Date: Thu Mar 11 09:02:27 2021

Errors in Heat of Formation

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

(Home Accuracy Manual)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6

PM6-DH2X

PM6-DH+

RM1

CPH Methinophosphide

52.70

4.78

5.64

5.64

5.64

5.64

-12.48
CPH Methinophosphine

35.80

21.68

22.54

22.54

22.54

22.54

4.42
CPH5 Methylphosphine

-7.00

-5.55

5.66

0.40

0.34

0.34

0.83
C2PH5 Phosphetethene

28.40

-3.49

-3.79

-6.92

-7.01

-7.01

-19.73
C2PH7 Dimethylphosphine

-15.00

-3.96

7.04

-2.80

-3.06

-3.06

-6.93
C2PH7 Ethylphosphine

-12.00

-4.25

7.74

0.67

0.42

0.42

2.56
C3PH9 Trimethylphosphine

-22.50

-0.84

6.61

-7.76

-8.36

-8.36

-16.42
C3PH10 Protonated trimethylphosphine

114.00

-15.19

3.59

-10.80

-11.56

-11.56

-16.34
C4PH11 Diethylphosphine

-25.00

1.38

12.96

-0.46

-1.11

-1.11

-3.75
C18PH15 Triphenylphosphine

78.50

-5.53

-16.97

-10.99

-17.57

-17.59

-13.60