. 2024 Mar 26;128(13):2534–2542. doi: 10.1021/acs.jpca.3c04965

AVTZ-Optimized Geometry^a.

atom	C₍₁₎	C₍₂₎	C₍₃₎	O₍₁₎	O₍₂₎	O₍₃₎
SD	–0.28	0.10	–0.21	0.26	0.92	–0.78

The atoms are numbered as in Figure 5. Spin densities of the atoms not shown here are essentially zero. The pairs of atoms that will be separated upon excitation of the imaginary mode, see the text, have the opposite spin.

Table 3. Spin Densities, SD, of the Transition State TS3 Computed at the MP2/AVQZ Level of Theory Using the M06-2X/AVTZ-Optimized Geometrya.

Table 3. Spin Densities, SD, of the Transition State TS₃ Computed at the MP2/AVQZ Level of Theory Using the M06-2X/AVTZ-Optimized Geometry^a.