Fig 3. Orbital correlations (AM1) for the conversion of 4 to 2(R=H)

Energy
eV		 4 (R=H) Symmetry 2 (R=H) Energy
2.8 3b1u 2b2g 5b2 4b1 1.8
1.0 1b1g 2b3u 4b3 3b1 1.1
-0.2 1b2g 1au 5a 4b2 0.7
-1.8 2b3g 4ag 4b1 3b3 -1.8
-8.3 3b1u 3b1u 4a 4b1 -8.6
-8.9 1b1g 1b1g 3b1 3b1 -9.9
-9.9 1b2g 1b2g 4b2 4b2 -10.1
-10.0 2b3g 2b3g 3b3 3b3 -12.2
-12.0 1b3u 1b3u 3b2 3b2 -14.6
-14.0 3b2u 3b2u 2b3 2b3 -14.7