G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table

Author(s)

Pereira, Douglas Henrique ^{[1, 2]} ; Romero Rocha, Carlos Murilo ^{[1, 3]} ; Morgon, Nelson Henrique ^[1] ; Custodio, Rogerio ^[1]

Affiliation

^[1] Univ Estadual Campinas, Inst Quim, BR-13083970 Campinas, SP - Brazil

^[2] Univ Fed Tocantins, Dept Ciencias Exatas & Biotecnol, BR-77410530 Gurupi, Tocantins - Brazil

^[3] Univ Coimbra, Dept Quim, P-3004535 Coimbra - Portugal

• Document type: Journal article
• Source: Journal of Molecular Modeling; v. 21, n. 8 AUG 2015.
• Web of Science Citations: 4

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. (AU)

• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC