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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CCSD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.8949296     -896.2424170     0.3474874     0.0000000 896.2424170
cm-1   3870.6     3354.8     515.8      
eV -24378.541 0.480 -24378.061 -24387.996 0.416 -24387.580 9.456 0.064 9.520 0.000 24387.996
A scaling factor of 0.9412 was used for the vibrational zero-point energy (VZPE).