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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

TPSSh/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -897.1460333     -897.5072260     0.3611927     0.0000000 897.5072260
cm-1   3691.2     3121.5     569.7      
eV -24412.585 0.458 -24412.127 -24422.414 0.387 -24422.027 9.829 0.071 9.899 0.000 24422.414
A scaling factor of 0.9683 was used for the vibrational zero-point energy (VZPE).