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note
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For example, the chlorine-chlorine distance in meta-dichlorobenzene is 0.5540 nm with UFF, 0.5362 nm with AM1, and, 0.5359 nm with PM3. The difference between the two latter Hamiltonians is thus of the order of one pm, order of magnitudes below the lateral resolution of any STM., The values for para-dichlorobenzene are 0.6397 nm for UFF, 0.6190 nm for AM1, and 0.6178 nm for PM3.
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34548302813
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For both molecules and on all three surfaces, some of the molecules fragment upon adsorption, and the majority clusters into islands at the deposition temperature of 17 K.
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34548300753
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As the Hamiltonians do not facilitate calculation of Na, we replace this atom by a hydrogen atom in the calculation. As this carries no negative potential, it should be fairly transparent in the STM image. The same is expected for the likewise electropositive Na.
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