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

wB97X-D/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -198.9608251     -199.5288795     0.5680544     0.0000000 199.5288795
cm-1   620.0     524.6     95.5      
eV -5413.999 0.077 -5413.923 -5429.457 0.065 -5429.392 15.458 0.012 15.469 0.000 5429.457
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).