Table 1 Mean Absolute Errors (MAEs) in kcal ⋅ mol−1 calculated by CASSCF, CASPT2, tBLYP, tB3LYP, and tB4LYP methods for the MGDBE9, TMDBE8, and SFAEE11 sets

From: A cross-entropy corrected hybrid multiconfiguration pair-density functional theory for complex molecular systems

 

MGDBE9

TMDBE8

SFAEE11

Overall

CASSCF

21.3

43.9

6.7

21.8

 

(37.6, 3SO)

(120.8, Fe2)

(11.0, O+)

 

CASPT2

4.9

11.6

2.8

5.9

 

(9.3, 1SiO)

(37.1, Fe2)

(9.2, Co)

 

tBLYP

8.6

12.8

7.1

8.9

 

(13.0, 1SiO)

(23.0, Cr2)

(16.3, O)

 

tB3LYP

8.3

12.0

5.5

8.2

 

(11.4, 3SO)

(25.5, Cr2)

(12.4, O)

 

tB4LYP

2.7

7.6

5.4

5.2

 

(5.6, B2)

(11.1, Cr2)

(11.7, O)

 
  1. The molecules (or atoms) that lead to the maximum absolute errors (MAXs) are given in parentheses. Overall denotes the MAE of all three sets.
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