1) The symbol “-” denotes that the
corresponding functional produced larger error for corresponding monomer
or ethylene insertion and was not considered here for the comparison of
the effect of solvation models on copolymerizations.
2) The SDD basis set and associated effective
core potential was used for Pd atom, while the corresponding
full-electron basis set was used for non-metal atoms.
3) Et: ethylene; MA: methyl acrylate; VB: vinyl
bromide.