Table 5.

Relative conformational free energies^a at 298 K for the minimum energy conformations of Ac-c-l-c₆Phe-NHMe in the gas phase (ΔG_gp,*),^b chloroform solution (ΔG_Chl) and aqueous solution (ΔG_water). The solvation free energies^a in chloroform and aqueous solutions [ΔG_solv(Chl) and ΔG_solv(water), respectively] are also given.

#	ΔGgp,*	ΔGsolv(Chl)	ΔGChl	ΔGsolv(water)	ΔGwater
1	0.0c	2.8	0.6	4.7	5.5
2	3.6	2.5	3.9	4.5	8.9
3	4.3	3.1	5.2	5.5	10.6
4	3.1	1.0	2.0	1.2	5.2
5	3.7	2.0	3.5	1.5	6.0
6	2.2	0.0	0.0	−2.2	0.8
7	4.9	0.3	3.0	−1.5	4.2
8	3.3	−1.0	0.1	−4.1	0.0
9	5.0	0.9	3.7	−0.5	5.3
10	6.1	1.4	5.3	−0.4	6.5
11	5.1	0.4	3.3	−0.5	5.4
12	6.6	1.3	5.7	0.2	7.6
13	6.2	−1.4	2.6	−5.0	2.0
14	8.5	0.5	6.8	−0.6	8.7
15	7.8	1.0	6.6	−0.4	8.2
16	8.4	−1.4	4.8	1.1	10.3
17	12.7	−0.3	10.2	−4.6	8.9

^aIn kcal/mol.

^bΔG_gp,* corresponds to the best estimation of ΔG_gp, which was obtained by combining the ΔE_gp value calculated at the MP2/6-31+G(d,p) level with the thermodynamic corrections obtained at the B3LYP/6-31+G(d,p) level.

^cG= −880.039927 a.u.