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

B3PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.6521933     -897.0144154     0.3622221     0.0000000 897.0144154
cm-1   3677.1     3147.9     529.2      
eV -24399.147 0.456 -24398.691 -24409.004 0.390 -24408.613 9.857 0.066 9.922 0.000 24409.004
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).