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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBEPBEultrafine/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 -896.3516170     -896.7377513     0.3861343     0.0000000 896.7377513
cm-1   3449.5     2858.0     591.4      
eV -24390.968 0.428 -24390.540 -24401.475 0.354 -24401.121 10.507 0.073 10.581 0.000 24401.475
A scaling factor of 0.9939 was used for the vibrational zero-point energy (VZPE).