B3LYP calculations with dispersion energy

The intrinsic atom-in-molecule polarizabilities were tested by us [99] for their performance in the calculation of the dispersion energy for a set of Van der Waals complexes, at their equilibrium geometry using a DFT- B3LYP computational ansatz combined with an aug-cc-pVTZ basis set for the calculation of the (Mf) values using Van Alsenoy s STOCK program, also used to partition the polarizabilities [100]. 

Table 3.1 Electrostatic contribution (Ge/e kcal moC1) to the solvation free energy and dipole moment (p Debye) for a series of representative neutral compounds in water (determined from QM-SCRF B3LYP/ aug-cc-pVDZ calculations with and without coupling between electrostatic and dispersion-repulsion components...

Figure 7.4 Free-energy profile of the dissociative mechanism for the initiation of the second-generation Hoveyda-Grubbs catalyst. Calculated at the B3LYP/6-31-l-l-G(d,p)-SDD(f)//B3LYP/6-31G(d,p)-SDD(f) level of theory (with empirical dispersion corrections and single-point solvent corrections in CH2CI2). From Ref. [8].

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