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. Author manuscript; available in PMC: 2020 Oct 24.
Published in final edited form as: Phys Chem Chem Phys. 2019 Oct 24;21(41):22869–22878. doi: 10.1039/c9cp04805g

Table 2.

Reorganization energy (λD–A) and hole-transfer rate (kD–A) values for the indicated base-pair dimers in DNA, using the S1, S2 and S3 dielectric constant sets.

DNA S1 S2 S3
λDA(eV) kDA(s1) λDA(eV) kDA(s1) λDA(eV) kDA(s1)

TA-A2T 1.81 7.08 × 105 2.52 5.97 × 102 1.87 3.88 × 105

A2T-A1T 1.25 2.81 × 108 1.68 3.68 × 106 1.29 1.87 × 108

A1T-GC
GC- A1T
1.33 3.60 × 109
2.28 × 107
1.75 5.42 × 107
3.43 × 105
1.37 2.41 × 109
1.53 × 107

GC-CG 1.85 4.49 × 104 2.48 8.41 × 101 1.90 2.72 × 104