Carbon-carbon bond lengths for a selection of hydrocarbons obtained from molecular mechanics calculations, Hartree-Fock calculations, local density calculations, density functional calculations, MP2 calculations and semi-empirical calculations are compared with experimental distances in Table 5-3. The same basis sets considered for main-group hydrides are utilized here. Mean absolute errors for each method have also been tabulated. [Pg.99]

A comparison of calculated and experimental anion geometries are provided in Table 5-16. Included are Hartree-Fock models with STO-3G, 3-21G, 6-31G and 6-311+G basis sets, local density models, BP, BLYP, EDFl and B3LYP density functional models and MP2 models, all with 6-31G and 6-311+G basis sets, and MNDO, AMI and PM3 semi-empirical models. Experimental bond lengths are given as ranges established from examination of distances in a selection of different systems, that is, different counterions, and mean absolute errors are relative to the closest experimental distance. [Pg.166]

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