Table 5:
Energy decomposition of the binding energy (
) (kcal/mol) of the complexes of various guest species and Ti-T8 and the transition state connecting the complexes at the B3LYP/6-311+G(d) level.
X
sym
Δ
Δ
Δ
comp
Δ
comp
+ ZPC
Exo
He
0.0
−0.2
−0.2
−0.1
Ne
0.0
−0.3
−0.3
−0.2
Ar
0.0
0.0
0.0
0.0
Li
+
/C
1
17.4/11.8
−56.9/−50.6
−39.5/−38.8
−38.1/−37.5
Na
+
11.7
−33.9
−22.2
−21.6
K
+
7.9
−19.9
−12.0
−11.8
Cl
−
Cs
35.9
−93.6
−57.7
−57.4
Endo
He
D
4h
0.1
6.6
6.7
7.5
Ne
D
4h
0.1
10.6
10.7
11.4
Ar
D
4h
1.4
43.7
45.1
46.0
Li
+
D
2d
/D
4h
31.9/27.7
−45.9/−39.0
−14.0/−11.3
−12.3/−10.1
Na
+
16.3
−6.6
9.7
10.1
K
+
D
4h
15.4
25.7
41.1
41.8
Cl
−
D
4h
17.3
−67.5
−50.2
−49.7
TS
He
2.0
27.3
29.3
31.1
Ne
10.2
47.0
57.2
58.1
Ar
39.4
106.0
145.4
145.2
Li
+
C
s
28.3
−40.0
−11.7
−10.3
Na
+
22.2
15.6
37.8
39.1
K
+
45.6
93.7
139.3
139.1
F
−
C
1
/C
1
50.6/52.8
−136.9/−131.6
−86.3/−78.8
−85.7/−77.9
Cl
−
59.0
−32.2
26.8
26.1