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4 are 2.738 and 2.627 Å, respectively.
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8344291030
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σ's of 1.2-1.4 eV are a good choice for the B3LYP calculations, but σ of 1.2 eV is not good for MPW1PW91; good choices of σ's are 1.4-3.0 eV for B3PW91 and 2.0-3.0 eV for MPW1PW91.
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71
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8344246004
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note
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2)/2.
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