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

wB97X-D/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.7441527     -897.1236954     0.3795427     0.0000000 897.1236954
cm-1   3604.6     3061.4     543.3      
eV -24401.649 0.447 -24401.202 -24411.977 0.380 -24411.598 10.328 0.067 10.395 0.000 24411.977
A scaling factor of 0.9526 was used for the vibrational zero-point energy (VZPE).