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85034482098
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note
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The gap has been computed as the difference in total energy between the ground state and the state with an additional electron (ΔSCF calculation). The difference between the eigenvalues of the highest occupied and lowest unoccupied states in LSD calculations usually underestimates this quantity.
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33
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84986468608
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85034479510
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note
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This is a revision of the value given in ref 21.
-
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-
-
39
-
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85034482926
-
-
note
-
The shortest intermolecular H-H distances are 2.09 and 2.32 Å in the immobile and mobile forms, respectively. The corresponding values for the shortest C-H distance are 2.60 and 2.79 Å.
-
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40
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3643072758
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Cahn, R. W., Haasen, P., Kramer, E. J., Eds.; VCH: Weinheim, see p 57
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Gentile, F.T.1
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