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

B3LYP/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -508.6328987     -509.1074849     0.4745862     0.0000000 509.1074849
cm-1   2619.5     2202.5     416.9      
eV -13840.605 0.325 -13840.280 -13853.519 0.273 -13853.246 12.914 0.052 12.966 0.000 13853.519
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).