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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

wB97X-D/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7554852     -139.0826058     0.3271206     0.0000000 139.0826058
cm-1   5684.9     5202.8     482.1      
eV -3775.729 0.705 -3775.024 -3784.630 0.645 -3783.985 8.901 0.060 8.961 0.000 3784.630
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).