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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HSEh1PBE/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 -138.6569647     -138.9911383     0.3341736     0.0000000 138.9911383
cm-1   5934.0     5397.5     536.5      
eV -3773.048 0.736 -3772.312 -3782.141 0.669 -3781.472 9.093 0.067 9.160 0.000 3782.141
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).