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

PBEPBEultrafine/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.2667849     -896.6207343     0.3539493     0.0000000 896.6207343
cm-1   3563.1     3011.2     552.0      
eV -24388.660 0.442 -24388.218 -24398.291 0.373 -24397.918 9.631 0.068 9.700 0.000 24398.291
A scaling factor of 0.9835 was used for the vibrational zero-point energy (VZPE).