Predicting the stability of aprotic solvents in Li-air batteries: pKa calculations of aliphatic C-H acids in dimethyl sulfoxide

► The performance of 24 methods for pKa calculations of C-H acids in DMSO is reported. ► MP2/CBS + δCCSD(T) combined with the SVPE solvation model achieves the best accuracy. ► DFT methods require an empirical correction factor to bring the rms deviation <1 pKa. ► pKa calculations provide a means of screening for stable solvents in Li-air batteries. ► Stable forms toward proton abstraction by O2- include ethers, amides, and sulfoxides.