Date: Thu Mar 11 08:54:51 2021

Errors in Heat of Formation

Errors in Calculated Heats of Interaction (Kcal/mol) for All set

(Home Accuracy Manual)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6-D3H4X

PM6

PM6-DH2X

PM6-DH+

Ref.

N2H6 01 Ammonia dimer

-3.17

-1.18

-0.68

-0.68

0.87

-0.03

0.01

1

H4O2 02 Water dimer

-5.02

0.11

-0.08

-0.08

1.08

0.12

-1.45

1

C2H4O4 03 Formic acid dimer

-18.61

-0.01

0.01

0.01

7.47

-0.04

0.69

1

C2N2H6O2 04 Formamide dimer

-15.96

-0.67

-1.33

-1.33

3.41

0.10

-1.89

1

C8N4H8O4 05 Uracil HB

-20.47

1.45

1.54

1.54

7.15

-0.73

1.11

1

C10N3H11O 06 Pyridoxine - aminopyridine

-16.71

-1.21

0.03

0.03

6.73

0.36

-0.19

1

C10N7H11O2 07 Adenine - thymine WC

-16.37

-0.90

0.52

0.52

7.31

-0.08

-0.52

1

C2H8 08 Methane methane

-0.53

0.17

0.09

0.09

0.47

0.08

0.08

1

C4H8 09 Ethylene dimer

-1.51

0.44

0.18

0.18

1.11

0.45

0.45

1

C7H10 10 Benzene - methane

-1.50

-0.29

-0.15

-0.15

1.03

0.11

0.11

1

C12H12 11 Benzene dimer stack

-2.73

-1.46

-0.07

-0.07

2.86

-0.84

-0.84

1

C8N4H8 12 Pyrazine dimer

-4.42

-1.25

-0.42

-0.42

2.61

-0.92

-0.92

1

C8N4H8O4 13 Uracil dimer stack

-9.88

1.30

0.66

0.66

5.42

0.44

0.47

1

C14NH13 14 Indole - benzene stack

-5.22

-0.73

1.11

1.11

5.29

0.17

0.17

1

C10N7H11O2 15 Adenine - thymine stack

-12.23

0.86

1.09

1.09

7.29

0.54

0.54

1

C4H6 16 Ethylene - acetylene

-1.53

0.54

0.46

0.46

0.98

0.58

0.58

1

C6H8O 17 Benzene - water

-3.28

0.51

-0.11

-0.11

1.00

0.10

0.10

1

C6NH9 18 Benzene - ammonia

-2.35

-0.54

-0.34

-0.34

0.82

-0.19

-0.19

1

C7NH7 19 Benzene - HCN

-4.46

1.41

1.03

1.03

2.48

1.47

1.47

1

C12H12 20 Benzene dimer "T"

