List of Available Solvents for xTB

By default, quantum-chemical calculations are performed in vacuum. If the name of a solvent is provided, the implicit solvation model will be used in the calculation. The xTB interface uses the ALPB (analytical linearized Poisson-Boltzmann) method for implicit solvation. The reference academic publication can be found here.

ALPB has been parametrized for the following solvents:

• "Vacuum"
• "Acetone"
• "Acetonitrile"
• "Aniline"
• "Benzaldehyde"
• "Benzene"
• "Dioxane"
• "Ethylacetate"
• "Furane"
• "Hexadecane"
• "Nitromethane"
• "Octanol"
• "Octanol (wet)"
• "Phenol"
• "Dichlormethane"
• "Chloroform"
• "CS2"
• "DMSO"
• "Ether"
• "Water"
• "Methanol"
• "THF"
• "Toluene"
• "DMF"
• "Ethanol"
• "Hexane"

The solvent names as given in quotation marks can be provided in the solvent argument of the xTB/CREST wrapper functions implemented in HQS Molecules.