Date: Sun Jul 12 11:33:20 2020 Errors in Heat of Formation

Errors in Calculated Heats of Interaction for the L7 Set (Kcal/mol) for L7 set

(Home Accuracy Manual)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6-D3H4X

PM6

PM6-DH2X

PM6-DH+

C59N5H23 1 Circumcoronene adenine

-17.99

-2.75

2.62

2.62

14.62

10.93

10.93

C63N8H28O2 2 Circumcoronene GC base pair

-31.29

-17.12

-10.33

-10.33

7.93

9.51

9.51

C48H24 3 Coronene dimer

-23.22

-5.01

6.27

6.27

22.57

18.04

18.04

C18N16H20O4 4 GCGC base pair stack

-15.48

-10.55

-3.94

-3.94

8.94

5.64

5.64

C15N15H15O3 5 Guanine trimer

-2.10

-4.82

-1.14

-1.14

3.79

2.51

2.51

C36H76 6 Octadecane dimer

-12.96

-2.01

2.60

2.60

11.78

9.32

9.32

C33N6H42O6 7 Phenylalanine residues trimer

-25.99

-2.87

0.49

0.49

8.71

7.88

7.88