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

PBEPBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.4797835     -896.8650248     0.3852413     0.0000000 896.8650248
cm-1   3461.1     2815.6     645.5      
eV -24394.456 0.429 -24394.026 -24404.938 0.349 -24404.589 10.483 0.080 10.563 0.000 24404.938
A scaling factor of 0.9888 was used for the vibrational zero-point energy (VZPE).