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

MP2/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -894.6209250     -895.0562296     0.4353045     0.0000000 895.0562296
cm-1   2598.0     4148.7     -1550.8      
eV -24343.873 0.322 -24343.551 -24355.719 0.514 -24355.204 11.845 -0.192 11.653 0.000 24355.719
A scaling factor of 0.9653 was used for the vibrational zero-point energy (VZPE).