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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.5341682     -137.8468305     0.3126623     0.0000000 137.8468305
cm-1   5775.2     5336.7     438.5      
eV -3742.495 0.716 -3741.779 -3751.003 0.662 -3750.341 8.508 0.054 8.562 0.000 3751.003
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).