Table 3. Calculated Acid Synergy Factors (at 298.15 K, 1 atm) at the DLPNO-CCSD(T0)/aug-cc-pVTZ//ωB97X-D/6-31++G(d,p) Level of Theory Using the Quasi-harmonic Approximation.
| acid synergy | ΓSA,MSA |
|---|---|
| (A)2 | 0.1 |
| (MA)2 | 0.3 |
| (DMA)2 | –1.5 |
| (TMA)2 | 1.7 |
| (EDA)2 | –1.0 |
| (A)1(MA)1 | 0.1 |
| (A)1(DMA)1 | –1.2 |
| (A)1(TMA)1 | –1.9 |
| (A)1(EDA)1 | –1.7 |
| (MA)1(DMA)1 | –1.2 |
| (MA)1(TMA)1 | –2.5 |
| (MA)1(EDA)1 | –1.1 |
| (DMA)1(TMA)1 | –2.0 |
| (DMA)1(EDA)1 | –1.3 |
| (TMA)1(EDA)1 | 0.6 |