Images of the lowest unoccupied molecular orbital (LUMO, isovalue = 0.08) of ‘R’ (phenylacetylene) and ‘IM’ (intermediate) and their energies (eV) and the absolute energies (in au) of the transition states (TS1 and TS2) under different negative Fx (×10−4 au).
| Fx, (×10−4 au) | LUMO‘R’, ELUMO-‘R’ (eV) | E TS1 (au) | LUMO‘IM’, ELUMO-‘IM’ (eV) | E TS2 (au) |
|---|---|---|---|---|
| 0 |
|
−419.8401 |
|
−419.8639 |
| −20 |
|
−419.8429 |
|
−419.8663 |
| −40 |
|
−419.8464 |
|
−419.8698 |
| −60 |
|
−419.8505 |
|
−419.8740 |