. 2021 May 19;12(20):4902–4909. doi: 10.1021/acs.jpclett.1c01142

Table 1. Indicated RMS Errors of the ΔV_CC–LL PESs Using Training Sets of Different Sizes (N)^a.

	N = 1935	N = 1075	N = 717	N = 430	V_LL
training RMS	99.6	94.7	98.8	79.3
testing RMS	107.5	113.7	123.0	155.9
barrier height	1218	1217	1219	1219	745
RMS (GM Geom)	0.0081	0.0076	0.0078	0.0070	0.0115
RMS (TS(H) SP geom)	0.0041	0.0041	0.0041	0.0036	0.0026
MAE (GM freq)	12.2	12.1	13.3	13.7	17.3
MAE (TS(H) SP freq)	24.7	24.8	26.2	25.9	35.6

Training and testing RMSs refer to energies, the barrier height is for symmetric H-transfer, and the RMS errors in internuclear distances are given for the global minimum (GM) and H-atom transfer saddle point (TS(H)-SP). The mean absolute errors (MAE) are given for harmonic frequencies relative to benchmark LCCSD(T) results. Energies and frequencies are in cm^–1, and distances are in angstroms.

Table 1. Indicated RMS Errors of the ΔVCC–LL PESs Using Training Sets of Different Sizes (N)a.

Table 1. Indicated RMS Errors of the ΔV_CC–LL PESs Using Training Sets of Different Sizes (N)^a.