Table 1

Relative thermodynamic energies (kcal mol^-1)^a

System

Total energy (duplex)

Dispersion contribution

ΔΔH₂₉₈

Δ(-T. ΔS₂₉₈)

ΔΔG₂₉₈ duplex

ΔG₂₉₈ single chain

ΔΔG₂₉₈^b

Z-CGCG

0.0

0.0

0.0

0.0

0.0

0.0

-60.3

B-CGCG

6.2

-5.1

8.0

+3.9

+11.9

+3.1

-54.7

Z-ATAT

0.0

0.0

0.0

0.0

0.0

0.0

-44.9

B-ATAT

-7.6

-12.5

-7.0

+2.7

-4.3

-1.8

-45.7

aThermochemistry computed at geometries optimised at the ωB97XD/6-31G(d) level with application of a SCRF solvent continuum field for water, with thermal corrections derived from computed vibrational frequencies. The dispersion corrections are computed for geometries optimized at theωB97XD/6-311G(d, p) level with application of a SCRF solvent continuum field for water. The display coordinates are those obtained at this level. bFree energy for the dimerisation of a single strand to a duplex.

Rzepa Journal of Cheminformatics 2011 3:46   doi:10.1186/1758-2946-3-46