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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B1B95/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -892.3321342     -892.6775005     0.3453663     0.0000000 892.6775005
cm-1   3807.2     3371.4     435.8      
eV -24281.592 0.472 -24281.120 -24290.990 0.418 -24290.572 9.398 0.054 9.452 0.000 24290.990
A scaling factor of 0.9549 was used for the vibrational zero-point energy (VZPE).