Basis sets energy calculations

A high level, large basis set energy calculation on the optimized transition structure. 

CBS-4 is the less expensive of these two methods. It begins with a FlF/3-21G(d) geometry optimization the zero-point energy is computed at the same level. It then uses a large basis set SCF calculation as a base energy, and an MP2/6-31+Gt calculation with a CBS extrapolation to correct the energy through second order. A... 

Table 1 Xenon, comparison of orbital energies for numerical Dirac and ZORA and non relativistic calculations with basis set ZORA calculations in different Coulomb matrix approximations in the UGBS basis set...

The Fock matrices (and orbital energies) were generated using standard ST03G minimum basis set SCF calculations. The Fock matrices are in the orthogonal basis formed from these orbitals. 

The orbital energies were generated using standard ST03G minimum basis set SCF calculations. 

Table 6 Details of calculations performed for the X2n state of CH using the smaller basis set. Energies with respect to -34.0 hartree, isotropic hfcc s in MHz. Experimental values are 46.8 2.8 MHz for the carbon center and -57.7 0.3 MHz for the hydrogen center.

Recent]y Levi et al. (1979) reported a reinvestigation of the C H potential surface using the more flexible split-valence 4-3IG basis set. These calculations gave a second minimum energy form [112], similar in energy and struc-... 

Figure 7.2 Quasi-chemical contributions of the hydration free energy of Be (aq). Cluster geometries were optimized using the B3LYP hybrid density functional (Becke, 1993) and the 6-31- -G(d, p) basis set. Frequency calculations confirmed a true minimum, and the zero point energies were computed at the same level of theory. Single-point energies were calculated using the 6-311- -G(2d, p) basis set. A purely inner-shell n = 5 cluster was not found the optimization gave structures with four (4) inner-sphere water molecules and one (1) outer-sphere water molecule. For n = 6 both a purely inner-shell configuration, and a structure with four (4) inner-shell and two (2) outer-shell water molecules were obtained. The quasi-chemical theory here utilizes only the inner-shell structure. O - rin [/ff -f (left ordinate) vs. n. A ...

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