. 2023 Jun 8;19(12):3509–3525. doi: 10.1021/acs.jctc.3c00279

Table 2. Number of S_N2 Reactions N_{S_N2}, Conformations N_conf, Atoms in total N_atom^total, and Elements N_elem for the Different Reference Data Sets A, B, and C^a.

Reference data set	A	B	C
N_{S_N2}	10	42	42
N_conf	2026	8600	21151
N_atom^total	22983	100117	190065
N_elem	4	10	10
E_range^ref/meV atom^–1	1715.3	1855.0	2018.0
E_std^ref/meV atom^–1	382.6	373.8	391.5
F_α,n,range^ref/meV Å^–1	29883	29984	29998
F_α,n,std^ref/meV Å^–1	1098	1066	1706

Additionally, the energy range E_range^ref and standard deviation E_std and the atomic force component range F_α,n,range^ref and standard deviation F_α,n,std are provided.

Table 2. Number of SN2 Reactions NSN2, Conformations Nconf, Atoms in total Natomtotal, and Elements Nelem for the Different Reference Data Sets A, B, and Ca.

Table 2. Number of S_N2 Reactions N_{S_N2}, Conformations N_conf, Atoms in total N_atom^total, and Elements N_elem for the Different Reference Data Sets A, B, and C^a.