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Updated: Dec 10, 2025

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

Multireaction Approach to Quantum Thermochemistry.

Karl K Irikura¹

¹Chemical Sciences Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8320, United States.

The Journal of Physical Chemistry. A

|September 4, 2020

Summary

This summary is machine-generated.

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Ab initio spectroscopy and thermochemistry of the platinum hydride ions, PtH+ and PtH.

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Ab initio spectroscopy and thermochemistry of diatomic platinum hydride, PtH.

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Ab Initio Computation of Energy Deposition During Electron Ionization of Molecules.

The journal of physical chemistry. A·2017

Calculating enthalpies of formation for compounds requires experimental data. This study proposes using multiple chemical reactions for more reliable enthalpy of formation calculations and uncertainty estimation.

Area of Science:

Computational chemistry
Thermochemistry

Background:

Gas-phase enthalpies of formation are crucial for chemical research.
Current methods using single reactions for ab initio energy connection have uncertainty estimation challenges.

Purpose of the Study:

To develop a more reliable method for calculating gas-phase enthalpies of formation.
To improve the estimation of associated uncertainties in these calculations.

Main Methods:

Utilizing multiple chemical reactions instead of a single one.
Estimating the reliability of each reaction for weighted averaging.
Applying predictive calculations to dihydrolevoglucosenone (cyrene).

Main Results:

Multiple enthalpy of formation values were obtained from different reactions.

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Last Updated: Dec 10, 2025

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

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Published on: June 8, 2022

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

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A weighted mean provided a robust estimate of the target enthalpy of formation.

The standard deviation of the weighted mean served as a reliable uncertainty estimate.

Conclusions:

Using multiple reactions enhances the accuracy and reliability of enthalpy of formation calculations.
This method offers a superior approach to uncertainty quantification in computational thermochemistry.
The approach is validated through predictive application to cyrene, a potential green solvent.