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

BLYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.8448380     -897.2010722     0.3562342     0.0000000 897.2010722
cm-1   3480.5     2899.7     580.8      
eV -24404.389 0.432 -24403.958 -24414.083 0.360 -24413.723 9.694 0.072 9.766 0.000 24414.083
A scaling factor of 0.9923 was used for the vibrational zero-point energy (VZPE).