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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

wB97X-D/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.9395769     -138.2716698     0.3320928     0.0000000 138.2716698
cm-1   5629.8     5145.2     484.6      
eV -3753.527 0.698 -3752.829 -3762.563 0.638 -3761.926 9.037 0.060 9.097 0.000 3762.563
A scaling factor of 0.9478 was used for the vibrational zero-point energy (VZPE).