Rep:Wm1415TransitionStatesWorking
First Bit
Second Bit
| Some title | Show PM6-Optimised Last IRC Structure Diels-Alder Reaction |
|---|---|
| Show PM6-Optimised Last IRC Structure Diels-Alder Reaction | Show PM6-Optimised Last IRC Structure Diels-Alder Reaction |
wm1415_DA_LAST_IRC_STRUCTURE_PM6_OPT.LOG
| Ethene | Energy / a.u. | Butadiene | Energy / a.u. | Transition State | Energy / a.u. |
|---|---|---|---|---|---|
| MO 13 | 0.0636 | MO 19 | 0.0307 | ||
| LUMO | 0.0426 | LUMO | 0.0194 | MO 18 | 0.0173 |
| HOMO | |||||
| HOMO | |||||
| MO 17 | |||||
| MO 10 | |||||
| MO 16 |
Some other bit
| Electrocyclic TS | Gif | ||
|---|---|---|---|
| some gif |