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40
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84962391514
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note
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The energy (including the ZPVE correction) and Gibbs energy (298 K) of ipso-SETb are -512.14808 and -512.18262 hartrees, respectively, at the B3LYP/6-31+G* level of theory.
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41
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0003954817
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McGraw-Hill, New York pp. 488-493
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42
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84962391510
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note
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The energy (including the ZPVE correction) and Gibbs energy (298 K) of INTc are -529.15018 and -529.18765 hartrees, respectively, at the B3LYP/6-31+G* level of theory.
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43
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84962350087
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note
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On reviewer has suggested that the observed meta-regioselectivity in this kind of arenes could involve the nitration of complexes such as INTc.
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