Table 1.

Relative energies of 2b, 2bb, and 2a(+)ee at the B3LYP level

Species	Spin state	Relative energy *
		Before AP	After AP
2b	CS	0.0 (0.0) †	0.0	0.00
2bb	5A	−6.4	−6.4	6.03
	3B	−10.2	−12.2	2.72
	3C	−10.1	−12.1	2.72
	3D	−8.3	−9.6	2.86
	3E	−8.3	−9.7	2.86
	1F	−6.4	−6.4	2.03
	1G	−12.0	−15.4	1.56
	1H	−12.1 (−12.1) †	−15.4	1.56
2a(+)ee	5A	−3.1	−3.1	6.03
	3B	−3.1	−3.1	3.03
	3C	3.7	10.1	3.00
	3D	1.0	5.1	2.83
	3E	−5.0	−6.3	2.88
	1F	3.7	10.1	2.00
	1G	1.0	5.2	1.83
	1H	−5.0 (−4.0) †	−6.3	1.88

^*Relative energies without zero-point correction are given in kcal mol^-1.

^†Results by Ghosh and Baik (27) are given in parentheses.