Fig. 3: theoretical calculations on the formation of the nitrene intermediate; calculations were performed at the SMD(DCM)-(U)M06-2X-D3/def2-TZVP//(U)M06-2X-D3/def2-SVP level of theory.
Gibbs energies are given in kcal mol−1.
Fig. 3: theoretical calculations on the formation of the nitrene intermediate; calculations were performed at the SMD(DCM)-(U)M06-2X-D3/def2-TZVP//(U)M06-2X-D3/def2-SVP level of theory. | Nature Communications
