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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -30.4269880     -30.7439537     0.3169657     0.0000000 30.7439537
cm-1   5776.8     5330.6     446.2      
eV -827.960 0.716 -827.244 -836.586 0.661 -835.925 8.625 0.055 8.680 0.000 836.586
A scaling factor of 0.9528 was used for the vibrational zero-point energy (VZPE).