Table 2. EDA for the energy difference between two TSs on the N–C bond rotation step in kJ mol^–1. Energies are calculated at the B3LYP(PCM) + D3/BS3//B3LYP + D3/BS2 level.

	DEF (DEFA, DEFB)	INT	ΔE	ΔG
TS45–46 (si-face)	52.5 (39.5, 13.0)	–132.9	51.6	17.7
TS113–107 (re-face)	69.4 (39.3, 30.0)	–130.7	70.7	38.0
Δ	16.9 (–0.1, 17.0)	2.2	19.1	21.5