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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYPultrafine/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.8023032     -139.1368361     0.3345329     0.0000000 139.1368361
cm-1   5901.9     5373.0     529.0      
eV -3777.003 0.732 -3776.271 -3786.106 0.666 -3785.440 9.103 0.066 9.169 0.000 3786.106
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).