SEARCH Articles Figures Tables B3LYP 5 + 2-cycloaddition B3LYP Cope rearrangements B3LYP DFT calculations B3LYP Diels-Alder reaction B3LYP barriers B3LYP calculations B3LYP calculations Diels-Alder reactions B3LYP calculations cation formation B3LYP calculations cycloaddition B3LYP calculations encounter complexes B3LYP calculations ethylene oxide B3LYP calculations intermediates B3LYP calculations limitations B3LYP calculations molecular associations B3LYP calculations phosphate reactions B3LYP calculations quantum chemistry B3LYP calculations reactions B3LYP calculations structure B3LYP calculations systematic correlation error B3LYP calculations transition states B3LYP calculations water/methyl chlorid B3LYP calculations with dispersion energy B3LYP density function B3LYP density functional methods B3LYP density functionals B3LYP dissociation curves B3LYP exchange-correlation B3LYP exchange-correlation functional B3LYP functional B3LYP functional 4 + 2-cycloaddition B3LYP functional hydrogenation B3LYP functional method B3LYP functionals B3LYP functionals cycloadditions B3LYP functionals nucleophilic substitutions B3LYP geometry, transition metal B3LYP geometry, transition metal structure B3LYP hybrid functional B3LYP keyword B3LYP level, theoretical calculation B3LYP method B3LYP method cluster applications B3LYP modelling B3LYP predictions, hydrogen bonds B3LYP quantum chemical molecular dynamic B3LYP reactions B3LYP relativistic theory B3LYP simulation techniques B3LYP theory B3LYP-DFT B3LYP/6-31G //AMl B3LYP/6-31G calculations for B3LYP/6-31G level B3LYP/6-31G level calculations B3LYP/6-31G* calculations B3LYP/TZV BLYP and B3LYP functionals BLYP/B3LYP Basicity B3LYP Basis B3LYP Becke B3LYP Bonding energies, B3LYP calculations CAM-B3LYP Computational methods B3LYP Computational studies B3LYP DFT B3LYP methods DFT studies B3LYP Density B3LYP Density B3LYP hybrid functional Density functional B3LYP Density functional models B3LYP Density functional theory B3LYP Density functional theory B3LYP level Density functional theory B3LYP method Density functional theory, DFT B3LYP Density functionals B3LYP functional Dispersion B3LYP Electronic structure methods B3LYP functional Exchange B3LYP G3 //B3LYP Gas phase B3LYP calculation Hybrid functionals B3LYP Quantum B3LYP TD-B3LYP TDDFT-B3LYP Theoretical calculations B3LYP Vertical electron affinity , B3LYP