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 SO2 (Sulfur dioxide)

2009091E

wB97X-D/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -548.0709802     -548.5196578     0.4486776     0.0000000 548.5196578
cm-1   1326.5     1494.3     -167.7      
eV -14913.770 0.164 -14913.605 -14925.979 0.185 -14925.794 12.209 -0.021 12.188 0.000 14925.979
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).