. Author manuscript; available in PMC: 2018 Oct 31.

Published in final edited form as: J Chem Theory Comput. 2016 Sep 6;12(10):4934–4946. doi: 10.1021/acs.jctc.6b00663

Table 1.

Root Mean Squared Errors (kcal/mol) of Training and Testing Sets for S_N2 Reaction with Q² Values (in Parentheses)^b

	training set	testing set
20^a	1.15	1.16 (0.717)
30	1.13	1.17 (0.714)
40	1.12	1.18 (0.713)
60	1.11	1.14 (0.728)
80	1.09	1.15 (0.727)

Number of configurations selected from each window for training. For the S_N2 reaction the total number of samplings in the training set is the product of 19 and this number.

Ab initio QM/MM potential energies for the S_N2 reaction are predicted with QM/MM-NN. Five training sets with different sizes and one testing set are used.