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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B1B95/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.8398743     -897.2147898     0.3749155     0.0000000 897.2147898
cm-1   3653.4     3180.6     472.8      
eV -24404.254 0.453 -24403.801 -24414.456 0.394 -24414.062 10.202 0.059 10.261 0.000 24414.456
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).