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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

LSDA/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -881.8149089     -882.0471533     0.2322443     0.0000000 882.0471533
cm-1   2537.1     2460.6     76.6      
eV -23995.404 0.315 -23995.089 -24001.724 0.305 -24001.419 6.320 0.009 6.329 0.000 24001.724
A scaling factor of 0.8955 was used for the vibrational zero-point energy (VZPE).