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 SeO2 (Selenium dioxide)

2009091E

mPW1PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2549.6123833     -2550.0371449     0.4247616     0.0000000 2550.0371449
cm-1   783.9     1207.0     -423.1      
eV -69378.481 0.097 -69378.384 -69390.040 0.150 -69389.890 11.558 -0.052 11.506 0.000 69390.040
A scaling factor of 0.9547 was used for the vibrational zero-point energy (VZPE).