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

CH3Br Bromomethane

10.53

-0.32

0.07

0.08

0.08

0.08

-0.02
C2H3Br Bromoethylene

9.90

0.06

0.32

0.32

0.32

0.32

0.17
C2H5Br Bromoethane

10.28

-0.16

0.19

0.19

0.19

0.19

0.09
C3H7Br 1-Bromopropane

10.18

-0.06

0.30

0.30

0.30

0.30

0.20
C6H5Br Bromobenzene

9.25

0.35

0.40

0.40

0.40

0.40

0.24
CH2Br2 Dibromomethane

10.50

-0.14

0.10

0.10

0.10

0.10

-0.05
CHBr3 Bromoform

10.50

0.07

0.25

0.25

0.25

0.25

0.06