Table 1.

Comparison of explicit and implicit solvent models for GCC.

	Explicit Models	Implicit Models
Features	All solvent molecules are explicitly represented.	Representation of solvent as a continuum.
Advantages	Realistic physical system description. Detailed interaction modeling is provided. High accuracy of calculation. Full details on the molecular geometry.	Simple. Low computational costs No explicit solvent atoms. High level of theory is possible due to low computational costs.
Disadvantages	Expensive for computation. Long iterative cycle required to equilibrate solvent to solute. Often solvent and solute are not polarizable. Large fluctuations in calculation results due to use of small system size.	Ignoring of specific short-range effects. Less accurate. Need to define an artificial boundary between the solute and solvent. No “good” model for treating short-range effects (dispersion and cavity).