论文信息 - Ethylene coordination, insertion, and chain transfer at a cationic aluminum center: A comparative study with Ab Initio correlated level and density functional methods

Ethylene coordination, insertion, and chain transfer at a cationic aluminum center: A comparative study with Ab Initio correlated level and density functional methods

Description: Tables of cartesian coordinates optimized at MP2 level and the total energies computed at CCSD(T) level of all species mentioned in the text and influence of basis sets Table S-I. Selected geometrical parameters a for structures 1-10 calculated with different theoretical methods Structure Geometrical parameters b HF MP2 BP86 B3LYP