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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

TPSSh/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.9784608     -138.3103713     0.3319105     0.0000000 138.3103713
cm-1   5684.0     5196.2     487.9      
eV -3754.585 0.705 -3753.880 -3763.617 0.644 -3762.972 9.032 0.060 9.092 0.000 3763.617
A scaling factor of 0.9657 was used for the vibrational zero-point energy (VZPE).