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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBE1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6475235     -138.9794164     0.3318930     0.0000000 138.9794164
cm-1   5700.0     5200.6     499.4      
eV -3772.791 0.707 -3772.084 -3781.822 0.645 -3781.177 9.031 0.062 9.093 0.000 3781.822
A scaling factor of 0.961 was used for the vibrational zero-point energy (VZPE).