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/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.7050376     -897.1759902     0.4709526     0.0000000 897.1759902
cm-1   2633.5     2138.1     495.4      
eV -24400.585 0.327 -24400.258 -24413.400 0.265 -24413.135 12.815 0.061 12.877 0.000 24413.400
A scaling factor of 0.9613 was used for the vibrational zero-point energy (VZPE).