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

LSDA/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -893.6227765     -893.9891303     0.3663538     0.0000000 893.9891303
cm-1   3750.1     3192.9     557.3      
eV -24316.712 0.465 -24316.247 -24326.681 0.396 -24326.286 9.969 0.069 10.038 0.000 24326.681
A scaling factor of 0.9813 was used for the vibrational zero-point energy (VZPE).