Sentence examples for basis set was employed from inspiring English sources

A B3LYP/6-31G d B3LYP/6-31G dwas employed for optimization of FB and FB-Fe3+ complex.

A B3LYP/6-31G d B3LYP/6-31G dwas employed for optimization of PY and PY-Fe3+ complex.

The configuration interaction singles (CIS) method with the same basis set was employed for the analysis of excited states and for the acquisition of the emission spectra.

Calculations were performed based on the framework of density functional theory (DFT) with the Becke 3- parameter-Lee-Yang-Parr (B3LYP) functional, where the 6-31 G(d,p) basis set was employed.

In order to gain a compromise between accuracy and computational cost, the 6-31G baset set was used for the fixed atoms of the substrate and the 6-31G d,p) basis set was employed for other atoms on the surface.

Thus, the 6-31G(d) basis set was employed because it was practical and adequate for assessing the relative VIP differences between DNA fragments.> VIP values (Table  4) were used to determine mutation frequencies at guanines and adenines.

The B3LYP functional with the 6-311++G d 6-311++G det is employed for the geometry optimisation and vibrational frequency analysis of the chemical species and the transition states.

A double-ζ plus polarization basis set is employed to describe the localized atomic orbitals and an energy cutoff for real-space mesh size is set to be 380 Ry.

When a small basis set is employed, SCS-MP2 calculationscan be less accurate than B3LYP calculations with the same basisset.

The inner layer (or high layer) was accurately described using the density functional theory (DFT) method; B3LYP functional and 6-31G d,p) basis set were employed.

The MP2 method and the B3LYP and PBE0 DFT functionals, with 6-31++G∗∗ aug-cc-pVDZpVDZ basis sets were employed to determine the geometries, reaction paths and mechanisms of OH− + CH3OOH reaction.