Table 1. Calculated Binding Free Energies (at 298.15 K, 1 atm) of the Studied Clusters at the DLPNO-CCSD(T0)/aug-cc-pVTZ//ωB97X-D/6-31++G(d,p) Level of Theory Using the Quasi-Harmonic Approximationa.
| classification | (acid)0 | (SA)1 | (SA)2 | |
|---|---|---|---|---|
| (base)0 | –5.5 | |||
| (A)1 | w | –5.6 | –19.4 | |
| (MA)1 | m | –7.2 | –24.4 | |
| (DMA)1 | s | –11.5 | –29.4 | |
| (TMA)1 | s | –12.6 | –27.9 | |
| (EDA)1 | s | –10.4 | –28.1 | |
| (A)2 | w,w | 3.7 | –9.7 | –27.0 |
| (MA)2 | m,m | 6.1 | –10.7 | –36.6 |
| (DMA)2 | s,s | 5.7 | –14.9 | –44.0 |
| (TMA)2 | s,s | 6.7 | –15.3 | –41.5 |
| (EDA)2 | s,s | 5.5 | –16.3 | –41.8 |
| (A)1(MA)1 | w,m | 5.4 | –10.0 | –32.4 |
| (A)1(DMA)1 | w,s | 5.1 | –13.4 | –34.7 |
| (A)1(TMA)1 | w,s | 4.1 | –13.6 | –32.3 |
| (A)1(EDA)1 | w,s | 5.1 | –12.8 | –33.7 |
| (MA)1(DMA)1 | m,s | 5.5 | –14.2 | –40.6 |
| (MA)1(TMA)1 | m,s | 5.1 | –13.4 | –38.1 |
| (MA)1(EDA)1 | m,s | 5.7 | –13.4 | –39.1 |
| (DMA)1(TMA)1 | s,s | 5.4 | –14.8 | –42.3 |
| (DMA)1(EDA)1 | s,s | 5.7 | –17.4 | –43.4 |
| (TMA)1(EDA)1 | s,s | 5.7 | –15.1 | –42.7 |
a
The classifications refer to the base strength of the constituents: weak (w), medium (m), and strong (s).