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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CCD/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.4229495     -895.7988935     0.3759440     0.0000000 895.7988935
cm-1   3731.9     3263.6     468.3      
eV -24365.698 0.463 -24365.235 -24375.928 0.405 -24375.523 10.230 0.058 10.288 0.000 24375.928
A scaling factor of 0.9645 was used for the vibrational zero-point energy (VZPE).