R02
Surface Hopping Trajectory Data
Frames
27018
Software
Newton-X
Computational-Level
XMS-CASPT2(6,6)/cc-pVDZ
Timestep
0.25 fs
Maximum Time
400.0 fs
Nonadiabatic Couplings
No
Spin-Orbit Couplings
No
Discussion
Initial population of a ππ* state, which can depopulate via a σσ* state inducing a breakage of a bond, and ultimately ring-opening from 1,3-cyclohexadiene to hexatriene.
