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

mPW1PW91/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.9784743     -897.3621413     0.3836670     0.0000000 897.3621413
cm-1   3661.6     3063.4     598.2      
eV -24408.026 0.454 -24407.572 -24418.466 0.380 -24418.086 10.440 0.074 10.514 0.000 24418.466
A scaling factor of 0.954 was used for the vibrational zero-point energy (VZPE).