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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CID/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -890.3656936     -890.7049596     0.3392660     0.0000000 890.7049596
cm-1   3937.6     3596.9     340.7      
eV -24228.083 0.488 -24227.594 -24237.315 0.446 -24236.869 9.232 0.042 9.274 0.000 24237.315
A scaling factor of 0.9305 was used for the vibrational zero-point energy (VZPE).