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/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -150.4754118     -150.8871141     0.4117023     0.0000000 150.8871141
cm-1   2781.1     3029.1     -247.9      
eV -4094.644 0.345 -4094.299 -4105.847 0.376 -4105.472 11.203 -0.031 11.172 0.000 4105.847
A scaling factor of 0.9579 was used for the vibrational zero-point energy (VZPE).