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

Errors in Calculated Heats of Interaction for the S66 Set (Kcal/mol) for S66 set

(Home Accuracy Manual)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6-D3H4X

PM6

PM6-DH2X

PM6-DH+

H4O2 01 Water - Water

-4.92

0.04

-0.03

-0.03

1.01

0.04

-1.55

CH6O2 02 Water - Methanol

-5.59

0.56

0.06

0.06

1.36

-1.23

-1.36

CNH7O 03 Water - MeNH2

-6.91

0.10

-0.52

-0.52

2.86

0.62

-0.21

C3NH9O2 04 Water - Peptide

-8.10

0.46

0.18

0.18

1.82

0.08

-1.02

C2H8O2 05 MeOH - MeOH

-5.76

1.13

-0.56

-0.56

2.27

-0.51

-0.71

C2NH9O 06 MeOH - MeNH2

-7.55

1.51

0.58

0.58

4.46

1.83

0.91

C4NH11O2 07 MeOH - Peptide

-8.23

1.44

0.04

0.04

3.31

1.29

0.30

CH6O2 08 MeOH - Water

-5.01

0.72

-0.70

-0.70

1.82

0.75

-0.89

C2NH9O 09 MeNH2 - MeOH

-3.06

-1.52

-1.16

-1.16

0.77

-0.92

-2.09

C2N2H10 10 MeNH2 - MeNH2

-4.16

-1.22

-0.38

-0.38

2.32

0.85

-0.12

C4N2H12O 11 MeNH2 - Peptide

-5.42

-0.77

-0.72

-0.72

1.57

0.07

-0.23

CNH7O 12 MeNH2 - Water

-7.27

0.79

-0.01

-0.01

3.42

1.29

0.73

C4NH11O2 13 Peptide - MeOH

-6.19

-0.29

-0.29

-0.29

1.97

-0.20

0.16

C4N2H12O 14 Peptide - MeNH2

-7.45

-1.91

-0.06

-0.06

3.28

0.58

-0.05

C6N2H14O2 15 Peptide - Peptide

-8.63

-0.83

-0.17

-0.17

2.72

0.20

-0.68

C3NH9O2 16 Peptide - Water

-5.12

-0.99

-0.38

-0.38

1.28

0.31

-0.24

C8N4H8O4 17 Uracil - Uracil (BP)

-17.18

1.12

0.90

0.90

5.84

-1.71

-0.21

C5NH7O 18 Water - Pyridine

-6.86

0.73

0.09

0.09

3.73

2.34

0.47

C6NH9O 19 MeOH - Pyridine

-7.41

1.87

1.27

1.27

5.23

3.53

1.53

C4H8O4 20 AcOH - AcOH

-19.09

0.31

0.74

0.74

7.99

-0.20

1.13

C4N2H10O2 21 AnNH2 - AcNH2

-16.27

-0.42

-0.62

-0.62

3.89

0.18

-1.58

C6N2H8O4 22 AcOH - Uracil

-19.49

1.28

1.23

1.23

7.46

-0.50

1.20

C6N3H9O3 23 AcNH2 - Uracil

-19.19

0.28

0.39

0.39

5.14

-0.29

-0.64

C12H12 24 Benzene - Benzene (pi - pi)

-2.82

-1.55

-0.06

-0.06

2.86

-0.65

-0.65

C10N2H10 25 Pyridine - Pyridine (pi - pi)

-3.90

-1.36

-0.13

-0.13

2.87

-0.72

-0.72

C8N4H8O4 26 Uracil - Uracil (pi - pi)

-9.83

1.35

0.76

0.76

5.46

0.45

0.48

C11NH11 27 Benzene - Pyridine (pi - pi)

-3.44

-1.42

-0.09

-0.09

2.88

-0.68

-0.68

C10N2H10O2 28 Benzene - Uracil (pi - pi)

-5.71

0.20

0.26

0.26

4.08

-0.28

-0.28

C9N3H9O2 29 Pyridine - uracil (pi - pi)

