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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B1B95/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -897.1007000     -897.4571795     0.3564795     0.0000000 897.4571795
cm-1   3796.9     3206.6     590.3      
eV -24411.352 0.471 -24410.881 -24421.052 0.398 -24420.654 9.700 0.073 9.773 0.000 24421.052
A scaling factor of 0.9585 was used for the vibrational zero-point energy (VZPE).