Table 7. Tabulation of Individual and Average Quadrupole Splittings (QSs) Computed Using the DFT/SCRF Method for Different Protonation State Conformers (Given in mm s–1) and Compared with Experiment33a.
exp33 | RO–P–EH | RO–PHEH | ROHP–E– | ROHPHE– | ROHP–EH | ROHPHEH | |
---|---|---|---|---|---|---|---|
Fe1 | 1.22 | –0.67 | –0.70 | 0.94 | 0.99 | 1.02 | 1.11 |
Fe2 | 0.92 | 1.01 | 1.00 | 1.09 | 1.06 | 1.15 | 1.15 |
Fe3 | 1.33 | 1.11 | 1.11 | 1.13 | 1.15 | 1.24 | 1.25 |
Fe4 | 1.33 | 0.83 | 0.79 | 0.65 | 0.62 | 0.54 | 0.53 |
ave | 1.21 | 0.91 | 0.91 | 0.96 | 0.96 | 1.00 | 1.02 |
MAE | 0.34 | 0.34 | 0.33 | 0.32 | 0.33 | 0.31 |
The error with respect to the experimental values is given as mean absolute error (MAE).