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 F2 (Fluorine diatomic)

2009091E

B1B95/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -198.9005879     -199.4559797     0.5553919     0.0000000 199.4559797
cm-1   595.4     521.2     74.2      
eV -5412.360 0.074 -5412.286 -5427.473 0.065 -5427.409 15.113 0.009 15.122 0.000 5427.473
A scaling factor of 0.9493 was used for the vibrational zero-point energy (VZPE).