Sentence examples for both the basis set from inspiring English sources

In the M06-2X calculathens, theffectsts of both the basis set and solvents are considered.

The basis set adopted for C and H was 6 31G*.

Ref. 70 has shown how reducing the basis set from the largest Pople basis set available 6-311++G 3df,3pdd)) to the basis set used in this work (6-31+G(d)) leads to differences in the calculated formation free energies below 1 kcal mol−1.

The binding energies were calculated with the basis set superposition error corrected further.

We have also carried out dynamics simulations using QCISD with the basis set 6-311G** 6-311G**

Various basis sets have been extensively tested to examine the basis set dependency of the results.

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

The basis set used in this work was MIDIY, which is the same basis set as MIDI! with a polarization function added to the hydrogen atoms.

The basis set 6-311G was used, because it is robust, also covers iodine and moreover, Pople basis sets are very suitable for EEM parameterization.

GraphHopper processes each CPIM in the basis set using the following iterative algorithm (see Figure 5).

The basis set convergence study presented in the Supporting Information, indicates that the AV nZ and V nZ-F12 families of basis sets produce almost identical results for both optimised geometries and interaction energies.