Table 1.
Solvents and solutes included in IonSolvR (repository acronyms are provided in parentheses).
| 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) |
|||
The repository includes up to 6 simulation sizes for each combination of solvent and solute.