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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

M06-2X/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 -896.7695364     -897.1481780     0.3786416     0.0000000 897.1481780
cm-1   3941.3     3351.4     589.9      
eV -24402.340 0.489 -24401.851 -24412.643 0.416 -24412.228 10.303 0.073 10.376 0.000 24412.643
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).