Sentence examples for basis set were used from inspiring English sources
The B3LYP and B3P86 functionals with 6-311G∗∗ 6-311G∗∗t were used.
B3LYP and B3P86 functionals with 6-31G** baset set were used.
Second-order Møller Plesset (MP2) perturbation calculations 6-311++G∗∗ 6-311++G∗∗) were used to obasis energiesetdipole and quadrupole moments, and polarizabilities of CO2, three alkanes (CH4, CH3CH3, and CH3CH2CH3), and three fluoroalkanes (CF4, CH3CF3, and CH3CH2CF3).
MP2 calculations with cc-pVTZ basis set were used to analyze intermolecular interactions in XCCH⋯Y⋯Y, HCCX⋯Y⋯Y, and Y⋯HCCX⋯Y triads (X = Cl, Br; Y = HCN, and HNC) which are connected via hydrogen and halogen bonds.
Details about experimental apparatus, methodologies, and data analysis are provided in Supplementary Notes 1 and 2. In this study, the ωB97XD density functional and 6 31G** basis set were used and the effect of bulk solvent with dielectric constant of DEG (ε = 31.69) was incorporated via the use of the integral equation formalism polarized continuum model (IEF-PCM).
The Hartree Fock (HF) method with the 3-21G(d) basis set and density functional theory (DFT) utilizing the B3LYP functional with the 6-31G(d) basis set were used for the geometry optimization and the energy level calculation of the ground state of these complexes, respectively.
The 6-31G** baset set was used.
Ab initio results obtained using Clementi's minimal basis set are used as input.
The restricted open Hartree Fock (ROHF) computational method with 6-311+G 6-311+Get was used.
The B3LYP functional with a 6-31G(d) basis set was used to characterize transition states with as many as 20 heavy atoms.
