Errors in Intermolecular Interaction Energies for S66 set (kcal/mol)

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Errors in various methods, relative to CCSD(T)/CBS (all numbers in Kcal∙mol-1)

Chemical Sample

CCSD(T)/CBS value

PM7

PM6

PM6-DH2

PM6-DH+

PM6-D3H4

B3LYP

01 Water - Water

-4.92

0.04

1.01

0.04

-1.55

0.04

-2.21

02 Water - Methanol

-5.59

0.56

1.36

-1.23

-1.36

0.12

-1.50

03 Water - MeNH2

-6.91

0.10

2.86

0.62

-0.21

-0.44

-1.48

04 Water - Peptide

-8.10

0.46

1.82

0.08

-1.02

0.24

-1.06

05 MeOH - MeOH

-5.76

1.13

2.27

-0.51

-0.71

-0.51

-1.44

06 MeOH - MeNH2

-7.55

1.51

4.46

1.83

0.91

0.67

-1.20

07 MeOH - Peptide

-8.23

1.44

3.31

1.28

0.30

0.08

-1.65

08 MeOH - Water

-5.01

0.72

1.82

0.75

-0.89

-0.63

-2.16

09 MeNH2 - MeOH

-3.06

-1.52

0.77

-0.92

-2.09

-1.12

-0.57

10 MeNH2 - MeNH2

-4.16

-1.22

2.32

0.85

-0.12

-0.29

-0.02

11 MeNH2 - Peptide

-5.42

-0.77

1.57

0.07

-0.23

-0.67

0.14

12 MeNH2 - Water

-7.27

0.79

3.42

1.29

0.73

0.10

-1.22

13 Peptide - MeOH

-6.19

-0.29

1.97

-0.20

0.16

-0.25

-0.49

14 Peptide - MeNH2

-7.45

-1.91

3.28

0.58

-0.05

0.03

-0.41

15 Peptide - Peptide

-8.63

-0.83

2.72

0.20

-0.68

-0.13

0.25

16 Peptide - Water

-5.12

-0.99

1.28

0.31

-0.24

-0.36

-1.54

17 Uracil - Uracil (BP)

-17.18

1.12

5.84

-1.72

-0.21

0.77

-1.29

18 Water - Pyridine

-6.86

0.73

3.73

2.34

0.47

0.11

-0.51

19 MeOH - Pyridine

-7.41

1.87

5.23

3.53

1.53

1.28

-0.37

20 AcOH - AcOH

-19.09

1.02

7.99

-0.19

1.34

0.69

-2.79

21 AcNH2 - AcNH2

-16.27

-0.41

3.89

0.18

-1.58

-0.67

-2.23

22 AcOH - Uracil

-19.49

1.58

7.46

-0.50

1.26

1.11

-1.97

23 AcNH2 - Uracil

-19.19

0.31

5.14

-0.29

-0.64

0.25

-1.68

24 Benzene - Benzene (pi - pi)

-2.82

-1.55

2.86

-0.65

-0.65

-0.06

4.44

25 Pyridine - Pyridine (pi - pi)

-3.90

-1.36

2.87

-0.72

-0.72

-0.13

4.62

26 Uracil - Uracil (pi - pi)

-9.83

1.35

5.46

0.45

0.48

0.76

6.11

27 Benzene - Pyridine (pi - pi)

-3.44

-1.42

2.88

-0.68

-0.68

-0.09

4.54

28 Benzene - Uracil (pi - pi)

-5.71

0.20

4.08

-0.28

-0.28

0.26

5.85

29 Pyridine - uracil (pi - pi)

-6.82

-0.03

3.58

-0.68

-0.68

-0.19

5.76

30 Benzene - Ethylene

-1.43

-0.69

1.55

-0.45

-0.45

-0.17

2.57

31 Uracil - Ethylene

-3.38

0.65

2.34

0.14

0.14

0.29

2.85

32 Uracil - Ethyne

-3.74

1.40

2.66

0.85

0.85

1.02

2.59

33 Pyridine - Ethylene

-1.87

-0.43

1.63

-0.34

-0.34

-0.13

2.57

34 Pentane - Pentane

-3.78

-0.28

3.14

0.72

0.72

0.67

5.10

35 Neopentane - Pentane

-2.61

-0.85

1.92

0.13

0.13

0.29

3.32

36 Neopentane - Neopentane

-1.78

-0.99

1.23

-0.21

-0.21

-0.10

2.06

37 Cyclopentane - Neopentane

