Date: Thu Mar 11 09:02:30 2021

Errors in Dipole

Errors in Dipole (D)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6

PM6-DH2X

PM6-DH+

RM1

CH3I Methyl iodide

1.65

0.38

-0.42

-0.43

-0.43

-0.43

0.17
C2H5I Iodoethane

1.91

0.54

-0.03

-0.04

-0.04

-0.04

0.24
C3H7I 1-Iodopropane

2.04

0.53

-0.16

-0.16

-0.16

-0.16

0.15
C6H5I Iodobenzene

1.70

0.56

-0.07

-0.08

-0.08

-0.08

-0.02
CH2I2 Diiodomethane

1.62

0.08

-0.66

-0.65

-0.65

-0.65

0.00