and ion reaction energetics. |
| Modified | 2016-03-11 00:00:00 |
| Publisher Name | National Institute of Standards and Technology |
| Contact | mailto:[email protected] |
| Keywords | Standard reference data , Critical evaluation , Data compiliation , Thermochemical database , ab initio thermochemistry; atomization energies; bond dissociation energies; enthalpy of formation; hydrogen-oxygen species; thermochemical network; thermodynamic properties. |
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"title": "Recommended Gas Phase Enthalpies of Formation for Hydrogen-Oxygen (HxOy) Species",
"description": "Datasets in digital electronic formats are provided for data contained in the publication \"Recommended Values for the Gas Phase Enthalpies of Formation of Hydrogen-Oxygen Species;\" J. Res. Natl. Inst. Stand. Technol. 121, 108-138 (2016); DOI: 10.6028\/jres.121.005. In this work, we compiled gas phase enthalpies of formation for nine hydrogen-oxygen species (HxOy) and selected values for use. The compilation consists of values derived from experimental measurements, quantum chemical calculations, and evaluations. This work updates the recommended values in the NIST-JANAF (1985) and Gurvich et al (1989) thermochemical tables for seven species. For two species, HO3 and H2O3 (important in atmospheric chemistry) and not found in prior thermochemical evaluations, we also provide tables of thermochemical functions (Cp, S\u00b0, H\u00b0, and ?fH\u00b0) as a function of temperature. In this work, we also provide supplementary data for the species consisting of zero point energies, vibrational frequencies, and ion reaction energetics.",
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