Date: Thu Mar 11 09:02:28 2021

Errors in Dipole

Errors in Dipole (D)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6

PM6-DH2X

PM6-DH+

RM1

CH2S Thioformaldehyde

1.65

-0.18

-0.23

-0.24

-0.24

-0.24

0.18
CH4S Thiomethanol

1.52

0.41

0.25

0.26

0.26

0.26

0.12
C2H6S Dimethyl thioether

1.50

0.34

0.30

0.32

0.32

0.32

0.12
C2H6S Thioethanol

1.52

0.44

0.29

0.29

0.29

0.29

0.21
C4H4S Thiophene

0.53

-0.17

-0.04

-0.04

-0.04

-0.03

-0.38
C2H6S2 2,3-Dithiabutane

1.98

0.33

0.22

0.25

0.25

0.25

0.30