Hello Dears
I am computing solvation energies of Li+ ion (Li+ interaction with benzoquinone in Li-ion battery). I am using SMD model and want to use solvent=ethylenecarbonate but in Gaussian solvent menu list this solvent is not available so how I use this solvent instead of default solvents (listed in solvent menu)?
See: https://www.researchgate.net/post/How_do_we_specify_the_dielectric_constant_of_a_solvent_not_listed_in_the_Gaussian_2009_program
In order to specify a solvent not included in this set, it is generally only necessary to specify the value of its dielectric constant ε using additional input to the SCRF keyword.
http://gaussian.com/smdtip/
Experimental data for relative permittivity ("dielectric constant" is obsolete according to IUPAC) may be found in J Phys Chem 1972, 76, 2892-2900. Note that ethylene carbonate is solid at 25°C, and above melting point (> 35°C) the permittivity decreases rapidly.
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