Extended Data Fig. 7: Calculated absorption spectrum.
From: Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane
Wigner sampled absorption spectrum of QC using 10000 initial conditions broadened by a Gaussian (FWHM = 0.1 eV). Calculated using geometries and energies at the RMS(9)-CASPT2(2,6)/6-31 G* + D level of theory.
