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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBEPBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -884.5919589     -884.8123207     0.2203618     0.0000000 884.8123207
cm-1   2446.0     2338.0     108.1      
eV -24070.971 0.303 -24070.668 -24076.968 0.290 -24076.678 5.996 0.013 6.010 0.000 24076.968
A scaling factor of 0.9136 was used for the vibrational zero-point energy (VZPE).