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

B3LYPultrafine/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -897.1573722     -897.5287841     0.3714119     0.0000000 897.5287841
cm-1   3681.8     3044.7     637.1      
eV -24412.894 0.456 -24412.437 -24423.000 0.377 -24422.623 10.107 0.079 10.186 0.000 24423.000
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).