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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBE1PBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.4800700     -896.8617270     0.3816570     0.0000000 896.8617270
cm-1   3688.5     3091.5     597.0      
eV -24394.463 0.457 -24394.006 -24404.849 0.383 -24404.465 10.385 0.074 10.459 0.000 24404.849
A scaling factor of 0.9596 was used for the vibrational zero-point energy (VZPE).