Sentence examples for basis set was used from inspiring English sources

The 6 31G** basis set was used.

The 6-31G** baset set was used.

The restricted open Hartree Fock (ROHF) computational method with 6-311+G 6-311+Get was used.

The B3LYP functional with a 6-31G(d) basis set was used to characterize transition states with as many as 20 heavy atoms.

Density functional theory (DFT) method at the B3LYP level of theory in conjugate with the 6-31+G(d) basis set was used to evaluate the extent of interaction between naltrexone and a small library of frequently used vinylic monomers.

The DZP (siesta) basis set was used.

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

Ab initio results obtained using Clementi's minimal basis set are used as input.

The B3LYP and B3P86 functionals with 6-311G∗∗ 6-311G∗∗t were used.

The basis set has been designed by testing the convergence and consistency of the calculated spectroscopic properties of these molecules and the final basis set is used for this calculation.

The required potential for interaction between H2CO and He is calculated with the help of the software gaussian 2003 where the coupled-cluster CCSD(T) method and cc-pVTZ basis set are used.