Sentence examples for method at basis from inspiring English sources

Energies are in kcal/mol at the MP2 method at basis set 6-311 ++G**.

The geometrical optimization of the investigated molecules was done by Ab initio method at 6-31G** baset set for all atoms.

In Section 2 we fully describe the mechanistic model of the BCC used in this work and present the simulation method at the basis of cupSODA tool to introduce the coagSODA simulator.

The computational cost of solving numerous mesoscopic and microscopic flow problems is further reduced by applying a Petrov Galerkin reduced basis method at the mesoscopic and microscopic scales.

The equilibrium geometries, electronic structures, and electrostatic potentials of a series of substituted phenyl triazolinones, a kind of important protoporphyrinogen oxidase (Protox) inhibitors, had been investigated using density functional theory (DFT) method at the B3LYP/6-31G d B3LYP/6-31G d

The geometry, energy and IR spectra for two conformers (E, Z) of PTCA and five dimers (D1-D5) were calculated for the gas phase with the DFT method at 6 311 + G d,p) basis set.

An ab initio method that used both Hartree-Fock and hybrid Hartree-Fock density functional methods at the 6-31+G∗ baset set level was used to calculate the 19F NMR shifts for discriminating possible aluminum fluoro-complexes.

In the present work, results generated by DFT and MP2 methods at 6-311 ++G** basis set, barrier energy (Ea) of the 1 and 2 tautomerism in aqueous solution is 68.4 and 77.5 kcal/mol, respectively.

Mulliken orbital charges populations analysis of BPP_ 1 7 derivatives using DFT method at the B3LYP method with 6 31+G** basis sets level are presented in Fig. 16.

The molecular orbital structures and energies were also calculated at the B3LYP method with 6-31+G** basetssets for both HOMO and LUMO levels.

Quantum chemical and molecular dynamics parameters derived for BPP_1 7 derivatives calculated with DFT at the B3LYP method with 6-31+G** basetssets level are listed in Table 10.