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 SF5 (Sulfur pentafluoride)

2009091408

HSEh1PBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.0113760     -896.4601804     0.4488044     0.0000000 896.4601804
cm-1   2853.6     2413.5     440.2      
eV -24381.709 0.354 -24381.356 -24393.922 0.299 -24393.623 12.213 0.055 12.267 0.000 24393.922
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).