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. 2021 Mar 12;6(11):7804–7814. doi: 10.1021/acsomega.1c00306

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