Table 6. Comparison of Average Dipole Moments (in Debye) of Ammonia [AMM] and Methylamine [MTA] End States in Aqueous Solution Using Different Treatments of Dummy Atoms with the Corresponding Solutes without Dummy atoms.
| with dummy atoms | solute without dummy atoms | |
|---|---|---|
| ETH2MTA-1a | 2.03 ± 0.00 | 2.04 ± 0.00 |
| ETH2MTA-2b | 1.97 ± 0.00 | 2.04 ± 0.00 |
| MET2AMM-1a | 2.32 ± 0.01 | 2.33 ± 0.00 |
| MET2AMM-2c | 2.23 ± 0.00 | 2.33 ± 0.00 |
| MET2AMM-3b | 2.11 ± 0.00 | 2.33 ± 0.00 |
| ETH2AMM-1a | 2.32 ± 0.00 | 2.33 ± 0.00 |
| ETH2AMM-2c | 2.23 ± 0.00 | 2.33 ± 0.00 |
| ETH2AMM-3b | 2.16 ± 0.00 | 2.33 ± 0.00 |
a
Best practice.
b
Naive approach, see main text.
c
All dummy angles of the triple junction adjusted to fit the physical equilibrium angle without weakening the force constant.