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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP2=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.2924288     -895.6538049     0.3613760     0.0000000 895.6538049
cm-1   3618.8     3307.1     311.6      
eV -24362.146 0.449 -24361.697 -24371.979 0.410 -24371.569 9.834 0.039 9.872 0.000 24371.979
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).