. Author manuscript; available in PMC: 2021 Oct 22.

Published in final edited form as: J Chem Inf Model. 2021 Feb 3;61(2):856–868. doi: 10.1021/acs.jcim.0c01384

Table 2.

RMSD between QM and PFF/RESP Optimized Fragments

fragment no.	fragment name	highest level of theory	RMSD
1	methylphosphate	MP2/aug-cc-pVTZ	0.095
2	adenosine	B3LYP/6-311+G(2d,p)	0.327
3	dimethyldiphosphate	MP2/aug-cc-pVDZ	0.465
4	pantoic acid	MP2/aug-cc-pVDZ	0.281
5	beta-alanine	MP2/aug-cc-pVDZ	0.386
6	cysteamine	MP2/aug-cc-pVTZ	0.098
8	dimethylphosphate	MP2/aug-cc-pVTZ	0.113
-	acetyl-cysteamine	MP2/aug-cc-pVDZ	0.401
average			0.271