User:Jrb06
Exo Dimer |
The Hydrogenation of Cyclopentadiene Dimer
|
Exo Dimer (1) |
Endo Dimer (2) |
Hydrogenated Endo Dimer (3) |
Hydrogenated Endo Dimer (4) |
|---|---|---|---|
|
|
|
|
|
|
Energies (kcal/mol) |
Exo Dimer (1) |
Endo Dimer (2) |
Hydrogenated Endo Dimer (3) |
Hydrogenated Endo Dimer (4) |
|---|---|---|---|---|
|
Stretch |
1.2735 |
1.24540 |
1.2244 |
1.09580 |
|
Bend |
20.5652 |
20.8603 |
18.8500 |
14.5087 |
|
Stretch-Bend |
-0.8366 |
-0.8320 |
-0.7530 |
-0.5501 |
|
Torsion |
7.6617 |
9.5039 |
12.2374 |
12.4979 |
|
Non 1,4 VdW |
-1.4017 |
-1.5083 |
-1.5459 |
-1.0521 |
|
1,4 VdW |
4.2395 |
4.3012 |
5.7556 |
4.5129 |
|
Dipole-Dipole |
0.3777 |
0.4448 |
0.1631 |
0.1407 |
|
TOTAL |
31.8794 |
34.0153 |
35.9317 |
31.1537 |