G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2757-3 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2757-3 | ||
| 245 | 0 | 0 | |a G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table |h [Elektronische Daten] |c [Douglas Pereira, Carlos Rocha, Nelson Morgon, Rogério Custodio] |
| 520 | 3 | |a 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 | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a G3CEP theory |2 nationallicence | |
| 690 | 7 | |a G3(MP2)-CEP theory |2 nationallicence | |
| 690 | 7 | |a Pseudopotential |2 nationallicence | |
| 690 | 7 | |a Thermochemical properties |2 nationallicence | |
| 700 | 1 | |a Pereira |D Douglas |u Instituto de Química, Universidade Estadual de Campinas, P. O. Box 6154, 13083-970, Barão Geraldo, Campinas, São Paulo, Brazil |4 aut | |
| 700 | 1 | |a Rocha |D Carlos |u Instituto de Química, Universidade Estadual de Campinas, P. O. Box 6154, 13083-970, Barão Geraldo, Campinas, São Paulo, Brazil |4 aut | |
| 700 | 1 | |a Morgon |D Nelson |u Instituto de Química, Universidade Estadual de Campinas, P. O. Box 6154, 13083-970, Barão Geraldo, Campinas, São Paulo, Brazil |4 aut | |
| 700 | 1 | |a Custodio |D Rogério |u Instituto de Química, Universidade Estadual de Campinas, P. O. Box 6154, 13083-970, Barão Geraldo, Campinas, São Paulo, Brazil |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/8(2015-08-01), 1-7 |x 1610-2940 |q 21:8<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2757-3 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2757-3 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Pereira |D Douglas |u Instituto de Química, Universidade Estadual de Campinas, P. O. Box 6154, 13083-970, Barão Geraldo, Campinas, São Paulo, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Rocha |D Carlos |u Instituto de Química, Universidade Estadual de Campinas, P. O. Box 6154, 13083-970, Barão Geraldo, Campinas, São Paulo, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Morgon |D Nelson |u Instituto de Química, Universidade Estadual de Campinas, P. O. Box 6154, 13083-970, Barão Geraldo, Campinas, São Paulo, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Custodio |D Rogério |u Instituto de Química, Universidade Estadual de Campinas, P. O. Box 6154, 13083-970, Barão Geraldo, Campinas, São Paulo, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/8(2015-08-01), 1-7 |x 1610-2940 |q 21:8<1 |1 2015 |2 21 |o 894 | ||