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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

QCISD/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 -895.4421037     -895.8193883     0.3772847     0.0000000 895.8193883
cm-1   3679.0     3164.8     514.2      
eV -24366.219 0.456 -24365.763 -24376.485 0.392 -24376.093 10.266 0.064 10.330 0.000 24376.485
A scaling factor of 0.9687 was used for the vibrational zero-point energy (VZPE).