Sentence examples for basis set were performed from inspiring English sources
Density functional theory (DFT) calculations of one structure by using the B3LYP hybrid functional and the 6-311 + G d,p) basis set were performed to provide the optimized geometry, relevant frontier orbitals and the prediction of 1H NMR chemical shifts.
A geometry optimization at the Hartree Fock level with a 6-31G* baset set was performed with Gaussian 09 for all of the possible protonation sites on each isomer (2,2′-MDA: 2 sites; 2,4′-MDA: 3 sites; and 4,4′-MDA: 1 site).
The pre-normalization of Vijver data set was performed on an array-by-array basis.
Single-point LC-BLYP properties with a diffuse 6-31+G d,p) basis set were subsequently performed at each of the LC-BLYP/6-31G d,p) LC-BLYP/6-31G dies.
Localised basis set calculations were performed using the Spanish Initiative for Electronic Simulations with Thousands of Atoms (siesta)[48] software.
B3LYP, B3LYP-D3, PBE and PBE-D3 calculations with the pure basis set 6-31G* were performed using the ORCA 3.0 quantum chemical program [33].
Overlap with published tumor data sets was performed with a custom Perl script that identifies overlapping peptides on the basis of peptide sequence.
Herein, semi-empirical AM1 and density functional theory (DFT) B3LYP calculations with the 6-31G* baset set have been performed to optimize structure for the ground state and the semi-empirical ZINDO calculations have been used to determine the maximum absorption (λabsmax) and emission wavelengths (λemi) for 19 p-terphenyls.
Density functional theory (DFT) at the B3LYP/6-311G d,p) basis set level was performed.
Ab initio self-consistent field Hartree Fock (HF) calculations of the bis- trifluoromethanesulphone) imide ion (TFSI), N(CF3SO2)−2, using the 6-31G∗ Gaussian bis- trifluoromethanesulphoned imideder to ionesTFSIte the poteN CF3SO2ergy susinge (PES) theough rotations about the SN bonds and to obtain the minimum energy structure.
The 6 31G** basis set was used.
