Because your species is not a common one, we will use Lydersen's method of building a molecule that has all the moities we need and then we'll calculate what we need in order to find the Lennard Jones parameters. Use the table below to construct your molecule. As an example, for CH3CH2CH3 you would enter a 2 into the CH3 moity selection box and a 1 into the CH2 box. Then you would submit your structure and it would calculate sigma and e/k directly for you. Note: you must have the temperature already selected before doing this step!


Select your moities from the table below:


Moity Number of this moity in structureMoity Number of this moity in structure
-CH3
-CH2-
-CH-
-C-
-C=C-
-C-
-NH2
-NH-
-NH- in ring
-NH2 on a ring
-N-
-OH
-O-
-O- in a ring
-SH
-S-
-S- in a ring
=S
-F on a ring
-Cl on a ring
-Br on a ring
-I on a ring

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