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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HF/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -894.4678700     -894.8026125     0.3347424     0.0000000 894.8026125
cm-1   4032.3     3499.6     532.6      
eV -24339.709 0.500 -24339.209 -24348.817 0.434 -24348.383 9.109 0.066 9.175 0.000 24348.817
A scaling factor of 0.9046 was used for the vibrational zero-point energy (VZPE).