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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP2/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 -895.4356292     -895.8096249     0.3739957     0.0000000 895.8096249
cm-1   3601.9     3180.9     421.0      
eV -24366.043 0.447 -24365.596 -24376.220 0.394 -24375.825 10.177 0.052 10.229 0.000 24376.220
A scaling factor of 0.959 was used for the vibrational zero-point energy (VZPE).