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 HO2 (Hydroperoxy radical)

2009091E

B3LYPultrafine/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -150.4859219     -150.8991573     0.4132354     0.0000000 150.8991573
cm-1   2709.9     2950.6     -240.7      
eV -4094.930 0.336 -4094.594 -4106.175 0.366 -4105.809 11.245 -0.030 11.215 0.000 4106.175
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).