Assessment of G3(MP2)∕∕B3 theory including a pseudopotential for molecules containing first-, second-, and third-row representative elements

G3(MP2)∕∕B3 theory was modified to incorporate compact effective potential (CEP) pseudopotentials, providing a theoretical alternative referred to as G3(MP2)∕∕B3-CEP for calculations involving first-, second-, and third-row representative elements. The G3∕05 test set was used as a standard to evalua...

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Veröffentlicht in:	The Journal of chemical physics 2013-11, Vol.139 (18), p.184108-184108
Hauptverfasser:	Rocha, Carlos Murilo Romero, Pereira, Douglas Henrique, Morgon, Nelson Henrique, Custodio, Rogério
Format:	Artikel
Sprache:	eng
Schlagworte:	ACCURACY AFFINITY ATOMIZATION Atomizing Confidence intervals Enthalpy FORMATION HEAT INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY IONIZATION Mathematical analysis Physics POTENTIALS Pseudopotentials Statistical analysis Theory
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