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

Errors in Calculated Intermolecular Interaction Energies in kcal/mol for S22 set

(Home Accuracy Manual)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6-D3H4X

PM6

PM6-DH2X

PM6-DH+

N2H6 01 Ammonia dimer

-3.17

-1.18

-0.53

-0.53

0.87

-0.03

0.01

H4O2 02 Water dimer

-5.02

0.11

0.09

0.09

1.08

0.12

-1.45

C2H4O4 03 Formic acid dimer

-18.61

-0.01

0.48

0.48

7.47

-0.04

0.69

C2N2H6O2 04 Formamide dimer

-15.96

-0.67

-0.83

-0.83

3.41

0.10

-1.89

C8N4H8O4 05 Uracil HB

-20.47

1.45

2.15

2.15

7.15

-0.73

1.11

C10N3H11O 06 Pyridoxine - aminopyridine

-16.71

-1.21

0.43

0.43

6.73

0.36

-0.19

C10N7H11O2 07 Adenine - thymine WC

-16.37

-0.90

0.43

0.43

7.31

-0.08

-0.52

C2H8 08 Methane methane

-0.53

0.17

-0.14

-0.14

0.47

0.08

0.08

C4H8 09 Ethylene dimer

-1.51

0.44

0.40

0.40

1.11

0.45

0.45

C7H10 10 Benzene - methane

-1.50

-0.29

-0.01

-0.01

1.03

0.11

0.11

C12H12 11 Benzene dimer stack

-2.73

-1.46

-0.21

-0.21

2.86

-0.84

-0.84

C8N4H8 12 Pyrazine dimer

-4.42

-1.25

-0.41

-0.41

2.61

-0.92

-0.92

C8N4H8O4 13 Uracil dimer stack

-9.88

1.30

0.74

0.74

5.42

0.44

0.47

C14NH13 14 Indole - benzene stack

-5.22

-0.73

1.14

1.14

5.29

0.17

0.17

C10N7H11O2 15 Adenine - thymine stack

-12.23

0.86

1.47

1.47

7.29

0.54

0.54

C4H6 16 Ethylene - acetylene

-1.53

0.54

0.50

0.50

0.98

0.58

0.58

C6H8O 17 Benzene - water

-3.28

0.51

-0.05

-0.05

1.00

0.10

0.10

C6NH9 18 Benzene - ammonia

-2.35

-0.54

-0.26

-0.26

0.82

-0.19

-0.19

C7NH7 19 Benzene - HCN

-4.46

1.41

1.63

1.63

2.48

1.47

1.47

C12H12 20 Benzene dimer "T"

-2.74

-0.56

0.34

0.34

1.99

0.15

0.15

C14NH13 21 Indole - benzene T

-5.73

-0.25

1.01

1.01

3.33

0.80

0.80

C12H12O2 22 Phenol dimer

-7.05

0.79

-0.46

-0.46

3.67

-0.01

-0.01