. Author manuscript; available in PMC: 2021 Nov 10.

Published in final edited form as: J Chem Theory Comput. 2021 Oct 5;17(11):7085–7095. doi: 10.1021/acs.jctc.1c00664

Table 1.

Breakdown of the class specific unsigned average relative error on the training set computed using the optimized LJ parameters. The 2^nd column contains the number of molecules used during training in each class, the 3^rd column contains the error on the computed molecular volume, and the 4^th column contains the error on the computed heat of vaporization (HVAP).

Class	Number of Molecules	%Volume Error Final	%HVAP Error Final
Alkanes	30	2.32	3.31
Alkenes	25	1.41	2.29
Alkynes	5	0.95	2.29
Aromatics	29	0.93	2.81
Alcohols	33	1.40	4.87
Ketones	23	3.51	2.77
Ethers	31	3.45	5.40
Acids/Esters	57	3.74	4.45
Amides/Amines/Nitros	79	2.14	5.88
Sulfurs	14	1.29	3.41
Phosphorus	2	1.526	8.467
Halogens	51	1.66	4.72