DFT data, Salting-out effect of quaternary alkylammonium cations on protein solubility derived from the excluded-volume and hydrophobicity of cations

Description

DFT data for this study was calculated using the Becke three-parameter Lee–Yang–Parr (B3LYP) functional implemented in the Gaussian 16 Program package.

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In the calculations, we applied the standard split-valence triple ζ basis sets augmented by the polarization d,p and diffusion orbitals 6-311++G(d,p). The polarized continuum model (PCM) was employed for the solvent contribution to the standard Gibbs free energies under the default settings of Gaussian 16. The internal energies were converted to standard Gibbs energies at 298.15 K using the zero-point energies, thermal correction, and entropy.

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