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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBE1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.5431620     -896.9011312     0.3579692     0.0000000 896.9011312
cm-1   3813.4     3242.7     570.7      
eV -24396.180 0.473 -24395.707 -24405.921 0.402 -24405.519 9.741 0.071 9.812 0.000 24405.921
A scaling factor of 0.961 was used for the vibrational zero-point energy (VZPE).