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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP2=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 -895.4610938     -895.8336356     0.3725418     0.0000000 895.8336356
cm-1   3659.6     3225.8     433.8      
eV -24366.736 0.454 -24366.282 -24376.873 0.400 -24376.473 10.137 0.054 10.191 0.000 24376.873
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).