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

CCSD(T)=FULL/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.4977024     -895.8735444     0.3758420     0.0000000 895.8735444
cm-1   3632.3     3121.2     511.1      
eV -24367.732 0.450 -24367.281 -24377.959 0.387 -24377.572 10.227 0.063 10.291 0.000 24377.959
A scaling factor of 0.9712 was used for the vibrational zero-point energy (VZPE).