Sorry. I lost your molecule. Please back up and try again.
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for NH3+ (ammonia cation)

2009091E

LSDA/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -55.8783433     -56.2730669     0.3947236     0.0000000 56.2730669
cm-1   6890.6     7323.3     -432.7      
eV -1520.527 0.854 -1519.673 -1531.268 0.908 -1530.360 10.741 -0.054 10.687 0.000 1531.268
A scaling factor of 0.9837 was used for the vibrational zero-point energy (VZPE).