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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBEPBE/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.4085788     -896.7898392     0.3812603     0.0000000 896.7898392
cm-1   3454.3     2812.8     641.4      
eV -24392.518 0.428 -24392.090 -24402.893 0.349 -24402.544 10.375 0.080 10.454 0.000 24402.893
A scaling factor of 0.9896 was used for the vibrational zero-point energy (VZPE).