Table CA4.1. Atom-Counting Basis Set for Estimating Strain Energy
|
Type of strain |
Strain energy (kcal/mol) |
|
torsion ( three pairs of adjacent bonds eclipsed) |
3
|
|
4-atom sterics |
0 |
|
5-atom sterics |
0.1 |
|
6-atom sterics, gauche |
1
|
|
6-atom sterics, eclipsed |
1.5
|
|
7-atom sterics, gauche |
3
|
