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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HSEh1PBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.3488615     -896.7286587     0.3797972     0.0000000 896.7286587
cm-1   3624.4     3167.1     457.3      
eV -24390.893 0.449 -24390.444 -24401.228 0.393 -24400.835 10.335 0.057 10.392 0.000 24401.228
A scaling factor of 0.9619 was used for the vibrational zero-point energy (VZPE).