Table 4 Mean Absolute Errors (MAEs) in kcal ⋅ mol−1 calculated by CASSCF, CASPT2, tBLYP, tB3LYP, and tB4LYP methods for the DIPCS10, G21IP, G21EA, TAUT15, ISO34, ACONF, BHDIV10, PX13, and BHROT27 subsets of the GMTKN55 database

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

 

CASSCF

CASPT2

tBLYP

tB3LYP

tB4LYP

Basic properties and relative energies

 DIPCS10

31.43

6.50

11.45

9.44

4.30

 G21IP

16.25

4.21

4.47

3.93

2.91

 G21EA

20.37

4.01

2.88

3.06

2.70

 TAUT15

7.13

1.35

3.12

1.26

1.15

 Total

18.80

4.02

5.48

4.42

2.77

Reaction and interaction energies

 ISO34

8.74

1.45

3.50

2.63

2.21

 ACONF

2.43

0.81

1.32

0.84

0.77

 BHDIV10

16.80

2.60

4.88

4.10

3.59

 PX13

19.94

2.98

4.18

2.52

2.22

 BHROT27

4.84

0.87

2.02

1.13

1.05

 Total

10.55

1.74

3.18

2.24

1.97

 Overall

14.21

2.75

4.20

3.21

2.32

  1. Overall denotes the MAE of all the subsets.
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