BHLYP

Using saddle-point structure at the BHLYP/6-311+G 311+G(3df,2p)//BHLYP level [37]. 

Studying chiroptical properties can lead to novel ligand design. Mori et al. [214] considered four multiarmed chiral aryl ethers in diverse aromatic skeletons. Two of the molecules, (35) for example, were synthesized with the intent to lock the structure into one of two low-energy conformers. Structures were optimized with dispersion-corrected DFT at the BLYP/TZVP level of theory. Single point energy calculations were performed with a spin component scaled MP2 method and the TZVPP basis. CD spectra were calculated with BHLYP/TZVP. The asymmetric... 

Fig. 38 Top Structure of the Pd-bis(phosphole-helicene) complex and a comparison of the BHLYP/SV(P) computed and experimental CD spectra. Bottom Two-dimensional structure of the phosphole-helicene ligand as well as the experimental UV-Vis vs the Boltzmann averaged spectrum computed at the BHLYP/SV(P) level of theory, red-shifted 0.25 eV. Data to prepare the plots were taken from [260]...

Tab. 12.1. Total interaction energies Ei of the multiply-hydrogen-bonded complex in Fig. 12.2 in kJ mol. BHLYP is a hybrid density functional which features 50% admixture of exact Hartree-Fock-type exchange, AMI and PM3 are semi-empirical models, which are an efficient approximation to the Hartree-Fock method, and CCSD is a coupled-cluster model.

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