-2.74

-0.56

0.04

0.04

1.99

0.15

0.15

1

C14NH13 21 Indole - benzene T

-5.73

-0.25

0.81

0.81

3.33

0.80

0.80

1

C12H12O2 22 Phenol dimer

-7.05

0.79

-0.80

-0.80

3.67

-0.01

-0.01

1

H4O2 01 Water - Water

-4.92

0.04

-0.19

-0.19

1.01

0.04

-1.55

1

CH6O2 02 Water - Methanol

-5.59

0.56

-0.10

-0.10

1.36

-1.23

-1.36

1

CNH7O 03 Water - MeNH2

-6.91

0.10

-0.64

-0.64

2.86

0.62

-0.21

1

C3NH9O2 04 Water - Peptide

-8.10

0.46

-0.17

-0.17

1.82

0.08

-1.02

1

C2H8O2 05 MeOH - MeOH

-5.76

1.13

-0.68

-0.68

2.27

-0.51

-0.71

1

C2NH9O 06 MeOH - MeNH2

-7.55

1.51

0.56

0.56

4.46

1.83

0.91

1

C4NH11O2 07 MeOH - Peptide

-8.23

1.44

-0.20

-0.20

3.31

1.29

0.30

1

CH6O2 08 MeOH - Water

-5.01

0.72

-0.84

-0.84

1.82

0.75

-0.89

1

C2NH9O 09 MeNH2 - MeOH

-3.06

-1.52

-1.08

-1.08

0.77

-0.92

-2.09

1

C2N2H10 10 MeNH2 - MeNH2

-4.16

-1.22

-0.56

-0.56

2.32

0.85

-0.12

1

C4N2H12O 11 MeNH2 - Peptide

-5.42

-0.77

-1.06

-1.06

1.57

0.07

-0.23

1

CNH7O 12 MeNH2 - Water

-7.27

0.79

-0.24

-0.24

3.42

1.29

0.73

1

C4NH11O2 13 Peptide - MeOH

-6.19

-0.29

-0.30

-0.30

1.97

-0.20

0.16

1

C4N2H12O 14 Peptide - MeNH2

-7.45

-1.91

-0.03

-0.03

3.28

0.58

-0.05

1

C6N2H14O2 15 Peptide - Peptide

-8.63

-0.83

-0.18

-0.18

2.72

0.20

-0.68

1

C3NH9O2 16 Peptide - Water

-5.12

-0.99

-0.42

-0.42

1.28

0.31

-0.24

1

C8N4H8O4 17 Uracil - Uracil (BP)

-17.18

1.12

0.38

0.38

5.84

-1.71

-0.21

1

C5NH7O 18 Water - Pyridine

-6.86

0.73

-0.05

-0.05

3.73

2.34

0.47

1

C6NH9O 19 MeOH - Pyridine

-7.41

1.87

1.16

1.16

5.23

3.53

1.53

1

C4H8O4 20 AcOH - AcOH

-19.09

0.31

0.26

0.26

7.99

-0.20

1.13

1

C4N2H10O2 21 AnNH2 - AcNH2

-16.27

-0.42

-1.14

-1.14

3.89

0.18

-1.58

1

C6N2H8O4 22 AcOH - Uracil

-19.49

1.28

0.67

0.67

7.46

-0.50

1.20

1

C6N3H9O3 23 AcNH2 - Uracil

-19.19

0.28

-0.20

-0.20

5.14

-0.29

-0.64

1

C12H12 24 Benzene - Benzene (pi - pi)

-2.82

-1.55

0.31

0.31

2.86

-0.65

-0.65

1

C10N2H10 25 Pyridine - Pyridine (pi - pi)

-3.90

-1.36

0.15

0.15

2.87

-0.72

-0.72

1

C8N4H8O4 26 Uracil - Uracil (pi - pi)

-9.83

1.35

0.58

0.58

5.46

0.45

0.48

1

C11NH11 27 Benzene - Pyridine (pi - pi)

-3.44

-1.42

0.22

0.22

2.88

-0.68

-0.68

1

C10N2H10O2 28 Benzene - Uracil (pi - pi)

-5.71

0.20

0.47

0.47

4.08

-0.28

-0.28

1

C9N3H9O2 29 Pyridine - uracil (pi - pi)

