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C-Cl BDEs (kcal/mol) of mono- and dichloroisothiazole, pyrazole, and isoxazole using G3B3 (bold) and B3LYP (in parentheses).
 |
 |
 |
 |
 |
 |
||||
|---|---|---|---|---|---|---|---|---|---|
| C3-Cl | C4-Cl | C4-Cl | C5-Cl | C3-Cl | C5-Cl | ||||
| X = S |
94.7 (87.9) |
98.6 (92.1) |
97.9 (91.5) |
96.3 (87.6) |
99.3 (91.5) |
100.2 (92.0) |
99.7 (91.7) |
94.6 (87.2) |
97.6 (91.1) |
| X = NH | 100.3 (94.3) | 101.5 (95.9) | 101.1 (95.0) | -- | -- | -- | -- | -- | -- |
| X = O | 99.0 (92.2) | 103.6 (95.2) | 100.5 (93.4) | -- | -- | -- | -- | -- | -- |
