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

Errors in Calculated Heats of Interaction for the X40 Set (Kcal/mol) for X40 set

(Home Accuracy Manual)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6-D3H4X

PM6

PM6-DH2X

PM6-DH+

CH4F2 01 Methane - F2

-0.48

0.68

0.56

0.56

0.87

0.72

0.72

CH4Cl2 02 Methane - Cl2

-1.00

-0.72

-0.38

-0.38

0.02

-0.23

-0.23

CH4Br2 03 Methane - Br2

-1.27

0.50

-0.87

-0.87

-0.53

-0.77

-0.77

CH4I2 04 Methane - I2

-1.53

1.01

-0.59

-0.59

-0.29

-0.56

-0.56

C2H7F 05 Fluoromethane - methane

-0.58

0.14

-0.24

-0.24

0.48

0.06

0.06

C2H7Cl 06 Chloromethane - methane

-0.85

-0.40

-0.39

-0.39

0.50

-0.05

-0.05

C2H5F3 07 Trifluoromethane - methane

-0.35

-0.17

-0.39

-0.39

0.36

-0.27

-0.27

C2H5Cl3 08 Trichloromethane - methane

-1.08

-1.73

-0.70

-0.70

0.54

-0.49

-0.49

C2H6F2 09 Fluoromethane dimer

-1.17

0.58

0.64

0.64

1.09

0.87

0.87

C2H6Cl2 10 Chloromethane dimer

-1.12

-1.03

-0.33

-0.33

0.14

-0.17

-0.17

C12H9F3 11 Trifluorobenzene - benzene

-4.89

-0.55

0.90

0.90

4.15

0.01

0.01

C12H6F6 12 Hexafluorobenzene - benzene

-6.55

-0.13

1.58

1.58

5.11

0.42

0.42

C2H5ClO 13 Chloromethane - formaldehyde

-1.03

-0.33

0.25

0.30

0.53

0.25

0.19

C2H5BrO 14 Bromomethane - formaldehyde

-1.56

0.89

-0.58

0.03

-0.36

0.31

-0.66

C2H5IO 15 Iodomethane - formaldehyde

-2.56

4.86

-0.27

0.40

-0.08

0.62

-0.37

C2H2ClOF3 16 Trifluorochloromethane - formaldehyde

-2.01

-0.32

-0.15

0.30

0.14

0.45

-0.18

C2H2BrOF3 17 Trifluorobromomethane - formaldehyde

-2.77

0.75

-1.19

0.07

-0.94

0.59

-1.24

C2H2IOF3 18 Trifluoroiodomethane - formaldehyde

-4.14

7.13

-1.78

-0.08

-1.57

0.41

-1.86

C9H11ClO 19 Chlorobenzenezene - acetone

-1.31

-0.67

-0.11

0.04

0.61

0.12

-0.10

C9H11BrO 20 Bromobenzenezene - acetone

-2.22

0.65

-1.19

-0.31

-0.50

0.09

-1.24

C9H11IO 21 Iodobenzenezene - acetone

-3.76

6.51

-0.77

0.37

-0.16

0.69

-0.91

C9NH14Cl 22 Chlorobenzenezene - trimethylamine

-2.35

-0.90

0.67

0.73

1.69

0.65

0.59

C9NH14Br 23 Bromobenzenezene - trimethylamine

-4.00

-0.24

-6.68

0.08

-5.57

0.22

-6.73

C9NH14I 24 Iodobenzenezene - trimethylamine

-6.72

6.26

0.00

0.98

1.06

0.66

0.00

C7H9SBr 25 Bromobenzenezene - methanethiol

-2.47

0.63

1.78

1.78

2.29

1.62

1.62

C7H9SI 26 Iodobenzenezene - methanethiol

-3.80

1.65

-0.60

0.70

-0.12

-0.76

-0.76

C7H9Br 27 Bromomethane - benzene

-1.96

-0.47

-0.67

-0.67

0.35

-1.10

-1.10

C7H9I 28 Iodomethane - benzene

-3.11

0.85

-0.39

-0.39

0.59

-1.01

-1.01

C7H6BrF3 29 Trifluorobromomethane - benzene

-3.12

-0.08

-0.53

-0.53

0.44

-1.02

-1.02

C7H6IF3 30 Trifluoroiodomethane - benzene

-4.48

1.64

-0.55

-0.55

0.36

-1.18

-1.18

CH3O2F3 31 Trifluoromethanol - water

-9.60

0.26

1.01

1.01

3.41

1.92

0.21

CH3Cl3O2 32 Trichloromethanol - water

-10.81

-0.59

1.09

1.10

3.73

2.04

0.22

CH5OF 33 HF - methanol

-9.74

7.03

6.03

6.03

6.16

5.95

5.95

CH5ClO 34 HCl - methanol

-6.44

0.79

0.36

0.50

0.72

0.55

0.34

CH5BrO 35 HBr - methanol

-5.60

1.18

-0.28

0.09

0.13

0.33

-0.30

CH5IO 36 HI - methanol

-4.11

-0.65

-1.07

-0.98

-0.59

-0.91

-1.08

CNH6F 37 HF - methylamine

-15.04

11.62

12.11

12.11

11.97

11.73

11.73

CNH6Cl 38 HCl - methylamine

-12.69

1.85

4.33

4.43

4.41

4.04

3.94

C2H7OF 39 methanol - fluoromethane

-3.54

5.55

4.29

4.29

4.75

4.42

4.42

C2H7ClO 40 methanol - chloromethane

-3.66

1.21

1.17

1.21

1.70

1.36

1.28