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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

mPW1PW91/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7544455     -139.0898971     0.3354517     0.0000000 139.0898971
cm-1   5949.6     5413.7     535.8      
eV -3775.700 0.738 -3774.963 -3784.829 0.671 -3784.157 9.128 0.066 9.195 0.000 3784.829
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).