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Updated: Apr 6, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row
Douglas Henrique Pereira1, Carlos Murilo Romero Rocha, Nelson Henrique Morgon
1Instituto de Química, Universidade Estadual de Campinas, 13083-970, Barão Geraldo, Campinas, São Paulo, Brazil, P. O. Box 6154.
Abstract:
The compact effective potential (CEP) pseudopotential was adapted to the G3(MP2) theory, herein referred to as G3(MP2)-CEP, and applied to the calculation of enthalpies of formation, ionization energies, atomization energies, and electron and proton affinities for 446 species containing elements of the 1st, 2nd, and 3rd rows of the periodic table. A total mean absolute deviation of 1.67 kcal mol(-1) was achieved with G3(MP2)-CEP, compared with 1.47 kcal mol(-1) for G3(MP2). Electron affinities and enthalpies of formation are the properties exhibiting the lowest deviations with respect to the original G3(MP2) theory. The use of pseudopotentials and composite theories in the framework of the G3 theory is feasible and compatible with the all electron approach. Graphical Abstract Application of composite methods in high-level ab initio calculations.
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