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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

mPW1PW91/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.9385949     -138.2749943     0.3363994     0.0000000 138.2749943
cm-1   5676.4     5158.3     518.1      
eV -3753.500 0.704 -3752.796 -3762.654 0.640 -3762.014 9.154 0.064 9.218 0.000 3762.654
A scaling factor of 0.9546 was used for the vibrational zero-point energy (VZPE).