. 2020 Nov 9;60(12):6135–6146. doi: 10.1021/acs.jcim.0c01041

Table 1. Data Benchmarks and Their Associated MAE (in Atomic Units, Except for μ, in D) and r² Scores.

property	q_M		μ		gap		α
benchmark	MAE	r²	MAE	r²	MAE	r²	MAE	r²
1 (B2PLYP-D3)	0.12	0.99	0.53	0.98	0.124	0.69
2 (DFT-Opt)	0.05	0.99	0.56	0.94	0.007	0.92
3 (DFT-α)							19.8	0.81

Table 1. Data Benchmarks and Their Associated MAE (in Atomic Units, Except for μ, in D) and r2 Scores.