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REGs with the largest absolute magnitude calculated for energy barrier 1 (R ≤ 1.95 Å)
| Energy terms | REG | Pearson corr. coeff. |
|---|---|---|
| E_Intra_o4 | 2.1 | 0.98 |
| Vcl_Pair_o1_o4 | 2.0 | 0.91 |
| Vxc_Pair_o1_h3 | 1.7 | 0.96 |
| Vcl_Pair_h3_h6 | 1.3 | 0.96 |
| Vcl_Pair_h3_h5 | 1.3 | 0.96 |
| … | … | … |
| Vcl_Pair_o1_h5 | −1.0 | −0.93 |
| Vcl_Pair_o1_h6 | −1.0 | −0.93 |
| Vxc_Pair_h3_o4 | −1.5 | −0.98 |
| Vcl_Pair_h3_o4 | −3.0 | −0.95 |
