. 2015 Jan 7;6(3):2035–2043. doi: 10.1039/c4sc03761h

Table 2. Relative Gibbs free energy values (in kJ mol^–1) of the H–C1′ hydrogen atom abstraction intermediates calculated with respect to the lowest energy conformer at the M06-2X/6-311++G(2d,2p) level assuming the C-PCM model of bulk water.

α-C1′-endo	α-S	β-S	α-N	β-N
Neutral intermediates before the O–H group dissociation
12.0	0.0	24.8	17.8	30.4

Intermediates after the O–H bond dissociation
0.0 ^a	0.1	17.6 ^b	0.0 ^a	17.6 ^b

^aOptimization of the α-N intermediate after the O–H bond dissociation converged to the α-C1′-endo conformer, thus, their respective energies are identical.

^bOptimization of the β-N intermediate after the O–H bond dissociation converged to the β-S conformer, thus, their respective energies are identical.

Table 2. Relative Gibbs free energy values (in kJ mol–1) of the H–C1′ hydrogen atom abstraction intermediates calculated with respect to the lowest energy conformer at the M06-2X/6-311++G(2d,2p) level assuming the C-PCM model of bulk water.

Table 2. Relative Gibbs free energy values (in kJ mol^–1) of the H–C1′ hydrogen atom abstraction intermediates calculated with respect to the lowest energy conformer at the M06-2X/6-311++G(2d,2p) level assuming the C-PCM model of bulk water.