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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBE1PBE/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -891.7830314     -892.1322031     0.3491717     0.0000000 892.1322031
cm-1   3823.9     3365.3     458.6      
eV -24266.650 0.474 -24266.176 -24276.152 0.417 -24275.735 9.501 0.057 9.558 0.000 24276.152
A scaling factor of 0.9598 was used for the vibrational zero-point energy (VZPE).