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. 2022 Apr 20;7(17):15206–15214. doi: 10.1021/acsomega.2c01396

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