Extended Data Fig. 3: Optimized geometries.
From: Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane
The molecular geometries for QC, NBD, and the MECI, optimized using RMS(9)-CASPT2(2,6)/6-31 G* + D level theory. The geometries are shown looking down the z-axis (as shown in Fig. 1 in the main text). Note the rhombic nature of the MECI geometry, which does not lie on the totally symmetric displacement between the two equilibrium geometries of QC and NBD.
