Table 2. Calculated Synergy Factors (at 298.15 K, 1 atm) of the Mixed Base Clusters at the DLPNO-CCSD(T0)/aug-cc-pVTZ//ωB97X-D/6-31++G(d,p) Level of Theory Using the Quasi-Harmonic Approximation.
(SA)1 | (SA)2 | |
---|---|---|
ΓA,MA | 0.2 | –0.6 |
ΓA,DMA | –1.1 | 0.8 |
ΓA,TMA | –1.1 | 2.0 |
ΓA,EDA | 0.2 | 0.7 |
ΓMA,DMA | –1.4 | –0.4 |
ΓMA,TMA | –0.4 | 0.9 |
ΓMA,EDA | 0.1 | 0.1 |
ΓDMA,TMA | 0.3 | 0.5 |
ΓDMA,EDA | –1.8 | –0.6 |
ΓTMA,EDA | 0.7 | –1.1 |