Date: Thu May 07 09:10:42 2015 Errors in Heat of Formation

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

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Empirical Chemical Name

Expt.

PM7

PM6

RM1

PM3

AM1

MNDOD

MNDO

C3PH9O Trimethylphosphine oxide

-102.20

15.03

6.53

-2.12

19.41

0.60

-3.34

59.28

C18PH15O Triphenyl phosphine oxide

13.10

1.20

-4.89

-19.56

20.71

-7.93

-24.33

48.27

CPH5O3 Methylphosphonic acid

-204.40

0.38

9.64

-10.03

-4.69

-21.95

-12.08

51.58

C2PH7O3 Ethylphosphonic acid

-210.10

5.30

11.27

-5.60

0.47

-18.71

-11.98

50.94

C3PH9O3 Trimethyl phosphite

-168.30

10.90

11.06

-2.89

-14.01

-17.42

-7.98

-35.78

C6PH15O3 Triethyl phosphite

-195.90

-9.17

9.96

5.39

-12.71

-11.32

5.38

-19.96

C8PH19O3 Di-isopropyl ethylphosphonate

-236.40

13.13

4.60

18.40

30.37

12.80

15.31

75.90

C9PH21O3 Tri-isopropyl phosphite

-223.30

-8.85

2.44

16.02

10.50

28.88

32.12

0.76

CPH4O4 Methyl phosphate anion

-288.70

5.72

3.97

1.15

6.39

-15.88

-28.87

61.51

CPH5O4 Methyl phosphate

-247.30

-1.85

6.10

-13.25

-13.17

-30.19

-24.28

44.54

C2PH4O4 Ethylene phosphate anion

-274.20

-0.15

-5.00

-2.09

1.65

-16.77

-31.05

52.97

C2PH5O4 (C2H4)PO4H

-227.40

-10.56

-7.10

-16.16

-20.47

-33.41

-25.12

35.67

C2PH5O4 Ethylene phosphate

-233.20

-4.86

-3.20

-10.88

-14.96

-29.14

-18.76

38.74

C2PH6O4 Dimethyl phosphate anion

-285.50

11.35

4.38

5.52

11.49

-9.24

-27.15

62.11

C2PH7O4 Dimethyl hydrogen phosphate

-247.00

7.49

8.02

-3.82

-4.17

-19.49

-16.93

49.35

C3PH8O4 Methyl ethyl phosphate anion

-292.30

9.82

2.35

6.82

13.57

-8.92

-25.06

63.99

C3PH9O4 Trimethyl phosphate

-242.60

11.07

4.42

1.24

2.55

-14.89

-16.10

49.20

C6PH15O4 Triethyl phosphate

-273.40

16.04

6.86

14.49

21.09

-2.91

-0.19

63.78

C12PH27O4 Tri-n-butyl phosphate

-302.70

15.04

7.56

13.84

17.95

-14.61

-0.39

65.01

C18PH15O4 Triphenyl phosphate

-144.40

-19.62

-5.34

0.07

9.34

3.91

-12.12

47.94

C2PH7O5 (C2H4)(PO4H2)-OH

-286.30

-1.55

-15.87

-45.39

-30.91

-72.61

-3.30

42.31

C3PH8O5 (C2H4)(PO4H)-OMe, anion

-328.60

23.65

-3.56

-15.82

-3.44

-37.04

0.96

67.55

CP3H6O10 Methyl triphosphate anion

-724.70

10.05

13.71

-12.63

-5.24

-63.59

-62.44

180.25

CP3H7O10 Methyl triphosphate

-637.30

-21.91

6.02

-50.34

-54.41

-102.17

-74.18

140.37