Sentence examples for basis sets were compared from inspiring English sources

DFT calculations results from different basis sets were compared, and results show that the optimized calculated geometry is relatively consistent with the X-ray data and hence the observed structure for the complex is indeed possible.

The results obtained with the contracted basis sets are compared to the values obtained with our extended basis sets and to the standard 6-311G baset set from literature.

The optimized structural parameters (bond lengths and bond angles) calculated by DFT/B3LYP with 6-31 + G d,p) basis set are compared with experimentally available X-ray data for benzylidene [14] and coumarin [15].

The accuracy level of DNP 4.4 basis set is comparable to the 6-31G* Gaussian orbital basis set.

The original basis sets were augmented by a single tight s-type basis function.

The following basis sets were used in the calculations.

The hybrid functional and basis sets were chosen on the basis of performance with transition metal complexes.

In this study several quantum chemical methods and basis sets are evaluated and compared in the Hp-π interaction calculations.

DW basis sets are overcomplete.

Nevertheless, when using DFT, the choice of basis set is considered to be insignificant because the convergence of DFT to the basis-set limit with increasing size of basis set is relatively quick, thus small basis sets are preferred [9].

Different basis sets are considered in each branch.