Sentence examples for basis set were investigated from inspiring English sources

The geometry, stability and properties of Al n (n = 1 13) and Al n Si m (n + m = 5 7) nanoclusters at B3LYP level of theory using 6 31 + G* basis set were investigated.

Effect of basis set was investigated on the electronic properties of clusters considering 6 31 + G*, 6 31 + G** and 6 311 + G* basis sets.

The basis of most comparative techniques is the notion of homology or common evolutionary origin of the gene/protein sets being investigated.

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

B3LYP and B3P86 functionals with 6-31G** baset set were used.

Hybrid density functionals (BMK and MPWB1K) with the CBSB7 and 6 311++G 2df,2p) basis sets were employed to investigate the mechanism and kinetics of the CH3 radical abstracting the primary, secondary, and tertiary H sites within the methylcyclohexane (MCH) molecule.

The DZP (siesta) basis set was used.

The DZP basis set was used.

A double zeta basis plus polarization (DZP) orbital basis set is used for all the atoms.

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].

The basis set is indicated by "2z" and "3z" which denotes the quality of the basis set.