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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP3=FULL/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 -138.5830070     -138.9125578     0.3295507     0.0000000 138.9125578
cm-1   6069.7     5565.0     504.7      
eV -3771.035 0.753 -3770.283 -3780.003 0.690 -3779.313 8.968 0.063 9.030 0.000 3780.003
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).