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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBEPBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.2888387     -896.6617818     0.3729431     0.0000000 896.6617818
cm-1   3475.0     2979.5     495.5      
eV -24389.260 0.431 -24388.829 -24399.408 0.369 -24399.039 10.148 0.061 10.210 0.000 24399.408
A scaling factor of 0.9942 was used for the vibrational zero-point energy (VZPE).