-6.82

-0.03

0.02

0.02

3.58

-0.68

-0.68

1

C8H10 30 Benzene - Ethylene

-1.43

-0.69

0.06

0.06

1.55

-0.45

-0.45

1

C6N2H8O2 31 Uracil - Ethylene

-3.38

0.65

0.35

0.35

2.34

0.14

0.14

1

C6N2H6O2 32 Uracil - Ethyne

-3.74

1.40

0.97

0.97

2.66

0.85

0.85

1

C7NH9 33 Pyridine - Ethylene

-1.87

-0.43

0.06

0.06

1.63

-0.34

-0.34

1

C10H24 34 Pentane - Pentane

-3.78

-0.28

0.41

0.41

3.14

0.72

0.72

1

C10H24 35 Neopentane - Pentane

-2.61

-0.85

-0.01

-0.01

1.92

0.13

0.13

1

C10H24 36 Neopentane - Neopentane

-1.78

-0.99

-0.19

-0.19

1.23

-0.21

-0.21

1

C10H22 37 Cyclopentane - Neopentane

-2.40

-0.93

0.01

0.01

1.71

0.03

0.03

1

C10H20 38 Cyclopentane - Cyclopentane

-3.00

-0.43

0.72

0.72

2.61

0.67

0.67

1

C11H16 39 Benzene - Cyclopentane

-3.58

-0.62

0.25

0.25

3.04

0.56

0.56

1

C11H18 40 Benzene - Neopentane

-2.90

-0.99

-0.12

-0.12

2.19

0.19

0.19

1

C9N2H16O2 41 Uracil - Pentane

-4.85

-0.24

-0.74

-0.74

3.06

-0.11

-0.11

1

C9N2H14O2 42 Uracil - Cyclopentane

-4.14

-0.33

-0.38

-0.38

2.90

0.05

0.05

1

C9N2H16O2 43 Uracil - Neopentane

-3.71

0.13

-0.10

-0.10

2.66

0.30

0.30

1

C7H16 44 Ethylene - Pentane

-2.01

-0.13

0.09

0.09

1.55

0.28

0.28

1

C7H14 45 Ethyne - Pentane

-1.75

0.07

0.14

0.14

1.46

0.27

0.27

1

C8NH19O 46 Peptide - Pentane

-4.26

0.49

-0.04

-0.04

3.00

0.60

0.60

1

C12H12 47 Benzene - Benzene (TS)

-2.88

-0.33

0.09

0.09

2.07

0.22

0.22

1

C10N2H10 48 Pyridine - Pyridine (TS)

-3.54

0.20

0.27

0.27

2.31

0.53

0.53

1

C11NH11 49 Benzene - Pyridine (TS)

-3.33

-0.17

0.15

0.15

2.17

0.32

0.32

1

C8H8 50 Benzene - Ethyne (CH - pi)

-2.87

0.79

0.53

0.53

1.86

0.86

0.86

1

C4H4 51 Ethyne - Ethyne (TS)

-1.52

0.71

0.57

0.57

1.06

0.73

0.73

1

C8H10O2 52 Benzene - AcOH (OH - pi)

-4.36

0.91

0.49

0.49

2.76

0.64

0.64

1

C8NH11O 53 Benzene - AcNH2 (NH - pi)

-3.28

-0.41

-0.69

-0.69

0.90

-0.47

-0.47

1

C6H8O 54 Benzene - Water (OH - pi)

-4.19

1.38

0.72

0.72

1.87

0.96

0.96

1

C7H10O 55 Benzene - MeOH (OH - pi)

-4.71

1.37

0.99

0.99

2.80

1.25

1.25

1

C7NH11 56 Benzene - MeNH2 (NH - pi)

-3.23

-0.34

-0.05

-0.05

1.81

0.09

0.09

1

C9NH13O 57 Benzene - Peptide (NH - pi)

-5.28

-0.09

0.39

0.39

3.00

0.56

0.56

1

C10N2H10 58 Pyridine - Pyridine (CH - N)

-4.15

0.55

0.49

0.49

1.64

0.71

0.71

1

C2H4O 59 Ethyne - Water

-2.85

1.39

0.75

0.75

1.09

0.91

0.91

1

C4H6O2 60 Ethyne - AcOH (OH-pi)

