Method B3LYP

Hartree-Fock MO approach, the minimization of energy should provide the most accurate description of the electronic field. The mathematical problem is to define each of the terms, with being the most challenging. The formulation carmot be done exactly, but various approaches have been developed and calibrated by comparison with experimental data. The methods used most frequently by chemists were developed by A. D. Becke. " This approach is often called the B3LYP method. The computations can be done with... 

In order to do so, you will need to perform Hartree-Fock NMR calculations using the 6-311+G(2d,p) basis set. Compute the NMR properties at geometries optimized with the B3LYP method and the 6-31G(d) basis set. This is a recommended model for reliable NMR predictions by Cheeseman and coworkers. Note that NMR calculations typically benefit from an accurate geometry and a large basis set. 

Table4.4 Spectroscopic properties for Au2 q= -1,0, + 1) using ab-initio (Hartree Fock, HF, second-order Moller-Plesset, MP2, and coupled cluster, CCSD(T)) and DFT (local spin-density approximation, LSDA, Perdew-Wang CCA, PW91, and Becke three-parameter Lee-Yang-Parr functional, B3LYP) methods at the RPPA level of theory.

Ricca, A., Bauschlicher, C. W., Jr., 1995a, The MCHJ Systems Do ScCHj and TiCH2 have Cs or C2v Symmetry and a Comparison of the B3LYP Method to Other Approaches , Chem. Phys. Lett., 245, 150. 

The formation of 5-methyl-l,2,3-oxadiazole 3-oxide 9 by the fixation of nitric oxide (NO) using propynyllithium has been investigated using ab initio (U)MP2 and DFT/(U)B3LYP methods (Scheme 1) <2005JOC5045>. 

Electron density methods such as GIAO-DFT methods require much less computational resources in terms of cpu time, memory and disk space compared to wave-function methods such as GIAO-MP2. A systematic study of a set of 16 alkyl- and cycloalkyl cation (Scheme 1) was performed to investigate the performance of GIAO-B3LYP methods for prediction of 13C NMR chemical shifts for these types of carbocations.37... 

The Calculated Thermodynamic Parameters (AH and AG) for these Seven Fundamental Reaction Steps at STP and with the B3LYP Method... 

The calculated reaction parameters with BP86//B3LYP methods at two higher temperatures (150 and 250 °C) are shown in Tables VI and VII, respectively. Further corrections for low H2 and olefin pressure/concen-tration and high alkane pressure/concentration (36,37) on BP86// B3LYP values are shown in Tables VIII and IX. 

In order to obtain robust conformational assignments from vibrational spectra without rotational resolution, it is important to predict reliable monomer frequency shifts between conformations. Harmonic B3LYP predictions were shown to correlate reasonably well with experiment [69], and simple mles based on repulsive and attractive intra-monomer interactions were developed. However, the predicting power of the B3LYP method for the energy sequence... 

In another DFT study, the reductive decomposition of artemisinin 9a was investigated by the DFT B3LYP method, together with the 6-31G(d) and 6-31- -G(d,p) basis sets <2006BMC1546>. 

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