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

CCD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.2635143     -895.6312621     0.3677478     0.0000000 895.6312621
cm-1   3706.6     3357.3     349.3      
eV -24361.359 0.460 -24360.900 -24371.366 0.416 -24370.950 10.007 0.043 10.050 0.000 24371.366
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).