LANL2DZLos Alamos National Laboratory 2-double-z (density functional theory)
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By theoretical analysis at the B3LYP/6-31G* level with the metal ions described by effective core potentials in the LANL2DZ valence basis set, the [Cu.sup.2+]and [Cu.sup.2+] preferred binding sites on low-energy conformers of plicatin B and their affinity values for a variety of structures for this natural compound were determined.
Critical structures are fully optimized using basis sets: 6-31G(d) for H, C, O, B, Br, and P, as well as LANL2DZ with one f function for Pd and without pseudopotential.
Complete geometrical optimization of the investigated molecule has been performed using DFT (Density Functional Theory) with the Becke's three parameters exchange functional along with the Yang-Parr non local correlation functional B3LYP [31-33] with respectively 6-31+G(d) and LanL2DZ basis sets implemented in Gaussian 03 W package [34].
The structure of the compound has been optimized by using the DFT (B3LYP) method with the LanL2DZ basis sets, using the Gaussian 09 program.
The ruthenium cation was described by LANL2DZ relativistic effective core potentials (ECP) that replace 28 core electrons with a nonlocal effective potential and associated basis set for remaining electrons [43].
The density functional theory (DFT) and time-dependent DFT were utilized, using the M06 hybrid meta-GGA functional with the LANL2DZ (D95V on first row) and DZVP basis sets.
The 6-31++G basis set, which includes (d, p) polarized atomic orbitals, were used for light atom, while the LANL2DZ basis sets was used for metal atom, Pt.
The atoms hydrogen-argon were described with the 6-31[G.sup.*] basis set while the metals Co, Rh, and Ir were described with the quasi-relativistic pseudopotential lanl2dz basis set [21-24].
The structure of anionic segment [[Al[Cl.sub.3]I].sup.-], and synthesized compound [[([C.sub.4][H.sub.9])4N].sup.+] [Al[Cl.sub.3]I]was optimized at the theoretical level of the Moller-Plesser perturbations of the second order (MP2) with LanL2DZ basis set.
Effective core potentials (ECP) were used to represent the valence electrons of vanadium and the basis set of double-[zeta] quality associated with the pseudopotentials known as LANL2DZ [24].