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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

BLYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -897.1204233     -897.4869230     0.3664997     0.0000000 897.4869230
cm-1   3514.2     2876.9     637.4      
eV -24411.888 0.436 -24411.452 -24421.861 0.357 -24421.504 9.973 0.079 10.052 0.000 24421.861
A scaling factor of 0.997 was used for the vibrational zero-point energy (VZPE).