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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP=FULL/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5438256     -138.8778720     0.3340464     0.0000000 138.8778720
cm-1   5931.2     5435.8     495.5      
eV -3769.969 0.735 -3769.234 -3779.059 0.674 -3778.385 9.090 0.061 9.151 0.000 3779.059
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).