ΔE/kJ·mol-1 Model/Basis Set n-2AOE13PDA n-2AOE13PDA 2-MPMDA 2-MPMDA DMAPAPA DMAPAPA DAOMDPA
EPrimary* - EPrimary HF/6-311G+(d,p) 3.93 8.81 8.81
DFT/B3LYP/3-21G 9.84 5.99 5.99
DFT/B3LYP/6-311+(d,p) 4.09 1.02 1.02
MP2/6-311G+(d,p) 3.92 1.93 1.93
ESecondary - EPrimary HF/6-311G+(d,p) -7.99 -11.51 -11.51
DFT/B3LYP/3-21G -0.13 -0.60 -0.60
DFT/B3LYP/6-311+(d,p) -6.56 -9.58 -9.58
MP2/6-311G+(d,p) -4.77 -7.39 -7.39
ETertiary - EPrimary HF/6-311G+(d,p) 16.93 16.93 17.80 17.80
DFT/B3LYP/3-21G 4.19 4.19 1.14 1.14
DFT/B3LYP/6-311+(d,p) 12.13 12.13 13.60 13.60
MP2/6-311G+(d,p) 13.11 13.11 12.30 12.30