caa a22 4500 605512949 CHVBK 20210128100658.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1007/s00894-015-2757-3 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2757-3 G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table [Elektronische Daten] [Douglas Pereira, Carlos Rocha, Nelson Morgon, Rogério Custodio] 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 1.67kcalmol−1 was achieved with G3(MP2)-CEP, compared with 1.47kcalmol−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 Springer-Verlag Berlin Heidelberg, 2015 G3CEP theory nationallicence G3(MP2)-CEP theory nationallicence Pseudopotential nationallicence Thermochemical properties nationallicence Pereira Douglas Instituto de Química, Universidade Estadual de Campinas, P. O. Box 6154, 13083-970, Barão Geraldo, Campinas, São Paulo, Brazil aut Rocha Carlos Instituto de Química, Universidade Estadual de Campinas, P. O. Box 6154, 13083-970, Barão Geraldo, Campinas, São Paulo, Brazil aut Morgon Nelson Instituto de Química, Universidade Estadual de Campinas, P. O. Box 6154, 13083-970, Barão Geraldo, Campinas, São Paulo, Brazil aut Custodio Rogério Instituto de Química, Universidade Estadual de Campinas, P. O. Box 6154, 13083-970, Barão Geraldo, Campinas, São Paulo, Brazil aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-7 1610-2940 21:8<1 2015 21 894 https://doi.org/10.1007/s00894-015-2757-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2757-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Pereira Douglas Instituto de Química, Universidade Estadual de Campinas, P. O. Box 6154, 13083-970, Barão Geraldo, Campinas, São Paulo, Brazil aut NATIONALLICENCE 700 1- Rocha Carlos Instituto de Química, Universidade Estadual de Campinas, P. O. Box 6154, 13083-970, Barão Geraldo, Campinas, São Paulo, Brazil aut NATIONALLICENCE 700 1- Morgon Nelson Instituto de Química, Universidade Estadual de Campinas, P. O. Box 6154, 13083-970, Barão Geraldo, Campinas, São Paulo, Brazil aut NATIONALLICENCE 700 1- Custodio Rogério Instituto de Química, Universidade Estadual de Campinas, P. O. Box 6154, 13083-970, Barão Geraldo, Campinas, São Paulo, Brazil aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-7 1610-2940 21:8<1 2015 21 894