Sentence examples for basis sets were employed from inspiring English sources
The MP2 method and the B3LYP and PBE0 DFT functionals, with 6-31++G∗∗ aug-cc-pVDZpVDZ basis sets were employed to determine the geometries, reaction paths and mechanisms of OH− + CH3OOH reaction.
Hybrid density functionals (BMK and MPWB1K) with the CBSB7 and 6 311++G 2df,2p) basis sets were employed to investigate the mechanism and kinetics of the CH3 radical abstracting the primary, secondary, and tertiary H sites within the methylcyclohexane (MCH) molecule.
All-electron basis sets were employed for boron 52 and oxygen atoms.
To investigate whether this representation is adequate for the present purposes, larger basis sets were employed with Gaussian09 to calculate single-point energies of the isolated QM region of the reactant state (RS), product state (PS), intermediate state (INT) and the transition state (TS) obtained with 6-31+G)(d)/SBKJC.
The B3LYP (30− 32) hybrid functional and the following basis sets were employed: triple-ζ 6-311+G* (33− 35) oNiNi, 6-311G* (33− 35) on S, and 6-31G* (36− 38) On O, C, H, and N. The input structures were based on the published crystal structure and the EXAFS best-fit results presented herein.
The BP86 functional and the following basis sets were employed: CP PPP) (41, 42) on Ni (core properties basis set as implemented in ORCA) and TZVP (43, 44) on N, C, H, O, and S. Tight convergence criteria was imposed on all calculations.
The inner layer (or high layer) was accurately described using the density functional theory (DFT) method; B3LYP functional and 6-31G d,p) basis set were employed.
A B3LYP/6-31G d B3LYP/6-31G dwas employed for optimization of FB and FB-Fe3+ complex.
A B3LYP/6-31G d B3LYP/6-31G dwas employed for optimization of PY and PY-Fe3+ complex.
The configuration interaction singles (CIS) method with the same basis set was employed for the analysis of excited states and for the acquisition of the emission spectra.
The B3LYP functional with the 6-311++G d 6-311++G det is employed for the geometry optimisation and vibrational frequency analysis of the chemical species and the transition states.
