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

B1B95/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -150.5098851     -150.9177054     0.4078203     0.0000000 150.9177054
cm-1   2776.5     3030.7     -254.1      
eV -4095.582 0.344 -4095.238 -4106.680 0.376 -4106.304 11.097 -0.032 11.066 0.000 4106.680
A scaling factor of 0.9571 was used for the vibrational zero-point energy (VZPE).