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 H2O2 (Hydrogen peroxide)

2009091E

wB97X-D/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -151.1789700     -151.5606213     0.3816513     0.0000000 151.5606213
cm-1   5820.4     5674.0     146.4      
eV -4113.789 0.722 -4113.067 -4124.174 0.703 -4123.471 10.385 0.018 10.403 0.000 4124.174
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).