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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBE1PBE/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 -138.6444829     -138.9784435     0.3339606     0.0000000 138.9784435
cm-1   5936.3     5404.0     532.4      
eV -3772.708 0.736 -3771.972 -3781.796 0.670 -3781.126 9.088 0.066 9.154 0.000 3781.796
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).