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/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.9284377     -896.2810471     0.3526094     0.0000000 896.2810471
cm-1   3941.3     3407.2     534.1      
eV -24379.453 0.489 -24378.964 -24389.048 0.422 -24388.625 9.595 0.066 9.661 0.000 24389.048
A scaling factor of 0.957 was used for the vibrational zero-point energy (VZPE).