Date: Thu Mar 11 09:02:25 2021

Errors in Dipole

Errors in Dipole (D)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6

PM6-DH2X

PM6-DH+

RM1

C3H4 Cyclopropene

0.45

-0.28

-0.26

-0.27

-0.27

-0.27

-0.08
C3H4 Propyne

0.78

0.35

0.40

0.44

0.44

0.45

-0.31
C3H6 Propene

0.37

0.21

0.24

0.26

0.26

0.26

-0.09
C3H8 Propane

0.08

-0.03

-0.05

-0.02

-0.02

-0.02

-0.06
C4H6 Bicyclobutane

0.68

-0.37

-0.34

-0.35

-0.35

-0.35

-0.28
C4H6 Cyclobutene

0.13

0.29

0.23

0.25

0.25

0.25

0.02
C5H6 Cyclopentadiene

0.42

0.38

0.28

0.30

0.30

0.30

0.07
C5H8 Cyclopentene

0.20

0.26

0.19

0.22

0.22

0.22

-0.04
C6H6 Fulvene

0.42

0.15

-0.15

-0.15

-0.15

-0.15

0.08
C7H8 Toluene

0.36

0.28

0.28

0.32

0.32

0.32

-0.06