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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP4/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -890.1322050     -890.4937529     0.3615479     0.0000000 890.4937529
cm-1   3126.2     3013.4     112.8      
eV -24221.729 0.388 -24221.342 -24231.567 0.374 -24231.194 9.838 0.014 9.852 0.000 24231.567
A scaling factor of 0.9698 was used for the vibrational zero-point energy (VZPE).