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This functional uses a Vosko-Wilk-Nusair potential for correlation, and in contrast to LDA, it uses exact Hartree-Fock for exchange instead of the Slater exchange used in LDA
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This functional uses a Vosko-Wilk-Nusair potential for correlation, and in contrast to LDA, it uses exact Hartree-Fock for exchange (instead of the Slater exchange used in LDA).
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The DFT calculated values for twisting angle (32°-36°) and helical angle (54°-56°) are also in very good agreement with the reported experimental values [11] of (37°-45°) and (60°), respectively.
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The DFT calculated values for twisting angle (32°-36°) and helical angle (54°-56°) are also in very good agreement with the reported experimental values [11] of (37°-45°) and (60°), respectively.
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27
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17644366148
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VWN functionals overestimate the band-gap value mostly because of the use of Hartree-Fock exchange; this is a well-known pitfall of the Hartree-Fock method. A more systematic comparison of B3LYP and PBE functionals has been performed on nucleotide base stacks: Z. S. Szekeres, F. Bogàr, J. Ladik, Int. J. Quant. Chem. 2005, 102, 422
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VWN functionals overestimate the band-gap value mostly because of the use of Hartree-Fock exchange; this is a well-known pitfall of the Hartree-Fock method. A more systematic comparison of B3LYP and PBE functionals has been performed on nucleotide base stacks: Z. S. Szekeres, F. Bogàr, J. Ladik, Int. J. Quant. Chem. 2005, 102, 422.
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