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

B1B95/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.9018247     -897.2367596     0.3349349     0.0000000 897.2367596
cm-1   3871.2     3307.9     563.4      
eV -24405.940 0.480 -24405.460 -24415.054 0.410 -24414.644 9.114 0.070 9.184 0.000 24415.054
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).