Sentence examples for the same level of calculation from inspiring English sources

The reorganization energy for the hole transport of compounds 1-3, FurylBz-Ph4 and PFDA-Ph4 is close to that of TPD at the same level of calculation.

The decrease of the bond length average by increasing the size of the cluster is also seen in the Coronene 19, i.e., a molecule of Coronene surrounded by a series of benzene rings, where, by using the same level of calculation, a 0.021 Å decrease of the same parameter is found with respect to the Coronene.

For sake of consistency, these calculations were performed at the same level of theory of present calculations (PAW/LDA), with same cutoff, reduced k-point sampling (43Γ- centered), and force convergence threshold which is reduced up to 0.05 eV/Å.

Most importantly, the proposed method is more accurate than prior formulas and maintains the same level of accuracy as the iterative calculation method.

However, optimal design of these advanced structures requires a fast simulation procedure that should have the same level of reliability compared to finite element calculations and natural tests, while being more time effective and less complex.

Solvation effects on the structures were then finally taken into account by performing self-consistent reaction field (SCRF) calculations using the CPCM polarisable conductor calculation model with benzene set as the solvent.[ 89,  90] All optimised geometries were confirmed as energy minima with no imaginary frequencies using frequency calculations at the same level of theory.

Using Blender mesh geometry (faces or vertices) as the specifier of calculation points within the scene means calculation points can be manipulated with the same level of flexibility, using the same tools, as conventional Blender mesh geometry.

The geometry optimizations and energy calculations were performed at the same level of theory.

This optimised geometry was then used for the subsequent time-dependent DFT (TD-DFT) calculation, which was carried out at the same level of theory.

Frequency calculations were carried out at the same level of theory and no negative frequencies were observed.

The 1H and the 13C isotropic shielding tensors referenced to the TMS calculations were carried out at the same level of theory.