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 |