Table 1. Total energies (-au), ZPE, and relative energies (kcal/mol).

No.	B3LYP/6-31G**//B3LYP/6-31G**	ZPE†	No. of imaginary frequency	Rel. energy‡ (kcal/mol)
Adamantanediyl dication
1a	388.73700	131.6	1	14.6
1b	388.76244	133.0	0	0.0
1c	388.76203	133.1	0	0.4
1d	388.75571	132.5	0	3.7
1e	388.75726	133.0	0	3.3
Protioadamantyl dication
2b	389.93685	144.8	0	18.5
2c	389.94022	145.1	0	16.7
2d	389.92916	144.6	0	23.1
2e	389.93621	145.3	0	19.4
2f	389.96668	145.0	0	0.0
Adamantyl cation
2g	389.85927	142.0	0	64.4
2h	389.83850	141.5	0	76.9

^†At B3LYP/6-316**//B3LYP/6-31G** scaled by a factor of 0.98.

^‡At B3LYP/6-316**//B3LYP/6-31G**^† +ZPE level.