Table 1 Solvents and solutes included in IonSolvR (repository acronyms are provided in parentheses).
From: A quantum chemical molecular dynamics repository of solvated ions
Solvents | Solutes | ||||||
|---|---|---|---|---|---|---|---|
Water (water) | 1,2-dichloroethane (EDC) | Ethanol (EtOH) | CH3COO− (acetate) | F− (F) | I3- (I3) | Na+ (Na) | NO2− (NO2) |
2-propanol (2PrOH) | Acetonitrile (MeCN) | Formamide (FA) | Br− (Br) | HCOO− (formate) | K+ (K) | NaBr (NaBr) | NO3− (NO3) |
Acetone (ACE) | Methanol (MeOH) | Glycerol (glycerol) | C3H7COO- (butanoate) | C(NH2)3+ (guanidinium) | KBr (KBr) | NaCl (NaCl) | O2− (O) |
Benzyl alcohol (benzyl_alcohol) | Ammonia (NH3) | Hexane (hexane) | Ca2+ (Ca) | H+ (H + ) | KCl (KCl) | NaF (NaF) | OCN− (OCN) |
Butanol (BuOH) | N-methylacetamide (NMA) | Hexamethylphosphoramide (HMPT) | CCl3COO− (CCl3COO) | H− (H) | KF (KF) | NaI (NaI) | OH− (OH) |
Diethylether (DEE) | N-methylformamide (NMF) | 1-propanol (PrOH) | CF2ClCOO− (CF2ClCOO) | H2PO4− (H2PO4) | KI (KI) | N(C2H5)4+ (N2CH5_4) | C4H9COO− (pentanoate) |
Dimethylacetamide (DMA) | N-methyl-2-pyrrolidinone (NMPy) | Pyridine (Py) | CF3COO− (CF3COO) | H3O+ (H3O) | Mg2+ (Mg) | N(C3H7)4+ (NC3H7_4) | PO43− (PO4) |
Dimethylformamide (DMF) | Propylene carbonate (PC) | Trifluoroethanol (TFE) | Cl− (Cl) | HCO3− (HCO3) | MgCl2 (MgCl2) | N(C4H9)4+ (NC4H9_4) | C2H5COO− (propionate) |
Dimethylsulfoxide (DMSO) | Nitrobenzene (PhNO2) | Toluene (TOL) | ClO4− (ClO4) | HPO42− (HPO4) | MgO (MgO) | N(CH3)4+ (NCH3_4) | SO42− (SO4) |
Ethylene glycol (EG) | CO32− (CO3) | HSO4− (HSO4) | MgSO4 (MgSO4) | NCS− (NCS) | TFSI (bistriflamide) | ||
CN− (cyanide) | I− (I) | N3− (N3) | NH4+ (NH4) | Zn2+ (Zn) | |||
