Date: Thu May 07 09:10:38 2015 Errors in Heat of Formation

Errors in Calculated Heats of Formation for compounds containing the elements H C O S (kcal/mol)

(Home PM7 Accuracy Manual)

Empirical Chemical Name

Expt.

PM7

PM6

RM1

PM3

AM1

MNDOD

MNDO

C2H2SO Ethyne sulfenic acid

24.40

-0.57

-0.02

-15.01

-20.63

-19.05

-1.33

-8.37

C2H4SO Thiolacetic acid

-43.50

-2.64

-4.71

5.48

4.60

4.28

6.91

2.17

C2H6SO Dimethyl sulfoxide

-36.09

-1.49

3.34

-5.24

-2.73

-3.31

2.47

40.01

C4H8SO S-Ethylthioacetate

-54.50

0.13

-2.83

3.52

7.99

4.69

8.41

-2.44

C4H10SO Diethyl sulfoxide

-49.10

1.95

6.11

3.12

3.47

-2.48

5.35

41.37

C6H6SO Benzenesulfenic acid

-8.10

-0.67

-1.93

-4.07

-7.65

-9.26

3.42

-4.59

C6H14SO Dipropyl sulfoxide

-60.90

5.00

8.65

6.25

5.26

-3.85

8.51

43.73

C12H8SO Phenoxathiin

30.07

-11.94

-11.26

-7.41

1.12

1.71

-7.99

-19.28

C12H10SO Diphenyl sulfoxide

25.60

-2.04

4.48

0.45

6.16

-3.36

-1.45

40.43

C13H8SO Thioxanthone

22.50

-4.06

-3.48

-2.68

5.35

1.85

2.65

-6.43

C8N2H20SO Bis-diethylamine sulfoxide

-66.20

6.01

11.40

3.16

-3.74

8.07

33.99

66.45

C2H6SO2 Dimethyl sulfone

-89.10

-2.65

-5.06

-6.50

12.72

18.74

3.36

142.74

C3H8SO2 Methylethyl sulfone

-97.60

2.36

0.41

1.23

18.94

21.75

6.14

144.62

C4H6SO2 2,5-Dihydrothiophene sulfone

-61.10

-7.13

-11.22

-3.82

11.24

14.04

-6.00

131.51

C4H6SO2 Divinyl sulfone

-36.00

-7.18

-6.21

-13.60

10.69

10.59

-15.27

137.35

C4H10SO2 Diethyl sulfone

-102.50

3.78

2.33

5.38

21.57

21.17

5.39

143.00

C4H10SO2 Methyl-i-propyl sulfone

-103.60

3.04

1.25

3.95

21.95

23.92

11.75

148.82

C5H12SO2 Methyl n-butyl sulfone

-109.87

4.48

2.59

3.62

20.45

20.35

9.47

147.43

C5H12SO2 Methyl-t-butyl sulfone

-113.10

6.41

4.22

8.29

28.29

31.29

25.46

160.74

C6H14SO2 Di-n-propyl sulfone

-111.92

3.33

1.47

5.03

20.17

16.93

6.29

142.99

C6H14SO2 Ethyl-t-butyl sulfone

-117.44

7.02

5.36

12.07

29.66

30.26

24.67

159.07

C7H16SO2 Diethoxy ethylthiomethane

-104.40

1.90

-5.72

5.65

10.70

-3.94

8.27

-6.23

C8H10SO2 Benzyl methyl sulfone

-65.00

1.32

-0.58

1.31

20.27

22.84

7.79

144.39

C8H10SO2 p-Tolyl methyl sulfone

-65.27

-4.30

-6.01

-8.79

14.25

17.17

-1.36

144.24

C8H18SO2 Di-i-butyl sulfone

-128.00

10.54

9.33

19.14

31.04

28.25

26.40

159.69

C8H18SO2 Di-n-butyl sulfone

-122.20

3.14

1.82

5.32

19.74

13.53

7.24

143.82

C8H18SO2 Di-tert-butyl sulfone

-130.60

10.66

8.58

21.18

38.12

41.65

49.26

178.88

C8H18SO2 Diisobutyl sulfone

-128.02

8.08

3.91

10.08

27.60

24.40

24.98

160.15

C10H12SO2 (E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene

-49.90

-6.50

-7.48

-11.35

13.61

13.49

-9.64

142.34

C10H12SO2 1-Methyl-4-(1-methyl-ethenylsulfonyl) benzene

-47.00

-8.22

-7.24

-10.11

14.68

15.34

-8.53

142.79

C11H14SO2 2-Butenyl p-tolyl sulfone

-57.50

-3.26

-4.21

-2.37

18.60

18.15

-1.41

142.48

C11H14SO2 2-Methyl-2-propenyl p-tolyl sulfone

-57.70

-3.42

-5.72

-2.34

20.56

21.33

3.55

146.74

C11H14SO2 3-Butenyl p-tolyl sulfone

-54.00

-1.51

-2.83

-1.64

20.41

18.36

1.28

145.75

C12H10SO2 Diphenyl sulfone

-28.38

2.01

2.97

-2.76

22.40

19.32

-4.60

147.55

C3NH7SO2 Cysteine

-86.10

-3.06

-5.00

-6.43

-2.62

-9.20

0.68

-4.39

C5NH11SO2 Methionine

-98.83

0.86

-0.18

-10.27

-2.25

-10.25

2.97

-6.45

C2H6SO3 Dimethyl sulfite

-115.50

-4.22

-8.87

-1.74

-14.14

-23.89

3.19

50.29

C3H8SO3 (CH3O)(C2H5O)SO

-125.20

-2.97

-7.39

1.16

-9.54

-20.22

7.76

55.17

C4H10SO3 Diethyl sulfite

-131.90

-4.44

-7.98

1.51

-8.20

-19.58

9.24

56.57

C6H14SO3 Dipropyl sulfite

-140.50

-6.63

-9.22

0.07

-10.03

-24.63

8.48

55.60

C8H18SO3 Di-n-butyl sulfite

-149.40

-6.01

-8.21

0.04

-10.44

-28.23

7.74

54.78

C2H6SO4 Dimethyl sulfate

-164.20

0.95

-1.09

-3.19

-7.92

-10.57

-10.44

158.65

C3H9SO4 (CH3O)3SO

-164.10

14.79

1.86

3.28

4.06

-12.42

11.96

123.00

C4H10SO4 Diethyl sulfate

-180.70

1.22

-0.67

0.26

-0.51

-5.02

-2.89

166.74

C6H14SO4 Dipropyl sulfate

-189.30

0.06

-1.61

-1.21

-1.83

-10.25

-4.17

163.92

C8H18SO4 Di-n-butyl sulfate

-198.10

-2.72

-2.40

-2.75

-7.45

-15.66

-4.80

162.79

C3H4S2O 1,3-Dithiolan-2-one

-30.10

0.23

-4.33

0.68

8.50

2.03

4.70

-14.44

C6N2H12S2O3 CYS-CYS

-122.30

-10.25

-13.60

-11.19

0.78

-4.87

14.28

4.07

C12H10S2O4 Diphenyl disulfone

-115.04

35.62

43.55

110.55

89.40

105.21

74.29

289.09