TABLE 4.

Estimated configurational entropies and corresponding correction terms for the eight disaccharides considered

Sugar				Sctd	−TΔSctd
K	1638	−26 (1.6)	−381 (23)	1231	−18.30
S	1642	−25 (1.5)	−383 (23)	1234	−19.20
N	1632	−26 (1.6)	−390 (24)	1216	−13.80
L	1654	−22 (1.3)	−384 (23)	1248	−23.40
M	1624	−25 (1.5)	−398 (24)	1201	−9.30
C	1622	−28 (1.7)	−424 (26)	1170	0.00
I	1683	−20 (1.2)	−364 (22)	1299	−38.70
G	1700	−17 (1.0)	−328 (19)	1355	−55.50

The quasi-harmonic configurational entropies (evaluated using the quantum-mechanical formula for the entropy of a harmonic oscillator) are reported together with their (classically derived) corrections for mode anharmonicities () and (supralinear) pairwise mode correlations (), leading to the corrected values The quantity −TΔS^ctd, where T is the temperature (300 K) and ΔS^ctd the difference in S^ctd between C and the specific disaccharide, is also reported as an indication of the corresponding free-energy contribution (relative to C). The codes used for the disaccharides refer to Fig. 1. Relative values of the entropy corrections (in percent with respect to ) are also indicated between parentheses. All entropy values are given in J × K⁻¹ × mol⁻¹ while −TΔS^ctd is given in kJ × mol⁻¹.