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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5645793     -138.8867162     0.3221369     0.0000000 138.8867162
cm-1   5782.0     5303.5     478.4      
eV -3770.534 0.717 -3769.817 -3779.300 0.658 -3778.642 8.766 0.059 8.825 0.000 3779.300
A scaling factor of 0.9494 was used for the vibrational zero-point energy (VZPE).