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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CCSD=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.9971510     -896.3438191     0.3466680     0.0000000 896.3438191
cm-1   3914.0     3394.8     519.2      
eV -24381.322 0.485 -24380.837 -24390.756 0.421 -24390.335 9.433 0.064 9.498 0.000 24390.756
A scaling factor of 0.9481 was used for the vibrational zero-point energy (VZPE).