In order to calculate more accurately the enthalpies of formation, DeltaH(t)(o)(298 K), for large molecules using the CBS-4M method, a new formulation of the empirical higher-level correction to the energy is proposed: posed: DeltaE = a\S\I-2(ii)ii + b(n(alpha) + n(beta)) + c Delta [S-2] + Sigman(i)d(i). The new methodology (CBS-4MB) applied to a set of 114 molecules of different size significantly decreases the mean absolute deviation from 3.78 to 2.06 kcal/mol.
A proposed modification of CBS-4M model chemistry for application to molecules of increasing molecular size / Benassi, Rois. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - STAMPA. - 106:(2001), pp. 259-263. [10.1007/s002140100274]
A proposed modification of CBS-4M model chemistry for application to molecules of increasing molecular size
BENASSI, Rois
2001
Abstract
In order to calculate more accurately the enthalpies of formation, DeltaH(t)(o)(298 K), for large molecules using the CBS-4M method, a new formulation of the empirical higher-level correction to the energy is proposed: posed: DeltaE = a\S\I-2(ii)ii + b(n(alpha) + n(beta)) + c Delta [S-2] + Sigman(i)d(i). The new methodology (CBS-4MB) applied to a set of 114 molecules of different size significantly decreases the mean absolute deviation from 3.78 to 2.06 kcal/mol.
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