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. Author manuscript; available in PMC: 2010 May 13.
Published in final edited form as: J Am Chem Soc. 2009 May 13;131(18):6632–6639. doi: 10.1021/ja9004927

Table 4.

C-Cl BDEs (kcal/mol) of mono- and dichloropyridine using G3B3 (bold) and B3LYP (in parentheses).

graphic file with name nihms-111059-t0025.jpg graphic file with name nihms-111059-t0026.jpg graphic file with name nihms-111059-t0027.jpg graphic file with name nihms-111059-t0028.jpg graphic file with name nihms-111059-t0029.jpg graphic file with name nihms-111059-t0030.jpg
C2-Cl C3-Cl C2-Cl C4-Cl C2-Cl C5-Cl
94.9 (87.1) 99.2 (90.6) 98.4 (89.9) 96.3 (84.9) 99.9 (88.6) 95.1 (86.3) 98.4 (89.5) 96.0 (87.1) 99.8 (90.8)