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

CNHO Hydrogen isocyanate

11.60

-0.41

-0.37

-0.37

-0.37

-0.37

-0.37
CNH3O2 Methyl nitrite

11.00

-0.58

-0.87

-0.85

-0.85

-0.85

-0.05
CNH3O2 Nitromethane

11.30

-0.06

0.10

0.12

0.12

0.12

0.42
C3NH7O2 Alanine

8.90

1.07

1.07

1.13

1.13

1.14

1.03
C6NH5O2 Nitrobenzene

9.90

0.83

0.72

0.72

0.72

0.72

0.42