-4.87

2.56

2.08

2.08

3.04

2.47

2.47

1

C7H16O2 61 Pentane - AcOH

-2.91

0.15

-0.58

-0.58

1.59

-0.23

-0.23

1

C7NH17O 62 Pentane - AcNH2

-3.53

0.08

-0.41

-0.41

1.99

-0.01

-0.01

1

C8H10O2 63 Benzene - AcOH

-3.80

-0.15

-0.53

-0.53

1.23

-0.30

-0.30

1

C5NH11O 64 Peptide - Ethylene

-3.00

0.63

0.10

0.10

1.74

0.47

0.47

1

C7NH7 65 Pyridine - Ethyne

-3.99

2.22

2.11

2.11

2.74

2.24

2.24

1

C6N2H10 66 MeNH2 - Pyridine

-3.97

-0.33

-0.61

-0.61

2.68

1.12

1.00

1

CH4F2 01 Methane - F2

-0.48

0.68

0.56

0.56

0.87

0.72

0.72

1

CH4Cl2 02 Methane - Cl2

-1.00

-0.72

-0.74

-0.74

0.02

-0.23

-0.23

1

CH4Br2 03 Methane - Br2

-1.27

0.50

-1.47

-1.47

-0.53

-0.77

-0.77

1

CH4I2 04 Methane - I2

-1.53

1.01

-1.29

-1.29

-0.29

-0.56

-0.56

1

C2H7F 05 Fluoromethane - methane

-0.58

0.14

-0.07

-0.07

0.48

0.06

0.06

1

C2H7Cl 06 Chloromethane - methane

-0.85

-0.40

-0.24

-0.24

0.50

-0.05

-0.05

1

C2H5F3 07 Trifluoromethane - methane

-0.35

-0.17

-0.17

-0.17

0.36

-0.27

-0.27

1

C2H5Cl3 08 Trichloromethane - methane

-1.08

-1.73

-0.44

-0.44

0.54

-0.49

-0.49

1

C2H6F2 09 Fluoromethane dimer

-1.17

0.58

0.63

0.63

1.09

0.87

0.87

1

C2H6Cl2 10 Chloromethane dimer

-1.12

-1.03

-0.56

-0.56

0.14

-0.17

-0.17

1

C2H5ClO 13 Chloromethane - formaldehyde

-1.03

-0.33

-0.21

-0.17

0.53

0.25

0.19

1

C2H5BrO 14 Bromomethane - formaldehyde

-1.56

0.89

-1.25

-0.64

-0.36

0.31

-0.66

1

C2H5IO 15 Iodomethane - formaldehyde

-2.56

4.86

-1.01

-0.34

-0.08

0.62

-0.37

1

C2H2ClOF3 16 Trifluorochloromethane - formaldehyde

-2.01

-0.32

-0.59

-0.13

0.14

0.45

-0.18

1

C2H2BrOF3 17 Trifluorobromomethane - formaldehyde

-2.77

0.75

-1.73

-0.46

-0.94

0.59

-1.24

1

C2H2IOF3 18 Trifluoroiodomethane - formaldehyde

-4.14

7.13

-2.39

-0.68

-1.57

0.41

-1.86

1

C9H11ClO 19 Chlorobenzenezene - acetone

-1.31

-0.67

-0.38

-0.23

0.61

0.12

-0.10

1

C9H11BrO 20 Bromobenzenezene - acetone

-2.22

0.65

-1.70

-0.83

-0.50

0.09

-1.24

1

C9H11IO 21 Iodobenzenezene - acetone

-3.76

6.51

-1.41

-0.27

-0.16

0.69

-0.91

1

C9NH14Cl 22 Chlorobenzenezene - trimethylamine

-2.35

-0.90

0.48

0.54

1.69

0.65

0.59

1

C9NH14Br 23 Bromobenzenezene - trimethylamine

-4.00

-0.24

-7.23

-0.47

-5.57

0.22

-6.73

1

C9NH14I 24 Iodobenzenezene - trimethylamine

-6.72

6.26

-1.02

-0.04

1.06

0.66

0.00

1

C7H9SBr 25 Bromobenzenezene - methanethiol

-2.47

0.63

1.05

1.05

2.29

1.62

1.62

1

C7H9SI 26 Iodobenzenezene - methanethiol

-3.80

1.65

-1.36

-0.07

-0.12

-0.76

-0.76

1

C7H9Br 27 Bromomethane - benzene

-1.96

-0.47

-1.33

-1.33

0.35

-1.10

