Table 2.

Relative (kcal mol⁻¹) and total (Hartree) energies of selected protonated forms of [RGD + H]⁺ and the TSs of the various fragmentation pathways. Zero-point energy corrected total energies, E_{tot+ ZPE} are reported at the B3LYP/6-31G+(d,p) theoretical level. The relative energies, Erel (corrected for zero-point energy calculated from B3LYP/6-31G(d) vibrational frequencies) were determined with respect to the global minimum on the PES of [RGD + H]⁺. Relative Gibbs free energies (ΔG₂₉₈) at 298K are in kcal/mol, relative entropies (ΔS₂₉₈) are in cal/mol K.

	Etotal / H	Etotal + ZPE/ H	ΔEel+ ZPE/ kcal mol−1	ΔG298/ kcal mol−1	ΔS298/ cal K−1 mol−1
I	−1250.988180	−1250.592653	0.0	0.0	0.0
II	−1250.966723	−1250.572800	12.5	9.6	11.4
III	−1250.921509	−1250.528441	40.3	39.9	0.9
IV	−1250.966245	−1250.572540	12.6	11.7	3.7
V	−1250.947235	−1250.555101	23.6	21.3	10.1
VI	−1250.959349	−1250.565912	16.8	15.7	4.2
VII	−1250.964832	−1250.571924	13.0	11.4	6.6
VIII	−1250.964982	−1250.570174	14.1	13.9	0.6
IX	−1250.958198	−1250.564529	17.7	16.7	4.2
X	−1250.957930	−1250.565262	17.2	16.3	3.9
XI	−1250.972419	−1250.579452	8.3	7.0	5.4
XII	−1250.905148	−1250.514040	49.3	48.2	4.5
XIII	−1250.920132	−1250.528495	40.3	39.3	3.9
XVI	−1250.918858	−1250.526632	41.4	41.8	−1.5
XVII	−1250.933179	−1250.539547	33.3	32.2	4.3
XVIII	−1250.927273	−1250.534842	36.3	36.3	0.2
XIX	−1250.921550	−1250.529957	39.3	39.0	2.1
XX	−1250.916450	−1250.523431	43.4	42.7	4.3
XXI	−1250.909141	−1250.514981	48.7	48.3	1.0
XXII	−1250.940593	−1250.546724	28.8	28.6	0.5
XXIII	−1250.911452	−1250.523030	43.7	42.0	9.7
XXIV	−1250.917386	−1250.524725	42.6	40.7	7.1
XXV	−1250.914905	−1250.525000	42.5	41.0	8.0
XXVI	−1250.918862	−1250.527732	40.7	40.1	2.1
XXVII	−1250.899163	−1250.512393	50.4	47.7	13.9
XXVIII	−1250.913952	−1250.521069	44.9	42.8	8.3