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 NaF (sodium fluoride)

2009091E

PBE1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -261.6635865     -262.0176295     0.3540430     0.0000000 262.0176295
cm-1   74.0     259.8     -185.9      
eV -7120.228 0.009 -7120.219 -7129.862 0.032 -7129.830 9.634 -0.023 9.611 0.000 7129.862
A scaling factor of 0.961 was used for the vibrational zero-point energy (VZPE).