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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B1B95/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.9552261     -897.3322105     0.3769844     0.0000000 897.3322105
cm-1   3677.9     3054.8     623.2      
eV -24407.393 0.456 -24406.937 -24417.651 0.379 -24417.272 10.258 0.077 10.336 0.000 24417.651
A scaling factor of 0.9586 was used for the vibrational zero-point energy (VZPE).