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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBEPBE/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6459041     -138.9785630     0.3326589     0.0000000 138.9785630
cm-1   5681.2     5176.6     504.6      
eV -3772.747 0.704 -3772.043 -3781.799 0.642 -3781.157 9.052 0.063 9.115 0.000 3781.799
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).