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