Table 3. Values of Averages and Ranges of SESE (in kcal/mol) for All Obtained BCO and BEN Systems.
| Y = NO2, COOH, OH, and NH2 |
||||
|---|---|---|---|---|
| BCO |
BEN |
|||
| X | average | range | average | range |
| NO | –0.92 | 1.54 | 0.22 | 7.63 |
| NO2 | –1.37 | 2.23 | –0.41 | 7.18 |
| CN | –1.15 | 1.98 | –0.40 | 5.37 |
| CF3 | –0.84 | 1.49 | –0.46 | 4.13 |
| COMe | –0.43 | 0.91 | 0.22 | 4.02 |
| COOH | –0.52 | 0.86 | 0.11 | 4.52 |
| CHO | –0.65 | 1.10 | 0.10 | 5.26 |
| CONH2 | –0.44 | 0.72 | 0.04 | 2.98 |
| Cl | –0.97 | 1.50 | –0.58 | 0.82 |
| F | –1.00 | 1.39 | –0.83 | 1.35 |
| H | 0.00 | 0.00 | 0.00 | 0.00 |
| Me | –0.07 | 0.10 | 0.08 | 1.52 |
| OMe | –0.43 | 0.50 | –0.15 | 3.80 |
| OH | –0.59 | 0.78 | –0.35 | 3.47 |
| NH2 | –0.31 | 0.34 | 0.23 | 5.74 |
| NMe2 | –0.08 | 0.27 | 0.65 | 6.78 |
| average | 0.98 | 4.04 | ||