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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP2/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.9291028     -129.3738932     0.4447904     0.0000000 129.3738932
cm-1   2453.7     3523.9     -1070.2      
eV -3508.339 0.304 -3508.035 -3520.443 0.437 -3520.006 12.103 -0.133 11.971 0.000 3520.443
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).