From halo-azasilylenes to halo-phosphasilylenes (X-CNSi vs. X-CPSi) at ab initio and DFT levels

Thermodynamic and structural data for 24 singlet (s) and triplet (t) states of X-CPSi halophosphasilylenes, confined to the three structures, are studied at eight ab initio and DFT levels and compared with their haloazasilylene analogues.