Enthalpies of formation for organosulfur compounds: Atomization energy and hypohomodesmotic reaction schemes via ab initio composite methods

Jorgensen, Kameron R.; Wilson, Angela K.

doi:10.1016/j.comptc.2012.03.003

Cited by 10 publications

(4 citation statements)

References 76 publications

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“…Linear alkanes (C n H 2n + 2 for n = 1–8) were considered in a second CPU timing study to assess the effect of systematically increasing the molecule size on the CPU time and energetics within the ccCA framework. ΔH f for linear alkanes are computed with the atomization approach and with isodesmic schemes for C n H 2n + 2 for n = 3–8 since using isodesmic schemes have been shown to reduce the error for computed ΔH f for linear alkanes and other organic species . The isodesmic schemes are shown in Table .…”

Section: Methodsmentioning

confidence: 99%

Domain‐based local pair natural orbital methods within the correlation consistent composite approach

Patel

Wilson

2019

J Comput Chem

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Ab initio composite approaches have been utilized to model and predict main group thermochemistry within 1 kcal mol −1 , on average, from well-established reliable experiments, primarily for molecules with less than 30 atoms. For molecules of increasing size and complexity, such as biomolecular complexes, composite methodologies have been limited in their application. Therefore, the domain-based local pair natural orbital (DLPNO) methods have been implemented within the correlation consistent composite approach (ccCA) framework, namely DLPNO-ccCA, to reduce the computational cost (disk space, CPU (central processing unit) time, memory) and predict energetic properties such as enthalpies of formation, noncovalent interactions, and conformation energies for organic biomolecular complexes including one of the largest molecules examined via composite strategies, within 1 kcal mol −1 , after calibration with 119 molecules and a set of linear alkanes.

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Section: Methodsmentioning

confidence: 99%

Domain‐based local pair natural orbital methods within the correlation consistent composite approach

Patel

Wilson

2019

J Comput Chem

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“…When calculating the enthalpies of formation, ccCA-S3 provides the lowest MAD (1.4 kcal mol -1 with respect to the reference data; 0.9 kcal mol -1 excluding FOOF) without any parameterized energies. While ccCA-S3 provides the smallest MAD of the four different CBS extrapolation formulas considered for this set of molecules, other ccCA variants, such as ccCA-PS3, have been found to be useful in previous studies [44,54]. G3 and G3B3 achieved a MAD that is greater than ccCA-S3 by only 0.1 kcal mol -1 with respect to the reference data while incorporating an empirical parameter that is intended to reduce the overall MAD of G3 and G3B3 (or MAD of 0.9 kcal mol -1 excluding FOOF, which is identical to ccCA-S3 in this case).…”

Section: Resultsmentioning

confidence: 93%

“…G3 and G3B3 are used here, largely, as they were included in the Mayer and Kass study [48]. Though G4 is a more modern method, beginning with an MP4 reference energy is a costly start, and as shown in previous studies, G4 predicts very similar energies as G3 [54,55].…”

Section: Introductionmentioning

confidence: 99%

DFT and ab initio composite methods: Investigation of oxygen fluoride species

Alsunaidi

Wilson

2016

Computational and Theoretical Chemistry

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The capability of ccCA, G3, and G3B3 for the prediction of the enthalpies of formation of oxygen fluoride species was evaluated. In addition to these composite methods, the performance of M06 and M06-2X in conjunction with the correlation consistent basis sets (aug-cc-pVnZ), where n = D, T, Q, was also examined for predicting the structures and enthalpies of formation of oxygen fluoride species. A set of various oxygen fluorides were considered, including FO x radicals, FO x H, and FO x F, where x = 1-3. The effects of basis set size and spin contamination were also considered. KEYWORDS oxygen fluorides enthalpies of formation M06 M06-2X composite methods ccCA

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“…Measured values of enthalpy of formation (∆H • ) of compounds were collected from literature sources. Several papers [9,[14][15][16][17][20][21][22]24,25] provide compilations of ∆H • as part of studies of the prediction of ∆H • using a variety of methods. For this study, only data for stable molecules were collected.…”

Section: Measured Enthalpy Of Formation (∆H • ) Valuesmentioning

confidence: 99%

A Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules

Bains

Petkowski

Zhan

et al. 2022

Data

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The thermodynamic properties of a substance are key to predicting its behavior in physical and chemical systems. Specifically, the enthalpy of formation and entropy of a substance can be used to predict whether reactions involving that substance will proceed spontaneously under conditions of constant temperature and pressure, and if they do, what the heat and work yield of those reactions would be. Prediction of enthalpy and entropy of substances is therefore of value for substances for which those parameters have not been experimentally measured. We developed a database of 2869 experimental values of enthalpy of formation and 1403 values for entropy for substances composed of stable small molecules, derived from the literature. We developed a model for predicting enthalpy of formation and entropy from semiempirical quantum mechanical calculations of energy and atom counts, and applied the model to a comprehensive database of 16,417 small molecules. The database of small-molecule thermodynamic properties will be useful for predicting the outcome of any process that might involve the generation or destruction of volatile products, such as atmospheric chemistry, volcanism, or waste pyrolysis. Additionally, the collected experimental thermodynamic values will be of value to others developing models to predict enthalpy and entropy.

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Enthalpies of formation for organosulfur compounds: Atomization energy and hypohomodesmotic reaction schemes via ab initio composite methods

Cited by 10 publications

References 76 publications

Domain‐based local pair natural orbital methods within the correlation consistent composite approach

Domain‐based local pair natural orbital methods within the correlation consistent composite approach

DFT and ab initio composite methods: Investigation of oxygen fluoride species

A Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules

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