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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

M06-2X/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.9647194     -897.3253072     0.3605878     0.0000000 897.3253072
cm-1   3892.4     3316.1     576.3      
eV -24407.651 0.483 -24407.169 -24417.463 0.411 -24417.052 9.812 0.071 9.884 0.000 24417.463
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).