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more..
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25
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0342330607
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version 2; Fujitsu
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Win MOPAC, version 2; Fujitsu, 1998.
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(1998)
Win MOPAC
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31
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0342765492
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MOs in Fig. 1 are not the real HO or LUMOs, which are not, in common, related to the 1,3-cycloaddition in complexes. We regarded the MOs in the figure as FMOs in the reaction.
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MOs in Fig. 1 are not the real HO or LUMOs, which are not, in common, related to the 1,3-cycloaddition in complexes. We regarded the MOs in the figure as FMOs in the reaction.
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32
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0343200063
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-1) from the RHF/3-21G level of theory as described in Ref. 6.
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-1) from the RHF/3-21G level of theory as described in Ref. 6.
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35
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0342330605
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* level of theory in this section because of lack of computer facility calculating the MP4(SDTQ) energies of 10b and 10c with an additional α-methyl substituent.
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* level of theory in this section because of lack of computer facility calculating the MP4(SDTQ) energies of 10b and 10c with an additional α-methyl substituent.
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