Date: Thu Mar 11 09:02:27 2021

Errors in Dipole

Errors in Dipole (D)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6

PM6-DH2X

PM6-DH+

RM1

CH2O Formaldehyde

2.33

0.34

0.50

0.49

0.49

0.49

-0.12
CH4O Methanol

1.70

0.24

0.34

0.34

0.34

0.34

-0.09
C2H2O Ketene

1.42

-0.61

-0.57

-0.54

-0.54

-0.54

-0.35
C2H4O Acetaldehyde

2.69

0.39

0.49

0.52

0.52

0.52

-0.09
C2H4O Ethylene oxide

1.89

-0.02

0.40

0.40

0.40

0.40

-0.06
C2H6O Dimethyl ether

1.30

0.32

0.51

0.53

0.53

0.53

0.12
C2H6O Ethanol

1.69

0.12

0.23

0.22

0.22

0.22

-0.17
C3H2O Propynal

2.47

0.48

0.67

0.67

0.67

0.67

0.25
C3H4O Acrolein

3.12

-0.42

-0.24

-0.25

-0.25

-0.25

-0.72
C3H6O Acetone

2.88

0.48

0.58

0.64

0.64

0.64

0.01
C4H4O Furan

0.66

-0.53

-0.28

-0.28

-0.28

-0.28

-0.22
C4H10O Diethyl ether

1.15

0.14

0.34

0.31

0.31

0.31

0.03
C6H6O Phenol

1.45

-0.14

-0.09

-0.09

-0.09

-0.09

-0.23
C7H8O Anisole

1.38

0.07

0.24

0.24

0.24

0.24

-0.15
CH2O2 Formic acid

1.41

-0.02

0.03

0.03

0.03

0.03

-0.02
C2H4O2 Acetic acid

1.74

0.25

0.30

0.33

0.33

0.34

0.05
C2H4O2 Methyl formate

1.77

-0.11

-0.03

-0.07

-0.07

-0.06

-0.32
C3H6O2 Methyl acetate

1.72

0.25

0.24

0.25

0.25

0.25

0.03
C3H6O2 Propionic acid

1.75

0.09

0.20

0.22

0.22

0.22

-0.03