Date: Sun Jul 12 11:33:21 2020 Errors in Heat of Formation

Errors in Calculated Heats of Interaction for the D3H4 Ionic Set (Kcal/mol) for D3H4 Ionic set

(Home Accuracy Manual)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6-D3H4X

PM6

PM6-DH2X

PM6-DH+

C3NH8O2 acetate ... methylamine

-11.46

-0.34

-0.63

-0.63

2.58

-1.00

-0.70

C2H5O3 acetate ... water

-21.06

0.26

-0.79

-0.79

2.05

-4.07

-1.11

C3H7O3 acetate ... methanol

-19.75

2.87

0.71

0.71

6.19

0.01

2.60

C2N2H11 methylammonium ... methylamine

-28.56

2.78

-0.53

-0.53

6.82

3.98

2.30

CNH8O methylammonium ... water

-18.51

1.73

0.44

0.44

4.40

3.57

2.66

C2NH8O methylammonium ... formaldehyde

-19.10

0.45

-1.39

-1.39

2.86

0.51

0.12

C2NH10O methylammonium ... methanol

-21.23

3.40

1.64

1.64

5.90

3.31

3.62

C4N3H10 imidazolium ... methylamine

-25.98

1.94

3.44

3.44

6.39

3.16

2.95

C3N2H7O imidazolium ... water

-16.48

1.81

2.62

2.62

4.31

3.25

3.05

C4N2H7O imidazolium ... formaldehyde

-16.41

-0.13

0.50

0.50

2.51

-0.34

0.50

C4N2H9O imidazolium ... methanol

-18.91

3.12

3.74

3.74

5.73

2.79

4.05

C2N4H11 guanidinium ... methylamine

-20.20

-0.40

1.26

1.26

4.83

1.11

1.06

CN3H8O guanidinium ... water

-17.47

-0.53

0.80

0.80

3.35

1.33

0.04

C2N3H8O guanidinium ... formaldehyde

-18.09

-1.63

-0.72

-0.72

1.95

-2.04

-1.13

C2N3H10O guanidinium ... methanol

-19.79

0.18

1.03

1.03

3.97

-1.07

0.16