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

From: The past, present and future of Scientific discourse

System Total energy (duplex) Dispersion contribution ΔΔH298 Δ(-T. ΔS298) ΔΔG298 duplex ΔG298 single chain ΔΔG298b
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
  1. 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.