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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBEPBEultrafine/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     -138.9785631     0.3326589     0.0000000 138.9785631
cm-1   5654.3     5150.8     503.5      
eV -3772.747 0.701 -3772.046 -3781.799 0.639 -3781.160 9.052 0.062 9.115 0.000 3781.799
A scaling factor of 0.9888 was used for the vibrational zero-point energy (VZPE).