SDCI/TZ2P calculations of Ishii et al (47). (c) this work [Pg.300]

FIGURE 5. Calculated PES (relative energies kcal mol ) of FESiC at the CCSD(T)/TZ2p(fd)//CCSD (T)/ TZ2p+ZPE level of theory2978 [Pg.1009]

It is interesting to see what kind of MCD spectrum will be predicted by the parameters of Table I. Five simulated spectra are plotted in Fig. 2. These spectra are derived from the B-term parameters from Direct calculations with the DZP, TZ2P, and QZ3P-1D basis sets and the SOS(250) Approx and Im[V] calculations with the QZ3P-3D basis set. The simulated spectra were obtained from the MCD parameters following Eq. (1) or (33) [Pg.79]

For an explicit examination of the basis set superposition error on weakly bound cationic structures at various theoretical levels, we performed full counterpoise calculations as outlined in Section IIB (Table 5). Table 5 demonstrates nicely that the magnitude of the BSSE is indirectly proportional to the size of the basis set at TZ2P, the error is on the average only about a quarter of that at DZP. This effect becomes more apparent with increased incorporation of electron correlation. At our best theoretical level, the BSSE amounts to only 0.1 kcal mol" (Table 5), which is insignificant for the dissociation energy of about 1.5 kcal mol". [Pg.138]

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