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

HF/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -894.2851630     -894.6493128     0.3641498     0.0000000 894.6493128
cm-1   3906.6     3364.5     542.1      
eV -24334.737 0.484 -24334.252 -24344.646 0.417 -24344.229 9.909 0.067 9.976 0.000 24344.646
A scaling factor of 0.9044 was used for the vibrational zero-point energy (VZPE).