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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBEPBEultrafine/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.2888059     -896.6618564     0.3730505     0.0000000 896.6618564
cm-1   3472.3     2979.3     493.0      
eV -24389.259 0.431 -24388.828 -24399.410 0.369 -24399.041 10.151 0.061 10.212 0.000 24399.410
A scaling factor of 0.9942 was used for the vibrational zero-point energy (VZPE).