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 SO3 (Sulfur trioxide)

2009091E

B3LYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -623.0374101     -623.5087618     0.4713517     0.0000000 623.5087618
cm-1   2387.1     1790.2     596.9      
eV -16953.710 0.296 -16953.414 -16966.536 0.222 -16966.314 12.826 0.074 12.900 0.000 16966.536
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).