-1.10

1

C7H9I 28 Iodomethane - benzene

-3.11

0.85

-1.45

-1.45

0.59

-1.01

-1.01

1

C7H6BrF3 29 Trifluorobromomethane - benzene

-3.12

-0.08

-1.54

-1.54

0.44

-1.02

-1.02

1

C7H6IF3 30 Trifluoroiodomethane - benzene

-4.48

1.64

-1.95

-1.95

0.36

-1.18

-1.18

1

CH3O2F3 31 Trifluoromethanol - water

-9.60

0.26

0.91

0.91

3.41

1.92

0.21

1

CH3Cl3O2 32 Trichloromethanol - water

-10.81

-0.59

1.00

1.00

3.73

2.04

0.22

1

CH5OF 33 HF - methanol

-9.74

7.03

5.82

5.82

6.16

5.95

5.95

1

CH5ClO 34 HCl - methanol

-6.44

0.79

0.12

0.26

0.72

0.55

0.34

1

CH5BrO 35 HBr - methanol

-5.60

1.18

-0.56

-0.19

0.13

0.33

-0.30

1

CH5IO 36 HI - methanol

-4.11

-0.65

-1.34

-1.25

-0.59

-0.91

-1.08

1

CNH6F 37 HF - methylamine

-15.04

11.62

11.88

11.88

11.97

11.73

11.73

1

CNH6Cl 38 HCl - methylamine

-12.69

1.85

3.97

4.07

4.41

4.04

3.94

1

C2H7OF 39 methanol - fluoromethane

-3.54

5.55

4.09

4.09

4.75

4.42

4.42

1

C2H7ClO 40 methanol - chloromethane

-3.66

1.21

0.78

0.83

1.70

1.36

1.28

1

C59N5H23 1 Circumcoronene adenine

-17.99

-2.75

3.09

3.09

14.62

-0.05

-0.05

1

C63N8H28O2 2 Circumcoronene GC base pair

-31.29

-17.12

-10.79

-10.79

7.93

-15.44

-13.43

1

C48H24 3 Coronene dimer

-23.22

-5.01

7.16

7.16

22.57

1.23

1.23

1

C18N16H20O4 4 GCGC base pair stack

-15.48

-10.55

-2.85

-2.85

8.94

-6.87

-7.46

1

C15N15H15O3 5 Guanine trimer

-2.10

-4.82

-0.46

-0.46

3.79

-2.08

-2.47

1

C36H76 6 Octadecane dimer

-12.96

-2.01

4.11

4.11

11.78

3.00

3.00

1

C33N6H42O6 7 Phenylalanine residues trimer

-25.99

-2.87

0.13

0.13

8.71

1.08

0.45

1

C54N4H34 2a TCNA tweezer

-29.90

-12.73

-3.58

-3.58

17.04

-5.81

-5.81

2

C50N2H34 2b DCB tweezer

-20.50

-8.50

-1.28

-1.28

13.76

-2.87

-2.87

2

C55N5H47O19 3a TNF pincer

-24.30

-23.18

-12.60

-12.60

15.51

-15.38

-16.23

2

C48N5H44ClO15 3b NDB pincer

-20.40

-16.60

-8.74

-8.73

10.57

-12.00

-11.73

2

C120H28 4a C60 catcher

-27.50

-32.59

-5.23

-5.23

24.26

-13.24

-13.24

2

C130H28 4b C70 catcher

-28.70

-36.62

-6.96

-6.96

24.69

-15.40

-15.40

2

C62N8H68O6 5a GLH mcyle

-34.80

-11.04

-8.44

-8.44

13.07

-7.69

-5.22

2

C64N6H66O6 5b BQ mcyle

-21.30

-15.05

-11.68

-11.68

6.55

-10.85

-10.43

2

C40N25H48O12 6a BuNH4 CB6

-77.40

-37.90

-26.97

-26.97

0.47

-15.92

-15.79

2

C39N25H46O12 6b PrNH4 CB6

-77.00

-35.99

-24.79

-24.79

0.56

-13.60

-13.35

2

FeC60N30H72O147a FECP CB7

-131.50

-42.08

-15.96

-15.96

17.63

-9.48

-9.48

2

C52N28H58O15 7b ADOH CB7

-22.60

-11.40

-8.43

-8.43

16.25

-6.23

-6.18

2

H4O2 Water dimer Structure 1 (Non-planar open Cs)