-2.40

-0.93

1.71

0.03

0.03

0.11

3.11

38 Cyclopentane - Cyclopentane

-3.00

-0.43

2.61

0.67

0.67

0.95

3.59

39 Benzene - Cyclopentane

-3.58

-0.62

3.04

0.56

0.56

0.22

3.96

40 Benzene - Neopentane

-2.90

-0.99

2.19

0.19

0.19

-0.18

3.11

41 Uracil - Pentane

-4.85

-0.24

3.06

-0.11

-0.11

-0.67

4.83

42 Uracil - Cyclopentane

-4.14

-0.33

2.90

0.05

0.05

-0.36

4.40

43 Uracil - Neopentane

-3.71

0.13

2.66

0.30

0.30

-0.11

3.52

44 Ethylene - Pentane

-2.01

-0.13

1.55

0.28

0.28

0.35

2.44

45 Ethyne - Pentane

-1.75

0.07

1.46

0.27

0.27

-0.02

1.57

46 Peptide - Pentane

-4.26

0.49

3.00

0.60

0.60

0.33

3.94

47 Benzene - Benzene (TS)

-2.88

-0.33

2.07

0.22

0.22

0.29

2.74

48 Pyridine - Pyridine (TS)

-3.54

0.20

2.31

0.53

0.53

0.59

2.53

49 Benzene - Pyridine (TS)

-3.33

-0.17

2.17

0.32

0.32

0.42

2.69

50 Benzene - Ethyne (CH - pi)

-2.87

0.79

1.86

0.86

0.86

0.93

1.47

51 Ethyne - Ethyne (TS)

-1.52

0.71

1.06

0.73

0.73

0.71

-0.16

52 Benzene - AcOH (OH - pi)

-4.36

0.91

3.11

0.99

0.99

1.00

3.91

53 Benzene - AcNH2 (NH - pi)

-3.28

-0.41

2.76

0.64

0.64

0.65

3.56

54 Benzene - Water (OH - pi)

-4.19

1.38

0.90

-0.47

-0.47

-0.61

-0.35

55 Benzene - MeOH (OH - pi)

-4.71

1.37

1.87

0.96

0.96

0.81

1.55

56 Benzene - MeNH2 (NH - pi)

-3.23

-0.34

1.81

0.09

0.09

0.00

2.28

57 Benzene - Peptide (NH - pi)

-5.28

-0.09

3.00

0.56

0.56

0.48

3.17

58 Pyridine - Pyridine (CH - N)

-4.15

0.55

1.64

0.71

0.71

0.93

0.79

59 Ethyne - Water

-2.85

1.39

1.09

0.91

0.91

0.84

-1.14

60 Ethyne - AcOH (OH-pi)

-4.87

2.56

3.04

2.47

2.47

2.45

-0.77

61 Pentane - AcOH

-2.91

0.15

1.59

-0.23

-0.23

-0.61

2.28

62 Pentane - AcNH2

-3.53

0.08

1.99

-0.01

-0.01

-0.31

2.27

63 Benzene - AcOH

-3.80

-0.15

1.23

-0.30

-0.30

-0.37

0.60

64 Peptide - Ethylene

-3.00

0.63

1.74

0.47

0.47

0.25

1.25

65 Pyridine - Ethyne

-3.99

2.22

2.74

2.24

2.24

2.16

-0.49

66 MeNH2 - Pyridine

-3.97

-0.33

2.68

1.12

1.00

-0.45

1.80

 

 

 

 

 

 

RMSD:

0.97

3.03

0.93

0.83

0.67

2.75

MAD or AUE:

0.78

2.68

0.66

0.64

0.50

2.29

MAX:

2.56

7.99

3.53

2.47

2.45

6.11

 

PM6-DH+: Korth M., Pitonák M., Řezáč, J., Hobza P., "A Transferable H-bonding Correction For Semiempirical Quantum-Chemical Methods", J. Chem. Theory and Computation 6, 344-352 (2010).

PM6-DH2: Řezáč, J., Fanfrlik J., Salahub D., Hobza P., "Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes", J. Chem. Theory and Comp. 5, 1749-1760 (2009).

PM6-D3H4: Řezáč, J. and Hobza, P., "Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods",   Journal of Chemical Theory and Computation, 2012 8 (1), 141-151 DOI: 10.1021/ct200751e.