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.