. 2021 Jun 3;8(Pt 4):633–643. doi: 10.1107/S2052252521004619

Table 3. QM/MM relative energies (in kcal mol⁻¹) at the TPSS-D3 and B3LYP-D3 levels (both with the def2-TZVPD basis set) of the intermediates in the TIM isomerization reaction in the classical, criss-cross and shuffle mechanisms.

Table 3. QM/MM relative energies (in kcal mol−1) at the TPSS-D3 and B3LYP-D3 levels (both with the def2-TZVPD basis set) of the intermediates in the TIM isomerization reaction in the classical, criss-cross and shuffle mechanisms.