. Author manuscript; available in PMC: 2018 May 2.

Published in final edited form as: J Chem Theory Comput. 2017 Sep 1;13(9):4492–4503. doi: 10.1021/acs.jctc.7b00521

Table 1.

The electrostatic potential energy (E_ESP) for methanol monomer from MP2 calculations using different basis sets and from the corresponding fitted multipole parameters, with the corresponding root mean square deviation and relative error.

Basis	ESP from MP2 (kcal/mol)	ESP from fitted multipole (kcal/mol)	RMSD (kcal/mol)	Relative Error (%)

6-31G(d, p)	4.878	4.865	0.165	0.267
6-31+G*	5.675	5.649	0.172	0.458
6-31G*	5.059	5.046	0.170	0.257
6-311G(d, p)	5.947	5.935	0.172	0.202
6-311G(2df, 2pd)	4.462	4.447	0.154	0.336
6-311G*	5.187	5.172	0.156	0.289
6-311+G*	5.648	5.626	0.167	0.390
6-311++G**	5.307	5.282	0.165	0.471
6-311+G**	5.309	5.285	0.166	0.452
Aug-CC-pvDz	4.758	4.729	0.177	0.609
Aug-CC-pvTz	4.748	4.723	0.165	0.527
Aug-CC-pvQz	4.745	4.720	0.165	0.527