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

CH3F Fluoromethane

13.31

-0.14

-0.09

-0.04

-0.04

-0.04

-0.79
C2HF Fluoroacetylene

11.30

0.34

0.29

0.29

0.29

0.29

0.04
C2H3F Fluoroethylene

10.58

0.26

0.22

0.23

0.23

0.23

-0.29
C2H5F Fluoroethane

12.43

-0.32

-0.27

-0.26

-0.26

-0.26

-0.71
C3H7F 2-Fluoropropane

11.08

0.86

0.84

0.88

0.88

0.88

0.65
C6H5F Fluorobenzene

9.19

0.75

0.59

0.59

0.59

0.59

0.27
CH2F2 Difluoromethane

13.17

0.02

0.21

0.19

0.19

0.19

-0.68
C2H2F2 gem-Difluoroethylene

10.72

0.08

0.07

0.07

0.07

0.07

-0.55
C2H4F2 1,1-Difluoroethane

12.80

0.05

0.10

0.15

0.15

0.14

-0.39
CHF3 Trifluoromethane

14.80

-0.34

-0.27

-0.27

-0.27

-0.27

-0.57
C2HF3 Trifluoroethylene

10.54

0.44

0.41

0.41

0.41

0.41

-0.15
C2H3F3 1,1,1-Trifluoroethane

13.80

0.27

0.25

0.32

0.32

0.32

0.14
C7H5F3 Trifluoromethylbenzene

9.68

0.78

0.62

0.62

0.62

0.62

0.41
C6HF5 Pentafluorobenzene

9.75

0.99

0.83

0.83

0.83

0.83

0.53