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/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.9029698     -896.2475775     0.3446077     -895.8328522 0.4147253
cm-1   3819.9     3335.5     484.4      
eV -24378.760 0.474 -24378.286 -24388.137 0.414 -24387.723 9.377 0.060 9.437 -24376.852 11.285
A scaling factor of 0.9495 was used for the vibrational zero-point energy (VZPE).