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