Hydrogen Bond Energies (Home)

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Complex

Ref

PM6

PM5

PM3

AM1

|PM6|

|PM5|

|PM3|

|AM1|

Ammonia - ammonia

-2.94

-2.34

-0.77

-0.67

-1.41

0.60

2.17

2.27

1.53

Water - methanol

-4.90

-5.12

-2.59

-0.20

-4.52

0.22

2.31

4.70

0.38

Water - acetone

-5.51

-5.25

-2.43

-2.22

-4.09

0.26

3.08

3.29

1.42

Water, dimer, linear (O-H-O = 180^o)

-5.00

-3.69

-1.57

-3.49

-3.16

1.32

3.43

1.51

1.84

Water, dimer

-5.00

-4.88

-2.43

-1.95

-5.01

0.12

2.57

3.05

0.00

Benzene dimer, T-shaped

-2.34

-0.83

-0.22

-0.56

-0.07

1.51

2.13

1.78

2.28

Water - acetate anion

-19.22

-18.72

-12.28

-15.77

-15.91

0.50

6.94

3.45

3.31

Water - formaldehyde

-5.17

-4.22

-2.17

-2.73

-3.40

0.95

3.00

2.44

1.77

Water - ammonia

-6.36

-4.32

-2.75

-1.53

-2.90

2.04

3.61

4.83

3.46

Water - formamide

-8.88

-7.60

-4.14

-4.33

-7.54

1.28

4.75

4.55

1.34

Formic acid, dimer

-13.90

-10.03

-4.75

-8.65

-6.44

3.87

9.15

5.25

7.47

Water - methylammonium cation

-18.76

-14.90

-8.94

-10.48

-14.36

3.86

9.82

8.29

4.40

Formamide - formamide

-13.55

-10.83

-4.46

-6.08

-8.14

2.72

9.09

7.47

5.42

Acetic acid, dimer

-14.89

-10.33

-4.50

-8.70

-6.44

4.56

10.38

6.19

8.45