BSSE corrected binding energy (kcal/mol) |
BSSE corrected binding energy
(kcal/mol) |
BSSE corrected binding energy (kcal/mol) |
BSSE corrected
binding energy (kcal/mol) |
BSSE corrected binding energy (kcal/mol) |
BSSE corrected binding energy (kcal/mol) |
BSSE corrected binding energy
(kcal/mol) |
BSSE corrected binding energy (kcal/mol) |
BSSE corrected
binding energy (kcal/mol) |
BSSE corrected binding energy
(kcal/mol) |
Dimer |
Dimer |
Dimer |
Dimer |
Dimer |
Dimer |
Dimer |
Dimer |
Dimer |
Dimer |
Linear |
B3LYP |
B3LYP |
ωB97X-D |
ωB97X-D |
Cyclic |
B3LYP |
B3LYP |
ωB97X-D |
ωB97X-D |
|
B3LYP |
M062-X |
ωB97X-D |
M062-X |
|
B3LYP |
M062-X |
ωB97X-D |
M062-X |
C |
-3.9 |
-7.5 |
-8.8 |
-8.6 |
3 |
-3.1 |
-7.8 |
-9.4 |
-9.6 |
T |
-4.1 |
-7.6 |
-8.8 |
-8.8 |
|
|
|
|
|
Trimer |
Trimer |
Trimer |
Trimer |
Trimer |
Trimer |
Trimer |
Trimer |
Trimer |
Trimer |
CC |
-7.1 |
-13.6 |
-16.1 |
-16.0 |
1 |
-10.4 |
-15.1 |
-17.9 |
-15.9 |
CT |
-7.3 |
-13.8 |
-16.4 |
-16.3 |
2 |
-10.7 |
-15.3 |
-18.3 |
-16.2 |
TT |
-5.2 |
-10.8 |
-16.2 |
-16.1 |
|
|
|
|
|
Tetramer |
Tetramer |
Tetramer |
Tetramer |
Tetramer |
Tetramer |
Tetramer |
Tetramer |
Tetramer |
Tetramer |
CCC |
-10.3 |
-20.1 |
-29.7 |
-29.4 |
1 |
-15.4 |
-21.4 |
-25.1 |
-22.7 |
CCT |
-10.5 |
-20.3 |
-27.4 |
-26.0 |
2 |
-16.2 |
-22.4 |
-26.0 |
-23.6 |
CTC |
-10.5 |
-20.3 |
-28.3 |
-25.7 |
3 |
-17.7 |
-19.2 |
-28.6 |
-25.4 |
TCT |
-10.6 |
-20.1 |
-26.3 |
-24.2 |
4 |
-15.9 |
-22.0 |
-29.4 |
-26.2 |
CTT |
-10.6 |
-19.7 |
-24.1 |
-23.9 |
|
|
|
|
|
TTT |
-10.6 |
-19.8 |
-24.0 |
-23.7 |
|
|
|
|
|
Pentamer |
Pentamer |
Pentamer |
Pentamer |
Pentamer |
Pentamer |
Pentamer |
Pentamer |
Pentamer |
Pentamer |
TTTT |
-13.8 |
-26.2 |
-31.7 |
-31.2 |
1 |
-19.5 |
-27.8 |
-31.9 |
-29.07 |
Hexamer |
Hexamer |
Hexamer |
Hexamer |
Hexamer |
Hexamer |
Hexamer |
Hexamer |
Hexamer |
Hexamer |
TTTTT |
-16.9 |
-32.7 |
-39.0 |
-38.6 |
1 |
-23.2 |
-33.5 |
-37.9 |
-34.45 |