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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBE1PBE/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 -896.3544327     -896.7375990     0.3831663     0.0000000 896.7375990
cm-1   3642.5     3089.7     552.8      
eV -24391.045 0.452 -24390.593 -24401.471 0.383 -24401.088 10.426 0.069 10.495 0.000 24401.471
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).