Table 2. Reaction energies (in kcal mol^–1) for the two possible nucleophilic attacks (P(1)- and S(1) atoms) given at the RI-BP86/def2-TZVP level of theory.

ΔE	F–	CN–	SCN–	DMAP	Ph3P(O)
P(1)	–76.5	–48.1	–40.6	—	—
S(1)	–64.4	–40.6	–33.0	–21.2	–8.3
Δ(E P–E S)	12.1	7.5	7.6	—	—