Sentence examples for diffuse functions from inspiring English sources

Using a factorial design analysis of two levels and three factors (23), the effect of polarization and diffuse functions and the effect of hybrid functionals were analyzed.

The energetics of placing carboxyl and phenolic groups at the periphery of a graphene sheet are studied using density functional theory (B3LYP) with a 6-31G∗ baset set, augmented with diffuse functions on oxygen atoms.

The effect of the inclusion of diffuse functions is non-significant, at all three computational levels.

For λ(2)max, the importance of diffuse functions is clearly demonstrated.

In the calculations of Hp-π interactions polarization functions, diffuse functions, and floating functions are necessary.

The inclusion of polarization functions turn the hydrogen charge less positive, whereas the inclusion of diffuse functions increases it.

However, in this calculation, the diffuse function instead shows negative effects without any advantages.

The second '+' sign indicates that a diffuse function is added to hydrogen [21, 22].

In contrast to 6-31G*, the diffuse function present in 6-31+G* 6-31+G*nded to isprove the calculatintendedCIs.

After comprehensive comparison among these basis sets, 6-31G and higher split-valence basis sets with polarization function and diffuse function are considered to be suitable in the calculations.

The effects of electron correlation, triple-ξ valance shell, diffuse function, and polarization function on calculated 19F chemical shifts were discussed.