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 HF (Hydrogen fluoride)

2009091E

PBE1PBE/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -99.7757610     -100.3630238     0.5872627     0.0000000 100.3630238
cm-1   1428.6     1983.5     -554.9      
eV -2715.037 0.177 -2714.859 -2731.017 0.246 -2730.771 15.980 -0.069 15.911 0.000 2731.017
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).