-6.82

-0.03

-0.20

-0.20

3.58

-0.68

-0.68

C8H10 30 Benzene - Ethylene

-1.43

-0.69

-0.17

-0.17

1.55

-0.45

-0.45

C6N2H8O2 31 Uracil - Ethylene

-3.38

0.65

0.28

0.28

2.34

0.14

0.14

C6N2H6O2 32 Uracil - Ethyne

-3.74

1.40

1.02

1.02

2.66

0.85

0.85

C7NH9 33 Pyridine - Ethylene

-1.87

-0.43

-0.13

-0.13

1.63

-0.34

-0.34

C10H24 34 Pentane - Pentane

-3.78

-0.28

0.31

0.31

3.14

0.72

0.72

C10H24 35 Neopentane - Pentane

-2.61

-0.85

0.02

0.02

1.92

0.13

0.13

C10H24 36 Neopentane - Neopentane

-1.78

-0.99

-0.29

-0.29

1.23

-0.21

-0.21

C10H22 37 Cyclopentane - Neopentane

-2.40

-0.93

-0.13

-0.13

1.71

0.03

0.03

C10H20 38 Cyclopentane - Cyclopentane

-3.00

-0.43

0.65

0.65

2.61

0.67

0.67

C11H16 39 Benzene - Cyclopentane

-3.58

-0.62

0.19

0.19

3.04

0.56

0.56

C11H18 40 Benzene - Neopentane

-2.90

-0.99

-0.19

-0.19

2.19

0.19

0.19

C9N2H16O2 41 Uracil - Pentane

-4.85

-0.24

-0.72

-0.72

3.06

-0.11

-0.11

C9N2H14O2 42 Uracil - Cyclopentane

-4.14

-0.33

-0.40

-0.40

2.90

0.05

0.05

C9N2H16O2 43 Uracil - Neopentane

-3.71

0.13

-0.14

-0.14

2.66

0.30

0.30

C7H16 44 Ethylene - Pentane

-2.01

-0.13

0.16

0.16

1.55

0.28

0.28

C7H14 45 Ethyne - Pentane

-1.75

0.07

-0.04

-0.04

1.46

0.27

0.27

C8NH19O 46 Peptide - Pentane

-4.26

0.49

0.15

0.15

3.00

0.60

0.60

C12H12 47 Benzene - Benzene (TS)

-2.88

-0.33

0.29

0.29

2.07

0.22

0.22

C10N2H10 48 Pyridine - Pyridine (TS)

-3.54

0.20

0.59

0.59

2.31

0.53

0.53

C11NH11 49 Benzene - Pyridine (TS)

-3.33

-0.17

0.41

0.41

2.17

0.32

0.32

C8H8 50 Benzene - Ethyne (CH - pi)

-2.87

0.79

0.93

0.93

1.86

0.86

0.86

C4H4 51 Ethyne - Ethyne (TS)

-1.52

0.71

0.71

0.71

1.06

0.73

0.73

C8H10O2 52 Benzene - AcOH (OH - pi)

-4.36

0.91

0.65

0.65

2.76

0.64

0.64

C8NH11O 53 Benzene - AcNH2 (NH - pi)

-3.28

-0.41

-0.65

-0.65

0.90

-0.47

-0.47

C6H8O 54 Benzene - Water (OH - pi)

-4.19

1.38

0.80

0.80

1.87

0.96

0.96

C7H10O 55 Benzene - MeOH (OH - pi)

-4.71

1.37

1.06

1.06

2.80

1.25

1.25

C7NH11 56 Benzene - MeNH2 (NH - pi)

-3.23

-0.34

0.00

0.00

1.81

0.09

0.09

C9NH13O 57 Benzene - Peptide (NH - pi)

-5.28

-0.09

0.46

0.46

3.00

0.56

0.56

C10N2H10 58 Pyridine - Pyridine (CH - N)

-4.15

0.55

0.91

0.91

1.64

0.71

0.71

C2H4O 59 Ethyne - Water

-2.85

1.39

0.83

0.83

1.09

0.91

0.91

C4H6O2 60 Ethyne - AcOH (OH-pi)

-4.87

2.56

2.41

2.41

3.04

2.47

2.47

C7H16O2 61 Pentane - AcOH

-2.91

0.15

-0.68

-0.68

1.59

-0.23

-0.23

C7NH17O 62 Pentane - AcNH2

-3.53

0.08

-0.42

-0.42

1.99

-0.01

-0.01

C8H10O2 63 Benzene - AcOH

-3.80

-0.15

-0.38

-0.38

1.23

-0.30

-0.30

C5NH11O 64 Peptide - Ethylene

-3.00

0.63

0.23

0.23

1.74

0.47

0.47

C7NH7 65 Pyridine - Ethyne

-3.99

2.22

2.15

2.15

2.74

2.24

2.24

C6N2H10 66 MeNH2 - Pyridine

-3.97

-0.33

-0.46

-0.46

2.68

1.12

1.00