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. 2014 Aug 25;136(38):13355–13362. doi: 10.1021/ja506889c

Table 1. Theoretically Estimated Relative HalA (Gas Phase) and PA for Some Illustrative Styrylic Systemsc.

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a

B3LYP/6-31G*.

b

B3LYP/6-31G*/LANL2DZ.

c

Numbers in parentheses are absolute HalA and PA values for styrene in kcal/mol.