Table 1.

Calculated Energies Obtained at the M062X/6‐31++G[2d, p] and CASSCF(6,6)/6‐31++G[2d, p] Level of Theory.

Structure	Energy[a] [hartree]	Rel. Energy [Kcal mol−1]	Ea [Kcal mol−1]
M062X MIN1	−385.633238	0.00	0.05
TS1	−385.633156	0.05
INT1	−385.735691	−64.29	20.37
TS2	−385.703225	−43.92
MIN2	−385.743034	−68.90
MIN1	−385.633238	0.00	0.24
TS3	−385.632855	0.24
INT2	−385.689635	−35.38	14.24
TS4	−385.666930	−21.14
MIN2	−385.743034	−68.90
MIN1	−385.633238	0.00	1.89
TS5	−385.630225	1.89
MIN3	−385.745074	−70.18
CASSCF(6,6)
INT1_CAS	−383.500789	0.00	8.09
TSINT1_TO_INT2	−383.487895	8.09

[a] E0elec+ZPVE.