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. Author manuscript; available in PMC: 2012 Oct 1.

Published in final edited form as: J Mass Spectrom. 2011 Oct;46(10):1089–1098. doi: 10.1002/jms.1993

Table 1.

Ion Relative Energies.

Species/reaction	Relative Energy^a,^b
	B3LYP	B3LYP	MP2	B3-MP2^c	CCSD(T)^d
	6-31+G(d,p)	6-311++G(2d,p)		6-311++G(2d,p)	6-311++G(3df,2p)
1a⁺ → 1 + H⁺	882	883	865	874 (879)^e	877 (882)^e (850)^f
1a⁺ → 1b⁺	27	25	12	18 (17)^g (−4)^h	20 (18)^g (−3)^h
1a⁺ → 1c⁺	81	79	76	77 (72)^g (45)^h
2a⁺ → 2 + H⁺	898	899	884	892 (899)^e	896 (903)^e (871)^f
2a⁺ → 2b⁺	14	13	1	7 (9)^g ( 10)^h	6 (8)^g (−11)^h
3a → 3b	1	0.5	15	8 (1.5)^g
3a⁺ → 3a + H⁺	966	966	943	954 (961)^e (924)^f
3a⁺ → 3b⁺	22	22	31	26 (23)^g (48)^h
3a⁺ → 3c⁺	41	39	26	33 (29)^g (18)^h
3a⁺ → 3d⁺	79	78	66	72 (71)^g (63)^h
4a → 4b	12	13	−13	0 (9)^g
4a⁺ → 4a + H⁺	960	958	967	962 (970)^e (918)^f
4a⁺ → 4b⁺	17	16	55	35 (21)^d g(31)^h
5a → 5b	−1	−1	−1	−1 (−1)^g
5a⁺ → 5a + H⁺	992	990	998	994 (1001)^e (950)^f
5a⁺ → 5b⁺	4	1	37	19 (3)^g (−39)^h
5a⁺ → 5c⁺	17	17	12	14 (10)^g (−1)^h
5a⁺ → 5d⁺	50	45	64	55 (36)^g (−13)^h
5a⁺ → 5e⁺	80	77	101	89 (71)^g (−11)^h

^a

In units of kJ mol⁻¹.

^b

Including B3LYP/6-31+G(d,p) zero-point energies and referring to 0 K unless stated otherwise.

^c

From averaged B3LYP and MP2 single-point energies

^d

From effective single-point energies.

^e

Proton affinities at 298 K.

^f

Gas-phase basicities at 298 K.

^g

Relative gas-phase free energies at 298 K.

^h

Relative free energies in methanol solution at 298 K.