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We found a significant energy difference between the presently used double-zeta and the minimum basis set. Based on calculations for the related ethylene molecule, using a triple-zeta basis would change the binding energy per atom by (formula presented)
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We found a significant energy difference between the presently used double-zeta and the minimum basis set. Based on calculations for the related ethylene molecule, using a triple-zeta basis would change the binding energy per atom by (formula presented)
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Asymmetry at (formula presented) in the (formula presented) curve for PA inside the narrow (4, 4) nanotube is due to the strong perturbation of the cylindrical symmetry near the axis by the potential of the tube atoms.
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