Date: Thu Mar 11 09:02:30 2021

Errors in I.P.

Errors in I.P. (eV)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6

PM6-DH2X

PM6-DH+

RM1

CH3I Methyl iodide

9.50

-0.48

0.37

0.38

0.38

0.38

0.00
C2H5I Iodoethane

9.34

-0.37

0.38

0.38

0.38

0.38

0.11
C3H7I 1-Iodopropane

9.27

-0.30

0.47

0.47

0.47

0.47

0.19
C3H7I 2-Iodopropane

9.40

-0.48

0.17

0.17

0.17

0.17

0.01
C4H9I 1-Butyl iodide

9.20

-0.24

0.54

0.54

0.54

0.54

0.26
C6H5I Iodobenzene

8.70

0.17

0.71

0.71

0.71

0.71

0.35
C6H11I Iodocyclohexane

8.91

0.00

0.67

0.68

0.68

0.68

0.50
C7H7I Benzyl iodide

8.91

0.05

0.40

0.40

0.40

0.41

0.34
CH2I2 Diiodomethane

9.46

-0.31

0.29

0.29

0.29

0.30

-0.14