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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP2/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 -895.9497718     -896.3013674     0.3515955     0.0000000 896.3013674
cm-1   3794.7     3278.5     516.2      
eV -24380.033 0.470 -24379.563 -24389.601 0.406 -24389.194 9.567 0.064 9.631 0.000 24389.601
A scaling factor of 0.9529 was used for the vibrational zero-point energy (VZPE).