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. 2017 May 17;8(7):5137–5152. doi: 10.1039/c7sc01247k

Table 4. Test set RMSEs for Inline graphic in kcal per mol per HFX separated by metal and oxidation state along with minimum and maximum unsigned test errors (UE). The number of test cases is indicated in parentheses.

Species RMSE Min. UE Max. UE
Cr(ii) 21 (14) 4 45
Cr(iii) 17 (8) 2 37
Mn(ii) 24 (6) 3 40
Mn(iii) 38 (8) 4 92
Fe(ii) 18 (9) 2 41
Fe(iii) 15 (12) <1 32
Co(ii) 17 (8) <1 26
Co(iii) 20 (8) <1 46
Ni(ii) 9 (4) 1 15