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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

mPW1PW91/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 -896.8501101     -897.2357481     0.3856380     0.0000000 897.2357481
cm-1   3623.1     3067.9     555.3      
eV -24404.533 0.449 -24404.083 -24415.026 0.380 -24414.646 10.494 0.069 10.563 0.000 24415.026
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).