Table 1. Number (and Percentage) of Molecules with Large Deviations from the Experimental Results.
| deviation [kcal/mol] | >2.0 | >3.0 | >4.0 | >6.0 |
|---|---|---|---|---|
| CGenFF | 85 (14%) | 41 (7%) | 20 (3%) | 7 (1%) |
| GAFF23 | 62 (10%) | 26 (4%) | 13 (2%) | 4 (0.5 %) |
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