Data Publication

Ideal-Gas Thermodynamic Properties for Organic Compounds Containing Up to 7 C, O, or N Atoms

Andrei Kazakov, Eugene Paulechka

Contact: Andrei F. Kazakov.

Identifier: doi:10.18434/mds2-2561

Described in these articles:

Efficient Estimation of Formation Enthalpies for Closed-Shell Organic Compounds with Local Coupled-Cluster Methods,

Efficient DLPNO–CCSD(T)-Based Estimation of Formation Enthalpies for C-, H-, O-, and N-Containing Closed-Shell Compounds Validated Against Critically Evaluated Experimental Data

Version: 1.0 First Released: 2023-04-06 Revised: 2023-04-06

This data set contains enthalpies of formation, entropies, heat capacities, and thermal enthalpies for about 400 compounds available in the NIST TRC SOURCE database. The enthalpies of formation are computed using the ab initio-based protocol reported in the references below. The other properties are calculated by statistical thermodynamics using the "rigid rotor - harmonic oscillator" approximation. The conformational contributions are found by the Gibbs energy averaging of the properties of the conformers.

Research Areas

NIST R&D: Physics: ThermodynamicsChemistry: Theoretical chemistry and modelingChemistry: Thermochemical properties

Keywords: Theoretical Thermochemistryab initio computationsideal gas propertiesenthalpy of formationuncertainty

These data are public.

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Paulechka, E., & Kazakov, A. (2018). Efficient Estimation of Formation Enthalpies for Closed-Shell Organic Compounds with Local Coupled-Cluster Methods. Journal of Chemical Theory and Computation, 14(11), 5920â5932. https://doi.org/10.1021/acs.jctc.8b00593

Paulechka, E., & Kazakov, A. (2017). Efficient DLPNOâCCSD(T)-Based Estimation of Formation Enthalpies for C-, H-, O-, and N-Containing Closed-Shell Compounds Validated Against Critically Evaluated Experimental Data. The Journal of Physical Chemistry A, 121(22), 4379â4387. https://doi.org/10.1021/acs.jpca.7b03195

Version: 1.0 First Released: 2023-04-06 Revised: 2023-04-06

Cite this dataset

Andrei Kazakov, Eugene Paulechka (2022), Ideal-Gas Thermodynamic Properties for Organic Compounds Containing Up to 7 C, O, or N Atoms, National Institute of Standards and Technology, https://doi.org/10.18434/mds2-2561 (Accessed 2025-03-10)

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