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

Errors in Calculated Heats of Interaction for the S12L Set (Kcal/mol) for S12L set

(Home Accuracy Manual)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6-D3H4X

PM6

PM6-DH2X

PM6-DH+

C54N4H34 2a TCNA tweezer

-29.90

-12.73

-3.18

-3.18

17.04

-5.81

-5.81

C50N2H34 2b DCB tweezer

-20.50

-8.50

-0.42

-0.42

13.76

-2.87

-2.87

C55N5H47O19 3a TNF pincer

-24.30

-23.18

-12.34

-12.34

15.51

-15.30

-16.23

C48N5H44ClO15 3b NDB pincer

-20.40

-16.60

-9.11

-9.10

10.57

-12.00

-11.73

C120H28 4a C60 catcher

-27.50

-32.59

-2.71

-2.71

24.26

-13.24

-13.24

C130H28 4b C70 catcher

-28.70

-36.62

-4.57

-4.57

24.69

-15.40

-15.40

C62N8H68O6 5a GLH mcyle

-34.80

-11.04

-6.85

-6.85

13.07

-7.69

-5.22

C64N6H66O6 5b BQ mcyle

-21.30

-15.05

-10.26

-10.26

6.55

-10.85

-10.43

C40N25H48O12 6a BuNH4 CB6

-77.40

-37.90

-28.52

-28.52

0.47

-15.78

-15.79

C39N25H46O12 6b PrNH4 CB6

-77.00

-35.99

-25.44

-25.44

0.56

-13.47

-13.35

FeC60N30H72O147a FECP CB7

-131.50

-42.08

-14.52

-14.52

17.63

-9.48

-9.48

C52N28H58O15 7b ADOH CB7

-22.60

-11.40

-10.66

-10.66

16.25

-6.17

-6.18