Unit
|
∆E (kcal mol-1)
|
∆E/n* (kcal mol-1)
|
HB1
|
HB1
|
HB2
|
HB2
|
HB3
|
HB3
|
C=O bond length (Å)
|
C=O—C
(degree)
|
|
ωB97X-D
|
ωB97X-D
|
Length (Å)
|
Angle (degree)
|
Length (Å)
|
Angle
(degree)
|
Length (Å)
|
Angle
(degree)
|
|
|
Monomer |
0 |
0 |
- |
- |
- |
- |
- |
- |
1.2041 |
- |
CD |
-8.8 |
-4.4 |
2.506 |
129.3 |
2.633 |
125.1 |
|
111.5 |
1.2104 |
83.0 |
CTr |
-17.9 |
-6.0 |
2.329 |
139.1 |
2.412 |
136.9 |
2.902 |
128.7 |
1.2130 |
117.3 |
CTe |
-25.1 |
-6.3 |
2.322 |
139.3 |
2.421 |
137.2 |
2.664 |
132.9 |
1.2134 |
139.7 |
CP |
-31.9 |
-6.4 |
2.332-2.345 |
138.7 |
2.411-2.436 |
136.9 |
2.568-2.582 |
134.5 |
1.2134 |
156.2 |
CH |
-37.9 |
-6.3 |
2.338 |
139.3 |
2.429 |
137.3 |
2.562 |
134.2 |
1.2135 |
161.4 |