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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

mPW1PW91/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -892.2804241     -892.6327971     0.3523730     0.0000000 892.6327971
cm-1   3771.8     3316.5     455.2      
eV -24280.185 0.468 -24279.717 -24289.774 0.411 -24289.362 9.589 0.056 9.645 0.000 24289.774
A scaling factor of 0.9496 was used for the vibrational zero-point energy (VZPE).