Theoretical Level Dependency: Inversion Barrier of Ammonia

Sundeep Rayat

METHOD FILE E(total)
[Kcal/mole]
C3v
Nimg
C3v
E(total)
[Kcal/mole]
D3h
img
C3v
Activation Barrier for Inversion
Kcal/mole
CNDO
MNDO
AM1
PM3
RHF/STO-3G
RHF/3-21G
RHF/6-31G
RHF/6-31G*
RHF/6-31G**