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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3LYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -897.1484098     -897.5157630     0.3673531     -897.0816668 0.4340962
cm-1   3700.0     3091.6     608.4      
eV -24412.650 0.459 -24412.191 -24422.646 0.383 -24422.263 9.996 0.075 10.072 -24410.834 11.812
A scaling factor of 0.9666 was used for the vibrational zero-point energy (VZPE).