-5.00

0.11

-0.38

-0.38

1.04

0.06

-1.54

3

H4O2 Water dimer Structure 2 (Open Ci)

0.52

0.31

0.24

0.24

0.31

0.38

0.79

3

H4O2 Water dimer Structure 3 (Planar Open Cs)

0.57

0.57

0.00

0.00

0.09

0.49

1.95

3

H4O2 Water dimer Structure 4 (Cyclic Ci)

0.70

0.36

0.41

0.41

-0.41

0.11

1.82

3

H4O2 Water dimer Structure 5 (Cyclic C2)

0.95

0.72

0.62

0.62

-0.18

0.41

2.13

3

H4O2 Water dimer Structure 6 (Cyclic C2h)

0.99

0.73

0.36

0.36

-0.40

0.46

2.02

3

H4O2 Water dimer Structure 7 (Triply Hydrogen Bonded

1.81

-0.29

0.25

0.25

-0.88

-0.28

1.40

3

H4O2 Water dimer Structure 8 (Non-planar Bifurcated

3.57

-0.02

0.58

0.58

-0.90

-0.18

1.45

3

H4O2 Water dimer Structure 9 (Non-planar Bifurcated

1.79

-0.63

0.10

0.10

-1.06

-0.65

0.94

3

H4O2 Water dimer Structure 10 (Planar Bifurcated C2v

2.71

-0.80

-0.07

-0.07

-1.29

-0.72

0.96

3

C3NH8O2 acetate ... methylamine

-11.46

-0.34

-0.66

-0.66

2.58

-1.00

-0.70

4

C2H5O3 acetate ... water

-21.06

0.26

-1.45

-1.45

2.05

-4.07

-1.11

4

C3H7O3 acetate ... methanol

-19.75

2.87

0.68

0.68

6.19

0.01

2.60

4

C2N2H11 methylammonium ... methylamine

-28.56

2.78

-0.46

-0.46

6.82

3.98

2.30

4

CNH8O methylammonium ... water

-18.51

1.73

0.34

0.34

4.40

3.57

2.66

4

C2NH8O methylammonium ... formaldehyde

-19.10

0.45

-1.51

-1.51

2.86

0.51

0.12

4

C2NH10O methylammonium ... methanol

-21.23

3.40

1.61

1.61

5.90

3.31

3.62

4

C4N3H10 imidazolium ... methylamine

-25.98

1.94

3.29

3.29

6.39

3.16

2.95

4

C3N2H7O imidazolium ... water

-16.48

1.81

2.38

2.38

4.31

3.25

3.05

4

C4N2H7O imidazolium ... formaldehyde

-16.41

-0.13

0.23

0.23

2.51

-0.34

0.50

4

C4N2H9O imidazolium ... methanol

-18.91

3.12

3.48

3.48

5.73

2.79

4.05

4

C2N4H11 guanidinium ... methylamine

-20.20

-0.40

1.06

1.06

4.83

1.11

1.06

4

CN3H8O guanidinium ... water

-17.47

-0.53

0.44

0.44

3.35

1.33

0.04

4

C2N3H8O guanidinium ... formaldehyde

-18.09

-1.63

-1.13

-1.13

1.95

-2.04

-1.13

4

C2N3H10O guanidinium ... methanol

-19.79

0.18

0.67

0.67

3.97

-1.07

0.16

4


1: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)

2: T. Risthaus and S. Grimme, Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes. JCTC, 9, 1580 (2013)

3: G. S. Tschumper, M. L. Leininger, B. C. Hoffman, E. F. Valeev, H. F. Schaefer III, M. Quack, J. Chem. Phys. 116, 690 (2002)

4: Jan Rezác and Pavel Hobza, "Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods" J. Chem. Theory Comput., 2011, 8, 141-151