Table I.
Combinations of Derivation/Utilization of Potentials Tested in This Work
| Derivation (D) |
Utilization (U) |
|||||
|---|---|---|---|---|---|---|
| Name | Distance range (Å) | Type of interactions | Shielding angle (°) | Distance range (Å) | Type of interactions | Shielding angle (°) |
| Dπ-Uπ | 7.0 | Noneffective | 180 | 7.0 | Noneffective | 180 |
| Dπ-U60 | 7.0 | Noneffective | 180 | 7.0 | Effective | 60 |
| Dπ-U70 | 7.0 | Noneffective | 180 | 7.0 | Effective | 70 |
| Dπ-U80 | 7.0 | Noneffective | 180 | 7.0 | Effective | 80 |
| Dπ-U90 | 7.0 | Noneffective | 180 | 7.0 | Effective | 90 |
| Dπ-U100 | 7.0 | Noneffective | 180 | 7.0 | Effective | 100 |
| Dπ-U110 | 7.0 | Noneffective | 180 | 7.0 | Effective | 110 |
| Dπ-U120 | 7.0 | Noneffective | 180 | 7.0 | Effective | 120 |
| Dπ-U130 | 7.0 | Noneffective | 180 | 7.0 | Effective | 130 |
| Dπ-U140 | 7.0 | Noneffective | 180 | 7.0 | Effective | 140 |
| Dπ-U150 | 7.0 | Noneffective | 180 | 7.0 | Effective | 150 |
| Dπ-U160 | 7.0 | Noneffective | 180 | 7.0 | Effective | 160 |
| Dπ-U170 | 7.0 | Noneffective | 180 | 7.0 | Effective | 170 |
| D60-Uπ | 7.0 | Effective | 60 | 7.0 | Noneffective | 180 |
| D70-Uπ | 7.0 | Effective | 70 | 7.0 | Noneffective | 180 |
| D80-Uπ | 7.0 | Effective | 80 | 7.0 | Noneffective | 180 |
| D90-Uπ | 7.0 | Effective | 90 | 7.0 | Noneffective | 180 |
| D100-Uπ | 7.0 | Effective | 100 | 7.0 | Noneffective | 180 |
| D110-Uπ | 7.0 | Effective | 110 | 7.0 | Noneffective | 180 |
| D120-Uπ | 7.0 | Effective | 120 | 7.0 | Noneffective | 180 |
| D130-Uπ | 7.0 | Effective | 130 | 7.0 | Noneffective | 180 |
| D140-Uπ | 7.0 | Effective | 140 | 7.0 | Noneffective | 180 |
| D150-Uπ | 7.0 | Effective | 150 | 7.0 | Noneffective | 180 |
| D160-Uπ | 7.0 | Effective | 160 | 7.0 | Noneffective | 180 |
| D170-Uπ | 7.0 | Effective | 170 | 7.0 | Noneffective | 180 |
| D60-U60 | 7.0 | Effective | 60 | 7.0 | Effective | 60 |
| D70-U70 | 7.0 | Effective | 70 | 7.0 | Effective | 70 |
| D80-U80 | 7.0 | Effective | 80 | 7.0 | Effective | 80 |
| D90-U90 | 7.0 | Effective | 90 | 7.0 | Effective | 90 |
| D100-U100 | 7.0 | Effective | 100 | 7.0 | Effective | 100 |
| D110-U110 | 7.0 | Effective | 110 | 7.0 | Effective | 110 |
| D120-U120 | 7.0 | Effective | 120 | 7.0 | Effective | 120 |
| D130-U130 | 7.0 | Effective | 130 | 7.0 | Effective | 130 |
| D140-U140 | 7.0 | Effective | 140 | 7.0 | Effective | 140 |
| D150-U150 | 7.0 | Effective | 150 | 7.0 | Effective | 150 |
| D160-U160 | 7.0 | Effective | 160 | 7.0 | Effective | 160 |
| D170-U170 | 7.0 | Effective | 170 | 7.0 | Effective | 170 |
| Dπ-Uπ-R5 | 5.0 | Noneffective | 180 | 5.0 | Noneffective | 180 |
| Dπ-Uπ-R12 | 12.0 | Noneffective | 180 | 12.0 | Noneffective | 180 |
| Dπ-Uπ-R15 | 15.0 | Noneffective | 180 | 15.0 | Noneffective | 180 |
| Dπ-U90-R5 | 5.0 | Noneffective | 180 | 5.0 | Effective | 90 |
| Dπ-U90-R12 | 12.0 | Noneffective | 180 | 12.0 | Effective | 90 |
| Dπ-U90-R15 | 15.0 | Noneffective | 180 | 15.0 | Effective | 90 |
| D90-Uπ-R5 | 5.0 | Effective | 90 | 5.0 | Noneffective | 180 |
| D90-Uπ-R12 | 12.0 | Effective | 90 | 12.0 | Noneffective | 180 |
| D90-Uπ-R15 | 15.0 | Effective | 90 | 15.0 | Noneffective | 180 |
| D90-U90-R5 | 5.0 | Effective | 90 | 5.0 | Effective | 90 |
| D90-U90-R12 | 12.0 | Effective | 90 | 12.0 | Effective | 90 |
| D90-U90-R15 | 15.0 | Effective | 90 | 15.0 | Effective | 90 |