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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.5307532     -137.8434289     0.3126758     0.0000000 137.8434289
cm-1   5772.7     5334.7     437.9      
eV -3742.402 0.716 -3741.686 -3750.910 0.661 -3750.249 8.508 0.054 8.563 0.000 3750.910
A scaling factor of 0.9545 was used for the vibrational zero-point energy (VZPE).