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

MP4=FULL/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.7271877     -896.0874816     0.3602939     0.0000000 896.0874816
cm-1   3628.5     3115.2     513.3      
eV -24373.976 0.450 -24373.526 -24383.780 0.386 -24383.394 9.804 0.064 9.868 0.000 24383.780
A scaling factor of 0.9615 was used for the vibrational zero-point energy (VZPE).