Date: Thu Mar 11 09:02:29 2021

Errors in I.P.

Errors in I.P. (eV)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6

PM6-DH2X

PM6-DH+

RM1

CH3Cl Methyl chloride

11.30

-0.35

-0.61

-0.60

-0.60

-0.60

-0.22
CH2Cl2 Dichloromethane

11.30

-0.08

-0.38

-0.38

-0.38

-0.38

0.04
CHCl3 Chloroform

11.48

0.14

-0.19

-0.19

-0.19

-0.19

0.07