Date: Thu Mar 11 09:02:28 2021

Errors in I.P.

Errors in I.P. (eV)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6

PM6-DH2X

PM6-DH+

RM1

CH2S Thioformaldehyde

9.34

-0.57

-0.45

-0.45

-0.45

-0.45

-0.32
CH4S Thiomethanol

9.44

-0.58

-0.52

-0.52

-0.52

-0.52

-0.15
C2H2S Thioketene, H2CCS

8.89

-0.11

0.04

0.05

0.05

0.05

-0.22
C2H4S Thiirane

8.87

0.06

0.16

0.15

0.15

0.15

0.37
C2H6S Dimethyl thioether

8.65

-0.23

-0.18

-0.19

-0.19

-0.19

0.21
C2H6S Thioethanol

9.21

-0.37

-0.30

-0.31

-0.31

-0.31

0.05
C3H6S Thietane

8.65

-0.06

0.03

0.02

0.02

0.02

0.27
C3H8S 1-Propanthiol

9.19

-0.34

-0.27

-0.27

-0.27

-0.27

0.08
C3H8S Isopropanthiol

9.14

-0.32

-0.24

-0.24

-0.24

-0.24

0.13
C4H4S Thiophene

8.95

0.09

0.09

0.10

0.10

0.10

0.17
C4H8S Tetrahydrothiophene

8.60

-0.21

-0.13

-0.14

-0.14

-0.14

0.18
C4H10S Butanethiol

9.15

-0.31

-0.23

-0.24

-0.24

-0.24

0.12
C6H6S Thiophenol

8.47

0.21

0.24

0.24

0.24

0.24

0.24
C2H6S2 2,3-Dithiabutane

8.71

0.08

0.17

0.17

0.17

0.16

0.71
C2H6S2 Ethanedithiol-1,2

9.30

-0.27

-0.17

-0.17

-0.17

-0.17

0.14
C3H4S3 1,3-Dithiolan-2-thione

8.40

0.34

0.45

0.45

0.45

0.45

0.50