Date: Thu Mar 11 09:02:27 2021

Errors in I.P.

Errors in I.P. (eV)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6

PM6-DH2X

PM6-DH+

RM1

CH2O Formaldehyde

10.10

0.25

0.10

0.10

0.10

0.10

0.46
CH4O Methanol

10.96

-0.23

-0.45

-0.43

-0.43

-0.43

0.00
C2H2O Ketene

9.64

0.25

0.20

0.22

0.22

0.22

-0.16
C2H4O Acetaldehyde

10.21

0.09

0.01

0.03

0.03

0.03

0.36
C2H4O Ethylene oxide

10.57

-0.02

-0.30

-0.30

-0.30

-0.30

0.49
C2H6O Dimethyl ether

10.04

-0.09

-0.31

-0.28

-0.28

-0.28

0.41
C2H6O Ethanol

10.60

-0.07

-0.21

-0.21

-0.21

-0.21

0.09
C3H4O Acrolein

10.11

0.16

0.08

0.08

0.08

0.08

0.41
C3H6O Acetone

9.72

0.52

0.51

0.54

0.54

0.54

0.85
C3H6O Propanal

10.00

0.19

0.09

0.10

0.10

0.10

0.44
C4H4O Furan

8.88

0.67

0.66

0.66

0.66

0.66

0.34
C4H8O Butanal

9.83

0.35

0.26

0.27

0.27

0.27

0.61
C4H10O Diethyl ether

9.60

0.13

-0.01

-0.01

-0.01

-0.01

0.61
C7H6O Benzaldehyde

9.70

0.47

0.36

0.36

0.36

0.36

0.07
C7H8O Anisole

8.40

0.57

0.42

0.43

0.43

0.43

0.43
CH2O2 Formic acid

11.51

0.02

0.07

0.07

0.07

0.07

0.14
C2H2O2 trans Glyoxal

10.59

-0.32

-0.50

-0.50

-0.50

-0.50

-0.15
C2H4O2 Acetic acid

10.80

0.51

0.60

0.62

0.62

0.62

0.68
C2H4O2 Methyl formate

11.02

0.11

0.15

0.17

0.17

0.17

0.36
C2H6O2 Dimethyl peroxide

10.60

-1.24

-1.63

-1.60

-1.60

-1.60

-0.47
C3H4O2 beta-Propiolactone

10.60

0.44

0.57

0.59

0.59

0.59

0.63
C3H6O2 Methyl acetate

10.60

0.35

0.45

0.47

0.47

0.47

0.65
C3H6O2 Propionic acid

10.50

0.68

0.76

0.77

0.77

0.77

0.86
C5H8O2 Acetylacetone

9.15

1.20

1.25

1.26

1.26

1.26

1.45
C7H6O2 Benzoic acid

9.80

0.46

0.39

0.39

0.39

0.39

0.06
C4H2O3 Maleic anhydride

10.84

0.70

0.84

0.84

0.84

0.84

1.04
C7H6O3 o-Salicylic acid

9.80

-0.19

-0.20

-0.21

-0.21

-0.21

-0.55
C2H2O4 Oxalic acid

11.20

0.05

0.11

0.11

0.11

0.11

0.37